 1.0 Version
**************************************************
     The number of configurations
--------------------------------------------------
        842
**************************************************
     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
--------------------------------------------------
       117    79   850
**************************************************
     Basis set for La
--------------------------------------------------
         26      8
         26      7
         10      7
          1      4
         21      8
         10      6
         41      8
         31      8
         69      8
         31      7
         21      6
         31      6
         13      5
         41      6
         21      5
         16      2
         26      3
         17      4
         17      5
         31      5
         36      8
         21      1
         36      6
         71      7
         20      3
         19      6
         20      2
         25      6
         51      8
         25      5
         22      4
         36      5
        189      2
         22      7
         61      7
         51      7
         24      4
         24      2
         56      8
         27      1
         75      5
         36      3
         30      4
         30      3
         36      2
         30      1
         29      2
        301      5
         36      1
         41      4
         56      7
        443      5
         34      4
         34      2
         33      7
         86      8
         41      2
         41      1
         40      7
        188      2
         40      3
         56      6
         39      6
         51      5
         46      4
         46      3
         46      2
         46      1
         45      8
         45      7
         45      5
         56      5
         51      3
         56      4
         51      1
         50      6
         50      4
         49      3
         50      2
         56      3
         56      2
         56      1
         54      8
         54      2
         54      4
         54      7
         54      6
         61      3
         59      3
         66      3
         67      7
         68      5
         71      6
         68      8
         71      5
         70      6
        118      2
        145      1
        148      1
        147      1
        302      5
        305      5
        304      5
        316      4
        393      8
        394      8
        395      8
        439      5
        440      5
        586      8
        442      5
        512      5
        513      5
        514      5
        515      5
        584      8
        585      8
**************************************************
     Basis set for Mn
--------------------------------------------------
          1      9
          1     10
          1     11
          1     12
          1     13
          1     14
          1     15
          1     16
         13     10
         23     12
         31     16
         25     12
         96     13
        101     13
         28     12
         36     12
         29     16
         30     12
         35     12
         41     15
         43     15
         44     11
         44     15
         45     11
         78      9
         79      9
         84     13
         92     13
        820     14
         95     13
         99      9
        100      9
        100     13
        102     13
        105     13
        104     13
        110     10
        111     10
        112     14
        116     15
        127     14
        128     14
        129     10
        130     10
        131     10
        138     14
        156     14
        188      9
        188     13
        189      9
        189     13
        190     13
        208     10
        234     15
        235     15
        236     15
        291     12
        544     16
        545     16
        546     16
        578     12
        579     12
        606     15
        608     15
        609     14
        609     15
        610     14
        634     10
        635     10
        636     10
        721      9
        750     14
        751     14
        762     12
        763     12
        764     12
        765     12
        805      9
        806      9
**************************************************
     Basis set for O 
--------------------------------------------------
         41     40
         10     39
         10     38
          1     20
         41     38
         46     40
         41     37
          1     24
         26     39
         10     34
         26     38
         21     38
        266     32
         31     39
        426     17
         31     38
         21     36
         36     30
         10     28
         41     36
          3     22
         36     27
        246     31
         21     34
         41     35
          4     17
        326     35
        265     30
        416     36
         51     39
         36     24
         26     32
         11     17
         11     21
         26     31
         12     34
        830     28
        276     39
         41     33
        321     29
        356     17
        666     28
        196     24
         17     32
         17     33
         17     35
        626     36
         26     29
         26     28
         18     26
         51     32
         21     25
         31     35
        616     38
        631     22
        811     29
         26     26
         19     22
        391     35
        756     37
         19     29
         19     30
         19     31
         31     34
         31     33
        521     22
         26     22
         31     32
        496     23
        526     38
        596     39
         20     19
         31     31
         46     36
         56     32
         20     24
        296     21
         20     28
        761     22
        166     39
         31     28
         31     27
         31     26
         36     21
        486     34
        446     32
        346     32
         36     18
        351     37
         25     18
         24     40
         35     28
         34     25
         31     22
        471     20
        501     36
        681     32
        361     21
        630     34
         24     30
         34     19
         33     29
         24     21
         23     23
         24     20
        225     40
         23     37
         23     27
        236     30
         23     35
         61     32
        165     39
        485     22
         27     19
        436     31
         33     17
        646     22
        231     36
         86     23
        186     17
         29     40
         29     37
        766     21
         29     30
         56     30
        201     21
         29     24
         29     23
         29     21
         29     20
        396     25
         32     23
         29     18
         29     17
         46     34
        270     40
         46     32
        236     23
        291     27
         38     36
         39     17
         39     29
         41     28
         39     31
         39     34
        696     34
         41     27
        556     33
         41     26
         40     23
         85     23
         41     25
         40     30
         46     31
         51     26
         91     20
         41     21
         41     20
        124     26
        156     32
         46     30
         46     29
        796     32
         46     26
         46     24
         46     23
         46     22
         44     18
         46     20
         46     19
        661     40
        701     34
        566     29
         44     34
        796     22
         51     20
        200     24
        181     33
        495     23
        291     26
         48     17
        645     22
        311     26
        264     30
         50     28
        820     34
         54     17
         56     29
        401     25
        726     20
        606     33
         56     20
        576     39
         55     22
         55     36
         61     20
         55     31
        275     28
         55     34
         58     20
         58     26
         58     32
         68     27
        700     34
         71     21
         76     24
         77     24
         81     25
         81     24
        525     25
         80     25
         82     36
        371     38
         84     36
         87     20
         91     32
        731     37
         98     18
        106     17
        111     20
        541     33
        109     17
        625     24
        624     24
        115     37
        274     28
        117     37
        119     29
        126     32
        125     26
        122     29
        123     29
        132     23
        730     19
        136     32
        135     23
        137     33
        139     27
        565     30
        141     27
        142     36
        286     38
        144     36
        149     21
        150     27
        152     27
        153     18
        154     18
        155     32
        157     30
        161     29
        160     30
        651     24
        163     29
        164     39
        171     18
        170     18
        169     39
        172     38
        461     31
        174     38
        175     26
        180     33
        178     26
        179     26
        182     31
        591     31
        184     31
        185     29
        191     32
        190     17
        189     17
        195     32
        197     24
        306     28
        304     28
        202     18
        476     39
        206     18
        205     18
        207     19
        211     32
        210     19
        216     39
        215     32
        214     32
        217     39
        221     39
        220     39
        222     39
        540     29
        224     39
        227     40
        228     40
        229     40
        230     36
        280     36
        233     36
        235     23
        235     30
        237     17
        238     17
        241     17
        242     29
        243     29
        244     29
        245     31
        247     38
        251     23
        250     38
        252     31
        256     31
        256     28
        261     28
        261     19
        260     19
        262     29
        263     29
        267     32
        268     32
        269     32
        272     22
        272     40
        273     22
        273     40
        277     34
        278     25
        278     34
        279     25
        279     29
        279     34
        280     25
        285     33
        282     29
        283     30
        284     30
        287     38
        288     34
        289     34
        290     26
        292     27
        293     20
        294     20
        294     33
        295     20
        295     33
        297     21
        298     21
        299     20
        300     20
        302     28
        303     20
        771     28
        304     18
        307     26
        438     35
        309     26
        310     26
        316     32
        313     26
        314     26
        315     32
        317     20
        318     20
        319     20
        320     29
        322     34
        323     39
        324     39
        325     39
        327     17
        328     37
        329     37
        466     17
        331     37
        332     37
        333     19
        465     19
        337     19
        338     34
        339     34
        340     25
        611     31
        343     25
        344     32
        345     32
        347     34
        348     34
        349     36
        350     36
        352     37
        353     37
        354     31
        354     37
        355     31
        357     17
        358     17
        359     37
        360     37
        362     21
        363     31
        364     33
        365     33
        366     33
        367     31
        656     19
        369     31
        370     31
        372     38
        373     38
        456     31
        375     38
        376     38
        377     28
        378     28
        381     28
        536     29
        536     20
        384     28
        385     28
        390     25
        388     28
        389     25
        392     35
        397     25
        398     38
        399     38
        400     25
        402     34
        403     34
        404     25
        405     25
        406     24
        407     24
        408     24
        409     20
        410     20
        411     20
        412     31
        413     36
        414     36
        781     21
        417     36
        418     17
        419     17
        650     30
        421     17
        422     35
        423     35
        424     18
        425     18
        427     17
        511     28
        429     17
        430     17
        431     17
        432     34
        433     34
        434     31
        435     31
        437     40
        444     35
        445     35
        447     21
        448     36
        449     28
        450     38
        451     38
        452     34
        453     31
        736     37
        454     31
        454     34
        455     31
        455     34
        457     31
        458     31
        458     32
        459     29
        459     31
        459     32
        460     29
        460     31
        460     32
        462     19
        463     19
        463     32
        464     19
        464     32
        467     29
        468     29
        469     27
        470     27
        472     20
        835     24
        474     20
        475     39
        481     30
        478     22
        478     30
        561     32
        479     22
        636     23
        479     39
        480     22
        636     20
        480     39
        482     22
        483     22
        484     22
        487     34
        488     22
        489     22
        492     22
        493     22
        494     22
        497     18
        497     23
        498     18
        499     36
        500     23
        500     24
        500     36
        501     23
        501     24
        510     28
        502     36
        506     24
        503     26
        506     19
        504     26
        505     19
        505     24
        509     28
        507     24
        507     26
        508     26
        508     28
        516     33
        515     28
        514     28
        517     22
        518     22
        519     22
        520     22
        522     18
        522     22
        523     18
        524     25
        527     38
        528     30
        529     30
        530     37
        531     37
        532     37
        533     30
        534     17
        534     30
        535     20
        644     26
        537     29
        538     20
        538     29
        539     29
        542     21
        542     33
        543     21
        543     33
        544     21
        546     33
        545     33
        547     20
        551     20
        550     20
        552     20
        553     20
        554     20
        555     20
        557     33
        558     33
        559     19
        560     19
        562     29
        563     29
        564     29
        564     30
        565     29
        567     26
        568     31
        569     31
        570     22
        571     22
        601     22
        573     22
        574     22
        575     39
        576     38
        577     38
        577     39
        580     33
        581     33
        582     33
        583     37
        587     35
        588     35
        589     31
        590     31
        592     31
        593     31
        594     39
        595     39
        597     39
        598     32
        599     32
        600     32
        600     34
        602     22
        603     22
        604     22
        605     33
        606     30
        721     19
        607     33
        607     37
        720     19
        608     32
        608     33
        608     37
        609     30
        609     32
        609     33
        609     37
        609     40
        610     30
        610     31
        610     37
        610     40
        612     31
        615     40
        613     31
        621     40
        620     38
        622     40
        623     24
        627     34
        627     36
        628     34
        629     34
        632     22
        633     22
        633     23
        634     18
        634     19
        634     20
        634     22
        634     23
        635     18
        635     19
        635     20
        635     23
        641     26
        640     19
        637     23
        639     19
        642     26
        643     26
        647     30
        648     30
        649     30
        650     24
        652     24
        653     24
        654     19
        655     19
        657     25
        658     25
        659     25
        660     40
        662     36
        663     36
        664     22
        665     22
        667     28
        668     28
        669     28
        670     31
        671     18
        672     18
        673     27
        674     27
        675     27
        675     38
        676     30
        677     30
        825     34
        679     30
        680     30
        682     32
        683     21
        684     21
        685     21
        686     25
        687     25
        688     25
        689     25
        689     40
        690     40
        691     40
        692     30
        692     37
        693     37
        694     34
        695     34
        697     34
        698     34
        699     34
        702     40
        703     40
        704     37
        705     37
        706     37
        707     40
        708     23
        709     23
        710     26
        711     26
        712     26
        713     26
        714     25
        715     25
        716     23
        716     25
        717     25
        718     25
        719     20
        722     17
        723     17
        724     17
        725     29
        727     19
        727     20
        728     19
        728     20
        729     19
        732     37
        733     37
        734     30
        735     30
        737     38
        738     38
        739     38
        740     20
        741     24
        742     24
        743     24
        744     28
        745     28
        746     39
        747     39
        748     28
        749     37
        752     31
        753     31
        754     31
        755     37
        757     37
        758     37
        759     22
        760     22
        763     21
        763     28
        764     21
        764     28
        765     21
        767     21
        768     28
        769     26
        770     21
        770     26
        771     21
        772     21
        806     29
        805     29
        775     21
        776     21
        777     38
        778     23
        779     21
        780     21
        782     37
        783     37
        784     37
        785     37
        786     25
        787     25
        788     25
        789     24
        790     24
        791     22
        792     22
        793     22
        794     22
        795     22
        795     32
        797     39
        798     39
        799     39
        800     38
        801     38
        802     38
        803     29
        804     29
        807     29
        808     29
        809     29
        810     29
        812     29
        813     29
        814     23
        815     23
        816     23
        817     34
        818     34
        819     32
        819     34
        820     32
        821     32
        821     34
        822     34
        823     34
        824     34
        826     31
        827     31
        828     24
        829     24
        829     28
        830     24
        831     24
        832     24
        833     24
        834     24
        836     28
        837     27
        837     28
        838     27
        838     28
        839     39
        840     39
        841     26
        842     26
**************************************************
     Configuration num.      1
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95857161446432       5.070713294970866E-002 -4.040251484894323E-002
  5.012288085603386E-002   7.91104032066163      -4.322672607346088E-002
 -4.152176863883272E-002 -4.522435751006789E-002   7.99208938228105     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138642802947882       0.192940932510315       4.879424929953662E-002
   4.20141873176611       0.158880735975813       4.234243236617240E-002
  0.228612235847059        4.07975827823546       1.227752405196734E-002
   7.88643526077623        7.72205389353256        3.94699310068469     
   4.14529989663888        4.19701955625009       3.611579073607701E-003
   3.84410978467907        7.78934739498526        3.97863774134387     
   7.77999472654041        3.84968610865646        3.95165587489208     
   3.88403470312239        3.76537991418057        3.98571143330853     
   2.01140938031228        1.97920456752521        2.01704547209805     
   5.99065407529417        2.00428815403983        1.99691709267551     
   2.03627262853029        5.93452336917935        1.99538152470264     
   6.01563290128182        5.95961404584390        1.97536731177847     
   1.99083732730782        1.95640412032127        6.01281630604986     
   5.97008289565560        1.98157880809330        5.99272311115119     
   2.01599062339157        5.91175693358331        5.99142449193378     
   5.99525795476016        5.93742509649090        5.97136314949919     
   2.24531984464859        1.57294685358452       0.157326231404151     
   1.74898297427842        7.89937592853561        2.36718050384384     
   7.89461981448478        2.36185069419045        1.61021833585489     
   5.55981845656414        2.27794875721529       0.126365359418211     
   6.31473115106833       0.136851380113332        1.60492026016661     
   4.08663051886298        1.64706015484170        2.38353455329996     
   1.60844460396842        6.18622288672572       0.129235696586554     
   2.32388630812165        3.96965198501514        1.62327159151487     
   7.90274149920269        5.66736701772891        2.37100498746430     
   6.29434506287011        5.54538309017969       6.335529764155641E-002
   5.66622667470626        3.87169808988448        2.38832521727580     
   4.12869972831712        6.25201073858464        1.57959692364721     
   1.77774549738334        2.38616198052497        3.87662342822404     
   1.76282328045591        7.86315069947164        5.65903397192346     
  2.815895661791259E-003   2.19936062006284        6.33865431362103     
   6.42186072388379        1.73020192910728        3.86709883007877     
   6.27036638123706        7.88358566014658        6.29160080941027     
   3.97894619331118        1.71416461517470        5.68655647590158     
   2.46427028252399        5.68278931408554        3.86137152263587     
   2.26984160135502        3.96102686345549        6.32325036967173     
  4.199908863209400E-002   5.62835050015432        5.65160639984121     
   5.73706133595336        6.37446230373849        3.88711751768422     
   5.72067494618853        3.99070973370183        5.65115650059564     
   3.98967950422909        6.19623180889355        6.33052870433160     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.493610584163     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.863849134978729E-002  1.484377414198253E-002  4.671823705129829E-002
 -1.993092786016115E-002  1.534614118486111E-002  4.905160161876140E-002
  6.207750202233080E-002 -2.456509257240041E-002  6.054605457590265E-002
  4.995002963738542E-002  6.857220219984010E-003 -5.280335917100953E-002
 -4.957708774876424E-002 -4.916480247142418E-003  5.130048847425756E-002
 -6.048283712480701E-002  2.345498099274225E-002 -6.143254250382335E-002
  1.939216886558628E-002 -1.627162175050441E-002 -5.002537820289986E-002
 -3.217981387722454E-002 -1.084639857987563E-002 -4.756925040567742E-002
  1.846628109443322E-004 -3.754772625486469E-004 -9.325506617775812E-004
 -2.424388625591587E-004 -9.262197415108335E-004 -1.129460395226916E-003
  1.654370368070374E-003 -1.513965071545511E-003 -1.078091197808755E-003
  1.257750767890102E-003  1.244184799439276E-003 -8.922167952487871E-004
 -1.904758588341333E-004  9.260882866986408E-004  1.365248691756241E-003
  1.063083745503615E-003  1.273935768001086E-003 -9.229303098210811E-005
 -1.175787659653434E-003  4.649793474496740E-003 -9.193250264647908E-004
 -2.030246475027390E-003 -3.608580494246757E-003 -1.053092087526878E-003
 -1.736219703072349E-002  3.159179086809182E-002 -0.407217979348405     
 -2.554093557279239E-002 -2.582909823334239E-002  3.261376167868469E-002
  3.586488716218960E-002  1.952671835149344E-002 -2.114578784524167E-002
  4.698263303005481E-002 -2.320829617049291E-002 -0.397984617295831     
 -8.171649453785857E-003 -0.170397045128162       1.371809834445714E-002
 -3.498340961801678E-002 -2.051982336996195E-002  2.011655389900290E-002
  4.087849794721744E-002 -2.341748037477636E-002 -0.309988719850893     
  2.454458539638943E-002  2.853793161732651E-002 -3.185764250672517E-002
  0.109567035521380      -7.372230316889542E-003  7.652279438000806E-003
 -5.170793313207250E-002  8.918989330254788E-002 -0.177358966420900     
  1.063983226730953E-002  0.170197012290758      -1.177635847536588E-002
 -0.110811302668624       8.338075669305660E-003 -9.563661968087495E-003
  1.742469258599414E-002 -3.524473577455138E-002  0.406103208240145     
  8.221583638885394E-003  0.103538478107837      -1.007722901622323E-002
 -1.175045561018373E-002 -1.562141900781631E-002 -3.215421291040726E-003
 -4.760627998133105E-002  2.402685000270507E-002  0.398598792718070     
 -1.061806649336772E-002  0.106920529297491      -9.923600062002357E-004
  1.222925204740911E-002  1.297124823973961E-002  6.562483995341323E-003
 -4.194825377896211E-002  2.431570614594154E-002  0.310136853273502     
 -1.151584028646492E-002 -0.106774834081058       1.182767550170326E-002
 -2.582189041465719E-002  1.721876831876482E-002  1.922960171501930E-002
  5.216344447978037E-002 -9.118213822203305E-002  0.177850186737734     
  8.110702012482965E-003 -0.102951353974638       4.387349461687687E-004
  2.845343013675110E-002 -2.061365411307448E-002 -1.559772464705050E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.243285507096695        1.53222593762088        3.17201439371003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.372419418446405       0.953090968502265        1.65467435335179     
**************************************************
     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.)
--------------------------------------------------
   7.95866894257617       5.053015402404036E-002 -3.992797913953474E-002
  5.012350312564905E-002   7.91122798097879      -4.311791659030042E-002
 -4.152107477747177E-002 -4.522360177553813E-002   7.99195582819097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138636647530848       0.192943786407587       4.880317643623307E-002
   4.20148120442979       0.158792493409404       4.260169549642650E-002
  0.228622322741793        4.07984223438113       1.234400722959224E-002
   7.88654827192973        7.72204528105772        3.94749605437132     
   4.14533377996593        4.19704437098265       3.918930310285325E-003
   3.84415253298876        7.78945062718940        3.97890433566922     
   7.78009535832845        3.84959179803840        3.95211314997224     
   3.88406641691709        3.76539040913112        3.98593213143712     
   2.01143344638806        1.97920526340107        2.01712932121993     
   5.99072022767757        2.00421461019579        1.99724292231943     
   2.03632907286226        5.93461302377853        1.99554900001806     
   6.01572642365709        5.95964977801547        1.97574839229082     
   1.99083989284539        1.95642053814350        6.01284414231735     
   5.97011605618020        1.98147311395809        5.99296402757799     
   2.01602474174714        5.91184678415856        5.99149984527407     
   5.99532934280699        5.93742196829759        5.97173883231120     
   2.24530236282285        1.57294586368236       0.157403966753812     
   1.74903201208414        7.89948185733519        2.36735912603550     
   7.89472099530955        2.36169825210166        1.61073246241575     
   5.55985413236109        2.27789949111110       0.126650116137393     
   6.31485994937490       0.136686073246267        1.60529215954709     
   4.08670869948326        1.64702158893549        2.38378329477239     
   1.60850201891080        6.18636016247283       0.129389345491663     
   2.32396209836227        3.96976937462721        1.62343821013068     
   7.90289180581759        5.66741072573667        2.37153473577065     
   6.29446823077518        5.54539537448476       6.374052060325670E-002
   5.66632791789859        3.87165644799152        2.38863752296819     
   4.12877027626488        6.25208144788656        1.57988872443229     
   1.77778446683745        2.38614986716553        3.87679023676113     
   1.76286959688082        7.86326670670088        5.65921430063514     
  2.819382393635147E-003   2.19939473675342        6.33858461131382     
   6.42191487688834        1.73009839770336        3.86747635224263     
   6.27035057781888        7.88363141191928        6.29200646207198     
   3.97897820367924        1.71415656676069        5.68677498863239     
   2.46429680073728        5.68290898882468        3.86157872832690     
   2.26986634013163        3.96106262757607        6.32338213527479     
  4.198636515782254E-002   5.62851417358392        5.65155372412846     
   5.73722601700325        6.37451573024229        3.88746532737597     
   5.72077196068994        3.99067388330248        5.65149591305162     
   3.98978929364196        6.19629399513191        6.33077283050721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.493794308350     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.026710508503169E-002  1.264198875157488E-002  4.765175903003093E-002
 -2.269303377860215E-002  1.464802642482369E-002  4.754233240631008E-002
  5.903302053747528E-002 -2.067028026862456E-002  6.152425732988992E-002
  4.465174858722955E-002  1.012796136473923E-002 -5.268634561769703E-002
 -4.411249933861524E-002 -9.170462830431474E-003  5.030841445313722E-002
 -5.762472105875067E-002  2.124642650666899E-002 -6.239518600055637E-002
  1.737725779956883E-002 -1.263754187885065E-002 -5.309078570607943E-002
 -2.755867048163716E-002 -1.197604070936852E-002 -4.964005902867803E-002
  2.555663489972248E-005 -2.332677384098050E-004  6.070045903731432E-004
  5.843971917463508E-004 -1.700095631572625E-003  9.894246069122698E-004
 -3.914656420192115E-004 -8.193612190789114E-004 -1.275766716253826E-003
 -3.078884777307011E-004 -1.519081881356856E-003  1.777486260706182E-003
  9.191335295466575E-004  1.667636287708820E-004  2.330161623781783E-003
  6.500999114278821E-003  4.474595881175924E-003  6.418652244566561E-003
 -1.356342717451507E-003  4.985849328874381E-003  9.774086093035081E-005
 -1.744328377098917E-003 -2.423571377050511E-003 -4.441006432609827E-003
 -1.626301739375232E-002  3.156754480063791E-002 -0.405387616865378     
 -2.690315968241431E-002 -2.342192578625258E-002  3.325365759107158E-002
  3.369249440430949E-002  2.017734119567689E-002 -2.163016341336148E-002
  4.869228957472507E-002 -2.430994802276153E-002 -0.395738452086742     
 -8.761888717757569E-003 -0.167540060415083       1.330364660620913E-002
 -3.355111634352169E-002 -2.089055869007466E-002  1.972681305536509E-002
  4.099980786924219E-002 -2.425285712446270E-002 -0.311315007860718     
  2.548515221957688E-002  2.532988785998736E-002 -3.282748335066633E-002
  0.112006907003611      -7.871864724631724E-003  7.482188975970254E-003
 -5.292378540856544E-002  8.844118084743249E-002 -0.175660991841644     
  9.649856788898913E-003  0.169205152179807      -1.109177958018503E-002
 -0.113110431873679       9.038611519877405E-003 -9.494704575698803E-003
  1.713479708687017E-002 -3.514325803226703E-002  0.402371074135205     
  7.945623467742456E-003  0.104875939740515      -1.116151941596385E-002
 -1.302137378293707E-002 -1.527948988478874E-002 -3.316232557343570E-003
 -4.873682203285130E-002  2.479832334887471E-002  0.396729351420898     
 -9.651768284072488E-003  0.107313218707051      -1.784166748133850E-003
  1.279329667758304E-002  1.202413829149687E-002  5.817531124848823E-003
 -4.249637475490704E-002  2.395244220711212E-002  0.310613332849482     
 -1.163431171555871E-002 -0.106578360144953       1.084328368246381E-002
 -2.646685272299144E-002  1.681220557773758E-002  2.038102312260342E-002
  4.930945375010638E-002 -9.173743792481669E-002  0.179303647698268     
  8.255623175284809E-003 -0.103396423668854       4.081426622635274E-004
  2.748358270256651E-002 -2.059973470942995E-002 -1.644228492052896E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.02101255568551        3.14034646840546        4.83625432793191     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.306706986400425       0.900041738998666        1.54192501340590     
**************************************************
     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.)
--------------------------------------------------
   7.95876050948536       5.035932305853351E-002 -3.941890965691562E-002
  5.012385772704660E-002   7.91138738125426      -4.299177757755142E-002
 -4.152039531979020E-002 -4.522286172909722E-002   7.99182504651396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138639399167629       0.192948512284277       4.883230076077090E-002
   4.20154298931987       0.158705510309835       4.288875498764241E-002
  0.228627079115387        4.07990472529195       1.241316672334558E-002
   7.88666110519157        7.72201183185946        3.94805023941668     
   4.14534949864136        4.19706775101937       4.238436746230125E-003
   3.84421299337755        7.78951381863927        3.97918900572513     
   7.78017727813914        3.84948934687268        3.95260753005599     
   3.88410674131249        3.76539635645954        3.98618984212210     
   2.01145201362708        1.97920282708335        2.01720401321487     
   5.99077258998080        2.00412359109745        1.99760105676048     
   2.03639385216651        5.93467700174565        1.99572681609549     
   6.01579857908874        5.95967703310921        1.97618204068214     
   1.99083900779803        1.95644305261700        6.01290480865661     
   5.97014282212890        1.98139800280327        5.99324014007597     
   2.01605661870031        5.91188598904597        5.99157520873898     
   5.99542933007984        5.93742556166276        5.97215030226429     
   2.24528706809336        1.57291608544874       0.157429276256356     
   1.74906904778105        7.89952218177207        2.36760034688852     
   7.89481909899082        2.36161191829817        1.61120238005460     
   5.55990513299875        2.27790582861874       0.126852523525913     
   6.31497707087797       0.136437839963160        1.60564276455361     
   4.08676736230847        1.64694112114832        2.38409204934708     
   1.60853199963572        6.18646113593262       0.129551353735531     
   2.32406391921719        3.96985874075701        1.62366153883301     
   7.90298616312666        5.66741771961792        2.37207283167800     
   6.29455585878780        5.54537679297546       6.418526677392589E-002
   5.66642983914913        3.87159950806028        2.38897010600982     
   4.12884384184679        6.25211047864755        1.58024282581386     
   1.77779989623932        2.38614213195720        3.87704413210355     
   1.76289284328709        7.86343433186709        5.65945375697387     
  2.779693105662341E-003   2.19936885616368        6.33856604487237     
   6.42196393938242        1.72993625959980        3.86786336667249     
   6.27027558614944        7.88370391848180        6.29245434581139     
   3.97897902707277        1.71418211103245        5.68707737317383     
   2.46419627973346        5.68302349123434        3.86185630162679     
   2.26985971380728        3.96106338215829        6.32352965832533     
  4.195457955965499E-002   5.62864682317065        5.65155614020487     
   5.73738128821207        6.37455170070078        3.88790713700190     
   5.72089955283323        3.99057536460666        5.65190819318585     
   3.98986378069125        6.19625554401432        6.33105205816913     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.494157396468     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.770676675106930E-002  1.045642555563048E-002  3.999846843657065E-002
 -2.625425237776629E-002  1.490889695938377E-002  4.095059569383758E-002
  5.810653599778600E-002 -1.648842904389173E-002  6.374314820090109E-002
  4.011705771800930E-002  1.668758801008773E-002 -5.037780559558144E-002
 -3.470943418703042E-002 -1.751089889297332E-002  5.382765320679531E-002
 -6.313214164040144E-002  2.662872817336579E-002 -5.392688059840904E-002
  2.006266344389065E-002 -9.122699028235082E-003 -5.336456494114513E-002
 -2.639410295123551E-002 -1.583529100701572E-002 -5.465917811738193E-002
  1.972718599037159E-003 -2.967539353020912E-004  1.526923665845581E-002
  2.833871237090367E-003 -1.421515795734674E-003  3.076279845698375E-003
 -1.216171781297929E-002  2.788979384914280E-003  1.683256749262374E-003
  1.659601202341038E-004 -9.939737009362667E-003  3.596919839854100E-003
  7.922656316214848E-003 -8.099126006349777E-003  2.953521220206704E-003
  1.607016167004519E-002 -2.154814725143166E-003  1.563842863684235E-002
 -4.497312780914073E-003  1.737524526601374E-002  1.543281227350319E-002
 -1.031562681995522E-002 -6.214932040427004E-003 -1.322715035499342E-002
 -1.399013297522378E-002  3.182522679447609E-002 -0.398037342174432     
 -2.795651704890432E-002 -1.755069741192153E-002  3.125915543650278E-002
  3.256841213662395E-002  1.794545256425400E-002 -1.915266313129749E-002
  4.864087440072446E-002 -2.881686700992180E-002 -0.383907762474384     
 -1.065496876928241E-002 -0.158100225174111       1.434269665550880E-002
 -3.374410280279917E-002 -1.927831707399049E-002  1.652063082597853E-002
  3.972212568557439E-002 -2.425012013821808E-002 -0.309913704933774     
  2.119499097592500E-002  2.150337716250227E-002 -3.581234133405312E-002
  0.113140720606924      -1.432381065495958E-002  9.686307280837816E-003
 -5.238340440424052E-002  8.758461715917336E-002 -0.175931734475695     
  6.778582201719281E-003  0.168673171226053      -7.521710780679368E-003
 -0.116798175563441       1.045688707552180E-002 -1.195902797137567E-002
  1.760223450102234E-002 -3.444472794933120E-002  0.393154863509379     
  7.946770650363208E-003  0.100319687221035      -1.719403044261941E-002
 -9.506200677034331E-003 -1.054746925416443E-002 -6.018287088722239E-003
 -4.668668766543495E-002  2.805041774919888E-002  0.395917147414353     
 -1.243452190694000E-003  0.103784555513694      -2.622267011668693E-003
  1.505638299289297E-002  6.480237583812784E-003 -2.067491790850531E-003
 -3.300963957028506E-002  2.013342344751498E-002  0.305086839401548     
 -9.450371674274798E-003 -0.104418051503114       8.978803313878184E-003
 -2.440557702044513E-002  1.570936393165105E-002  1.949570009414000E-002
  4.468920182761631E-002 -9.187041187998030E-002  0.178250168477724     
  4.246988832732946E-003 -9.818247713763864E-002 -4.329396674525569E-003
  2.720877489268880E-002 -1.523515554891565E-002 -1.780343753515497E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.955940236477667        2.08319882442021        3.59125286200858     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.349715217870107       0.935793476623277        1.65285353062392     
**************************************************
     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.)
--------------------------------------------------
   7.95883317079822       5.019593789625299E-002 -3.890138266350656E-002
  5.012428281811759E-002   7.91154608232405      -4.288015500881956E-002
 -4.151976857129680E-002 -4.522217909204254E-002   7.99170441027599     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138642608312607       0.192939402321603       4.886441132469486E-002
   4.20159103845966       0.158639043613187       4.314987232818535E-002
  0.228634125979646        4.07997506535018       1.244235592624703E-002
   7.88676690926435        7.72199263223077        3.94860347210601     
   4.14535799577544        4.19708573552769       4.552046576109125E-003
   3.84427342716377        7.78956879434940        3.97945886265538     
   7.78024756830331        3.84939723384860        3.95310349156996     
   3.88413694733160        3.76538503160491        3.98643771630111     
   2.01145377931726        1.97920935185112        2.01728856424092     
   5.99080025725387        2.00401726811617        1.99795565102953     
   2.03644790584275        5.93476671650581        1.99590051803937     
   6.01583693766102        5.95974825518883        1.97663861513990     
   1.99088709540256        1.95644569723924        6.01297149699775     
   5.97015735382601        1.98131670364889        5.99354138519737     
   2.01605602034844        5.91190852799482        5.99165230175221     
   5.99553096247870        5.93741131872958        5.97255315059145     
   2.24525626696994        1.57291426831778       0.157410243308931     
   1.74909903122517        7.89952233161867        2.36787475776631     
   7.89489999562372        2.36151692978603        1.61169121938251     
   5.56001018639662        2.27787121191824       0.126972207543913     
   6.31506519014380       0.136140501234362        1.60600545075520     
   4.08677659672265        1.64679311341264        2.38441608577105     
   1.60862867268169        6.18655475193322       0.129674569265629     
   2.32417210076020        3.97003465695036        1.62387468997677     
   7.90300326176431        5.66747049057579        2.37261571503956     
   6.29461458689243        5.54541041580525       6.459198940249397E-002
   5.66654468525719        3.87159699598452        2.38932336886036     
   4.12896784039060        6.25215598907391        1.58061931854743     
   1.77781513235594        2.38616056734624        3.87734941615965     
   1.76288227169226        7.86359020583526        5.65976894927709     
  2.725615315080991E-003   2.19943201881794        6.33859869042595     
   6.42207085154770        1.72975033278349        3.86838214482080     
   6.27025252433264        7.88374907757834        6.29288662792048     
   3.97901437693971        1.71421255861568        5.68737073710343     
   2.46405391713486        5.68313274689818        3.86211474347439     
   2.26984321470681        3.96103912936780        6.32368505635524     
  4.189812190208868E-002   5.62873630456732        5.65156495614954     
   5.73752432212856        6.37461082116569        3.88834666469452     
   5.72106985962178        3.99052488101913        5.65228519245225     
   3.98993832440647        6.19630232192241        6.33130037165402     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.494644702761     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.558545773511324E-002  1.209493123489693E-002  3.742678358414807E-002
 -2.414694132579720E-002  1.160372508584612E-002  4.466659448253398E-002
  5.714294929332715E-002 -2.117294828961215E-002  6.678129275295409E-002
  4.162849544079265E-002  1.318444512912153E-002 -4.889403870961474E-002
 -3.888322805381003E-002 -1.285567170917270E-002  5.169643311107017E-002
 -6.351284896003459E-002  2.893005167342336E-002 -5.198227438658511E-002
  2.003463006015396E-002 -1.195927434341552E-002 -4.878704099620162E-002
 -2.794821020796041E-002 -1.041301942682954E-002 -4.869669640027304E-002
  3.049090298006602E-003 -1.936869905302833E-003  1.433756668637803E-002
  6.424554869625143E-003  2.986365555876247E-003  5.556527634246923E-003
 -9.013575776223208E-003 -2.223689476770791E-003  1.130260485115258E-003
  7.652641624914211E-003 -1.604712823662754E-002 -4.502897883646739E-003
 -5.355506507788207E-003 -2.545987251615375E-003  2.375483275839664E-003
  1.527678777561073E-002  8.387304916007057E-004  8.639523472729761E-003
  3.825570124343761E-003  2.060865860382783E-002  1.109756512849065E-002
 -1.448810286584296E-002 -1.823273169272219E-003 -6.168055475961866E-003
 -1.402001946593150E-002  3.089445004281712E-002 -0.395918247532746     
 -2.751614082591917E-002 -1.608353536189498E-002  2.945156220373741E-002
  3.234627358119341E-002  1.862133105426904E-002 -2.013329883050353E-002
  4.634067050633133E-002 -2.718625765920397E-002 -0.380315412388323     
 -9.996759854023053E-003 -0.155028242744789       1.383103213386899E-002
 -3.140368958934601E-002 -1.666975130734543E-002  1.575483915010147E-002
  3.688015102588661E-002 -2.337986711554837E-002 -0.308631312855354     
  2.138184261999150E-002  1.822457133542312E-002 -3.543712207080145E-002
  0.115970033185589      -1.524305919340012E-002  9.603628326167247E-003
 -5.127584047542596E-002  8.536095701117973E-002 -0.174252947814154     
  6.039558251785778E-003  0.165316472329667      -8.695329335805524E-003
 -0.119881088383836       1.026785456118862E-002 -1.321462935778197E-002
  1.717346434496547E-002 -3.513823908936146E-002  0.391434350799487     
  8.998973994224016E-003  0.100787036365784      -2.017996106488842E-002
 -8.354711707779310E-003 -1.498410990891239E-002 -7.875838299388278E-003
 -5.046050428437571E-002  2.977497333492905E-002  0.389447434823024     
 -4.816594463608275E-003  0.104993882230883      -1.688012421063129E-003
  1.264069004854469E-002  7.311501298716144E-003 -5.683494609994423E-004
 -3.210506283175824E-002  2.037829192718282E-002  0.307294896040184     
 -9.154478669791584E-003 -0.103128894747703       9.390406513092057E-003
 -2.335924779916459E-002  1.784730381110509E-002  1.861674891593406E-002
  4.434269529181237E-002 -9.166488856791496E-002  0.178697975685480     
  1.766869289098639E-003 -0.100695071330069      -2.492034364198824E-003
  2.699736604296816E-002 -2.005308163814301E-002 -1.603323470274004E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.19518547029505        2.33258359439551        3.81389555860378     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.358869307406792       0.946567346929719        1.70126731141211     
**************************************************
     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.)
--------------------------------------------------
   7.95888990693884       5.005231573231263E-002 -3.839405355566348E-002
  5.012474008290532E-002   7.91170634855049      -4.277285467706270E-002
 -4.151911021492972E-002 -4.522146202856608E-002   7.99157769016952     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138638165807438       0.192915286477408       4.888661469643673E-002
   4.20163395008528       0.158599514853907       4.341113209782806E-002
  0.228639503894585        4.08005153338197       1.244460223357499E-002
   7.88688248312842        7.72198641184636        3.94912941650752     
   4.14538332881163        4.19711580629280       4.868710908629532E-003
   3.84432008896373        7.78964624300138        3.97973149551808     
   7.78031265290933        3.84932402170566        3.95358400072013     
   3.88417452812440        3.76541829170813        3.98668142642799     
   2.01146207447999        1.97921773350729        2.01736392678777     
   5.99083553730530        2.00394055194311        1.99829048779003     
   2.03645947232845        5.93485398295510        1.99609033174025     
   6.01585114761928        5.95984640608657        1.97708585773350     
   1.99092393558701        1.95646132599338        6.01302258550005     
   5.97015150093559        1.98124589036386        5.99382298105853     
   2.01603955862754        5.91193812791671        5.99169577807328     
   5.99565104164896        5.93738017867895        5.97291094038530     
   2.24523684338634        1.57294122095326       0.157294479814429     
   1.74909877596204        7.89949782672372        2.36815200392538     
   7.89495339723558        2.36143508575932        1.61214505262035     
   5.56006028006740        2.27781613418730       0.127042080655268     
   6.31502553270837       0.135795870454276        1.60634326720232     
   4.08677735925012        1.64667837315072        2.38470836440005     
   1.60867741778178        6.18663785337492       0.129708504411259     
   2.32426907611602        3.97020633218613        1.62404487701726     
   7.90303395519117        5.66753661525025        2.37312390783775     
   6.29469388600443        5.54552378737429       6.497564862624493E-002
   5.66664496852619        3.87159807901686        2.38968484724795     
   4.12905172657387        6.25217787257673        1.58097698314271     
   1.77780222613391        2.38611265437136        3.87766908869814     
   1.76278762039807        7.86375455177620        5.66004347810086     
  2.653000935011684E-003   2.19956866248281        6.33864167170696     
   6.42219990483864        1.72956589492542        3.86894178974689     
   6.27018294693872        7.88383471033448        6.29332614125815     
   3.97909383754732        1.71426422951662        5.68761441210455     
   2.46392074764037        5.68323637347705        3.86238275021769     
   2.26980102371653        3.96098101140144        6.32377477545426     
  4.182292400502625E-002   5.62881120314525        5.65159438886241     
   5.73768872851785        6.37470386673300        3.88879089024305     
   5.72120999126966        3.99046002124610        5.65272150118382     
   3.99009372955566        6.19632181011148        6.33155922576026     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.495263017838     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.655904259702931E-002  1.807587702988160E-002  3.480006923771427E-002
 -2.690869614116850E-002  1.794486547540575E-003  4.592254840511029E-002
  5.584025127399431E-002 -2.140278695012299E-002  8.223904456022592E-002
  2.917726653595898E-002  1.661166680140311E-002 -4.379195401797464E-002
 -4.184575130627837E-002 -1.426178509959947E-002  4.961982015173719E-002
 -6.545221361469027E-002  2.950858499205966E-002 -4.937499994117069E-002
  1.720271249749178E-002 -1.044325605086469E-002 -4.790376764108364E-002
 -3.197869256501476E-002 -1.705625851025186E-002 -4.914445030862096E-002
  1.732890563136103E-003 -1.886780123327607E-005  1.477957422138648E-002
  4.248463351504729E-003  2.448068450493025E-004  7.661773719177922E-003
 -1.342413648037449E-003 -1.394116234102337E-003 -3.961201500878386E-003
  1.084262494319581E-002 -1.690352560254310E-002 -4.937078099858210E-003
 -5.712083270687629E-003 -3.577632658568985E-003  3.230618694406298E-003
  1.149043659339317E-002  1.364130414315981E-003  7.577913611146180E-003
  3.973952705522919E-003  1.924761692295361E-002  1.587251439600555E-002
 -1.463196613001281E-002  6.665324257571185E-003 -1.452404350801428E-003
 -1.474708622149870E-002  3.028361554407682E-002 -0.390436076757421     
 -2.520176692679266E-002 -1.410930797489118E-002  2.808221254868968E-002
  3.355691157008379E-002  1.870162895133724E-002 -1.955238430784933E-002
  4.780020550706463E-002 -2.562776346150723E-002 -0.376122841440290     
 -6.096532578145669E-003 -0.150387736793368       1.458699064813453E-002
 -3.140479363269898E-002 -1.674034141392914E-002  1.641395387622495E-002
  3.871098251004540E-002 -2.277226953284663E-002 -0.303777074573535     
  2.139221570517200E-002  1.782615025310944E-002 -3.313694720530312E-002
  0.113979294288852      -1.521790842581887E-002  1.032970219227997E-002
 -5.195716391429692E-002  8.256999425628166E-002 -0.173418333592330     
  6.610357568152638E-003  0.164991658824326      -9.889846307448619E-003
 -0.118718975887310       1.193298525730193E-002 -1.273020452282475E-002
  1.829239784552387E-002 -3.315708419085177E-002  0.388527751048037     
  1.236640923283100E-002  0.100495492781422      -1.859974877796370E-002
 -7.869643759551655E-003 -1.928056846337241E-002 -8.432152724523837E-003
 -5.247375064713489E-002  3.025977532203091E-002  0.384941350278585     
 -4.074181368296638E-003  0.103502224355738      -2.428449399014995E-003
  9.664292229487568E-003  6.945999420184050E-003  6.610853396818244E-004
 -3.251636869986303E-002  2.048846297299866E-002  0.306607148639151     
 -8.363099177598735E-003 -0.100638592560991       1.191180816501998E-002
 -2.228346650672031E-002  1.868819367801110E-002  1.721962314654659E-002
  4.288997156885864E-002 -9.202582400110074E-002  0.178436029393211     
  2.293375660420295E-003 -9.958380812965004E-002 -5.588587953821675E-003
  2.240647086497122E-002 -1.938290581494729E-002 -1.696871746726820E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.18052049054564        2.29777991265959        3.77117210989753     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.345598230009978       0.934711697518458        1.67312149480408     
**************************************************
     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.)
--------------------------------------------------
   7.95893302415332       4.991170842946296E-002 -3.791119626182703E-002
  5.012515021268569E-002   7.91184708839688      -4.268028979654125E-002
 -4.151854701262177E-002 -4.522084860425012E-002   7.99146928526960     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138634755705278       0.192879571839866       4.890147400032456E-002
   4.20166590136911       0.158551607510083       4.363393803210144E-002
  0.228649978656133        4.08012394917846       1.244361343083842E-002
   7.88697244866397        7.72195051172316        3.94962104110994     
   4.14539482465622        4.19714298626313       5.163227820674340E-003
   3.84437612721024        7.78970595774469        3.97999978595107     
   7.78037625328633        3.84923577752017        3.95404392204571     
   3.88418538745769        3.76543542725718        3.98695291288554     
   2.01147022153547        1.97919987872703        2.01743296299540     
   5.99085836078706        2.00385143942646        1.99859506109792     
   2.03647545790688        5.93494904913436        1.99625073357556     
   6.01583815737780        5.95989941187175        1.97750160001057     
   1.99094973089420        1.95648034326402        6.01311229286586     
   5.97014141496026        1.98118428166684        5.99409335853881     
   2.01600793594766        5.91195942054648        5.99172245223531     
   5.99578227815406        5.93733979095967        5.97322455425171     
   2.24517177549381        1.57304917167348       0.157100432273173     
   1.74913894267134        7.89947937371950        2.36842326677797     
   7.89498559044242        2.36130032974933        1.61253222992753     
   5.56014164353079        2.27769209506175       0.127064009165500     
   6.31500251414050       0.135352946915122        1.60662166558080     
   4.08679572224148        1.64652688528146        2.38496710077494     
   1.60870716863631        6.18663603434544       0.129671274870399     
   2.32436654836469        3.97035217983335        1.62417071556911     
   7.90306515826764        5.66758350142892        2.37359201817492     
   6.29473894994393        5.54556479603016       6.527570379981315E-002
   5.66674932708534        3.87160101530320        2.39006852415806     
   4.12910610834669        6.25220937308064        1.58131890306497     
   1.77779541788972        2.38604740073622        3.87798997882627     
   1.76273279069350        7.86397015053796        5.66034493433376     
  2.541804380534150E-003   2.19975193851564        6.33866941719443     
   6.42231264801974        1.72937304290106        3.86955654519093     
   6.27005226252804        7.88387949144486        6.29368906447860     
   3.97919258348721        1.71426854555920        5.68789796711077     
   2.46384682834027        5.68330823349197        3.86266093075427     
   2.26974046373078        3.96082167618127        6.32388803731853     
  4.174685469186133E-002   5.62880306635716        5.65161467636264     
   5.73788209819603        6.37472427838235        3.88921777601575     
   5.72138201867185        3.99034705203682        5.65318707413401     
   3.99015851627392        6.19632781266174        6.33181707125076     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.496012878873     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.506935107806457E-002  1.465738596682081E-002  3.628636179725041E-002
 -2.299013614286015E-002  7.906739292524128E-003  4.588421896045543E-002
  5.544844967676013E-002 -2.370783848649809E-002  6.717903513226595E-002
  4.000375803693718E-002  1.540478078396614E-002 -4.409980133580895E-002
 -4.421882680328119E-002 -1.112080970931069E-002  4.640891500120133E-002
 -6.229703587708425E-002  2.653442512711350E-002 -5.472772103118115E-002
  1.661966228923882E-002 -1.215780044238948E-002 -4.595139007115705E-002
 -2.907433961837151E-002 -1.324745377462418E-002 -5.098993155947571E-002
  7.402917593243469E-004  3.600227783783041E-003  1.598840909042390E-002
  4.616891711333691E-003 -3.304896324416212E-004  1.078432471547789E-002
 -2.092112654504279E-003 -4.210352733723055E-003 -3.037483742002306E-003
  1.746033387371108E-002 -1.341337696480706E-002 -3.953444656217459E-003
 -5.692736930132614E-003 -3.571104022872460E-003 -2.107995803807884E-003
  1.013989950948605E-002 -1.469363193507680E-003  8.008964853670914E-003
  3.666875997093788E-003  1.598025198790954E-002  1.611252781001374E-002
 -1.238356020452260E-002  6.967267577050086E-003  3.901126262546118E-003
 -1.311066325899185E-002  2.838715796258661E-002 -0.386526859187310     
 -2.614711229587009E-002 -1.458145366580880E-002  2.743081379437007E-002
  3.390601507808557E-002  1.918540501686692E-002 -1.765447179332573E-002
  4.679495470330330E-002 -2.409584390434085E-002 -0.373541791791774     
 -7.866924263090757E-003 -0.145662618435181       1.620132608480984E-002
 -3.209805145068217E-002 -1.581800321791803E-002  1.653006511375494E-002
  3.940242677119429E-002 -2.027665890163783E-002 -0.301238348354023     
  2.137118337469927E-002  1.802018451325917E-002 -3.104063573843065E-002
  0.113191332535395      -1.429120704406627E-002  1.073448465175460E-002
 -5.094305629594802E-002  8.476346071610166E-002 -0.172027878662865     
  6.708834403275625E-003  0.164000356238929      -1.158745880669215E-002
 -0.117666268806737       1.107746623458774E-002 -1.176236957297289E-002
  1.786386112665995E-002 -3.293249206494796E-002  0.387305952458847     
  1.045920455918141E-002  9.760658821121350E-002 -1.928317387615163E-002
 -6.745555158682737E-003 -1.996003091046709E-002 -7.025830736903442E-003
 -5.279867354798033E-002  3.079592765023151E-002  0.381171872799519     
 -2.899311101360080E-003  0.104206495401344      -1.648600953840655E-004
  8.679984526727703E-003  8.709317829424790E-003 -5.052111373870571E-004
 -3.496118356224887E-002  2.084977755316214E-002  0.305807593284977     
 -8.318734462755899E-003 -9.665915568834045E-002  1.134761027191414E-002
 -2.224007837346097E-002  2.058615659114418E-002  1.794583572146921E-002
  4.094853919913442E-002 -8.984046737688560E-002  0.178456131010185     
  1.086046937558797E-003 -9.778767181494823E-002 -7.384555423784659E-003
  2.602750239171001E-002 -2.013263943909339E-002 -1.772264585617114E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.13948356953870        2.24938572005858        3.71702010740445     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.354694675411801       0.934370477253767        1.69132827589639     
**************************************************
     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.)
--------------------------------------------------
   7.95897591103165       4.974442046948963E-002 -3.744580359244315E-002
  5.012546516419625E-002   7.91197254706086      -4.258795935770186E-002
 -4.151794888747184E-002 -4.522019714294245E-002   7.99135415843804     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138631955882649       0.192863452239319       4.892937176319299E-002
   4.20169199335145       0.158489336900029       4.384760297406042E-002
  0.228650001714221        4.08017123701041       1.243961121914499E-002
   7.88708485635382        7.72187831087133        3.95008960492547     
   4.14539223026900        4.19714638363561       5.442800443356137E-003
   3.84443072681709        7.78975424472177        3.98027899721181     
   7.78045609763006        3.84911219243575        3.95446977780118     
   3.88419742700952        3.76544595301978        3.98721603717930     
   2.01154447351998        1.97915424011927        2.01747620027770     
   5.99090086055127        2.00375591427237        1.99887046254604     
   2.03653330702335        5.93501873736662        1.99640870617975     
   6.01584887275433        5.95994344003184        1.97791407947530     
   1.99097368078993        1.95652049639342        6.01320541776857     
   5.97016425272392        1.98106673570156        5.99433704322374     
   2.01598906987117        5.91195722691372        5.99174133910336     
   5.99589945899686        5.93724833254636        5.97351570423865     
   2.24508845015500        1.57316862992921       0.156865635567675     
   1.74920920819839        7.89946081159032        2.36872217453222     
   7.89500163088085        2.36113511531397        1.61288974294149     
   5.56022424750788        2.27755952933695       0.127023840434963     
   6.31501502220095       0.134886221874448        1.60686838583219     
   4.08678918668194        1.64631764846951        2.38525914865398     
   1.60879334273799        6.18657544745490       0.129549413822244     
   2.32445533875269        3.97045735195845        1.62428701372715     
   7.90305362780707        5.66768878774916        2.37401683660965     
   6.29470603090564        5.54557285147127       6.561435308782533E-002
   5.66684436409981        3.87155716140805        2.39043859636545     
   4.12913961953757        6.25219586868981        1.58159657911158     
   1.77778609901929        2.38598601914412        3.87834946399123     
   1.76264288459685        7.86420537779092        5.66066611786194     
  2.447437324666184E-003   2.19991108565954        6.33869937511663     
   6.42242373262065        1.72920851959603        3.87019362453993     
   6.26988151526010        7.88388564066143        6.29407243559018     
   3.97932938449222        1.71426154291794        5.68812514819715     
   2.46381996616791        5.68331273891201        3.86300526039459     
   2.26973811394016        3.96061227538122        6.32402074457764     
  4.170948874079354E-002   5.62880065370575        5.65163832245323     
   5.73811394006730        6.37469160393375        3.88961624759127     
   5.72150413790201        3.99017919634800        5.65363274162359     
   3.99026443293348        6.19631784988284        6.33216355580673     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.496857811369     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.488149118881071E-002  1.246427254374062E-002  3.133428944727984E-002
 -2.241767782730008E-002  5.616659409287936E-003  4.895723866524600E-002
  5.555036042647374E-002 -1.992060305795979E-002  7.237636741287647E-002
  3.249946754275033E-002  1.763473491625804E-002 -4.033358779841630E-002
 -3.958881844948127E-002 -1.264270960794831E-002  4.689545554719337E-002
 -6.398026986806515E-002  2.325692682500097E-002 -5.876427846832741E-002
  1.076626782232822E-002 -9.523904296143963E-003 -4.314577966391981E-002
 -2.720495001264516E-002 -1.762803504262947E-002 -5.583186606683978E-002
 -7.072368292115066E-003  4.799976089604355E-003  1.267559979549072E-002
  1.917825863849232E-003 -6.153576930698188E-003  6.976123394874307E-003
 -7.054262384053309E-003 -4.199491693325697E-003 -4.748878294123586E-003
  1.061965478938969E-002 -1.535304713423621E-002 -7.410165498947277E-003
 -5.731898539536130E-003 -7.555290953090233E-003 -2.874751273764412E-003
  7.195143300662925E-003  2.765105169828870E-003  8.372002546127078E-003
  3.880122017024769E-003  1.479971504793612E-002  1.578272937083108E-002
 -1.532902886444147E-002  7.516872803144820E-003  6.848000523251461E-003
 -1.159137536587369E-002  2.685853333559788E-002 -0.380563691301851     
 -2.586408386077496E-002 -1.388680900321711E-002  2.402776090462545E-002
  3.509726133054157E-002  1.863698312128528E-002 -1.586435273269006E-002
  4.624285867642217E-002 -2.381626998287364E-002 -0.366832121176016     
 -9.889061007498524E-003 -0.140529342637743       1.844913173900344E-002
 -3.115499418404004E-002 -1.266750302009937E-002  1.409926351029453E-002
  3.797576085643646E-002 -1.787347003831995E-002 -0.295762833138658     
  2.024290273657051E-002  1.738984939540663E-002 -2.916540649264631E-002
  0.114706500701947      -1.851230986507606E-002  1.179117692967333E-002
 -4.785093751593059E-002  8.381994999443369E-002 -0.172340144106528     
  6.979919007639350E-003  0.163523511933408      -1.247419173391919E-002
 -0.116830588298244       1.167536340542022E-002 -9.697456274974545E-003
  1.873859463889947E-002 -3.318408398566549E-002  0.381875976369443     
  1.183105573897152E-002  9.522151510722753E-002 -2.129355163445448E-002
 -6.949896385946350E-003 -2.079430850812787E-002 -7.788634269679469E-003
 -5.360114616691338E-002  2.986097442087231E-002  0.375409541752112     
  1.342361923308452E-005  0.103750399336771      -9.063414343544210E-004
  6.738219334082389E-003  8.308971379816066E-003 -8.370276665236549E-004
 -3.617546390859917E-002  2.238225135960777E-002  0.302351251619606     
 -9.368717403223679E-003 -9.363728647818241E-002  1.000555991492321E-002
 -2.314169719805411E-002  2.057835027902421E-002  1.701268714485568E-002
  3.743212970913615E-002 -8.892201970981338E-002  0.179064693971936     
  1.292065424311547E-003 -9.594381144890171E-002 -9.398146215191513E-003
  2.402892706574811E-002 -2.096557716804505E-002 -2.188082329052655E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.13647872576216        2.18487696989410        3.68914903947527     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.337756881223990       0.918534061812689        1.61148205378065     
**************************************************
     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.)
--------------------------------------------------
   7.95902972567371       4.956361659385368E-002 -3.696670344203940E-002
  5.012565788660507E-002   7.91208040524375      -4.249345592224939E-002
 -4.151736286315949E-002 -4.521955886153187E-002   7.99124136077001     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138631080067973       0.192853880797464       4.894728168634572E-002
   4.20172980351323       0.158438378646100       4.406754346234806E-002
  0.228644406621198        4.08020747869450       1.244217332984602E-002
   7.88720155257663        7.72178287386769        3.95055970025964     
   4.14539038016220        4.19713934840350       5.744774144834293E-003
   3.84448380517880        7.78978493573914        3.98055597599000     
   7.78056347669396        3.84897277571640        3.95491409001368     
   3.88419955066798        3.76543855018312        3.98749019250347     
   2.01161598341405        1.97911497951417        2.01751378846817     
   5.99094678706467        2.00364568796995        1.99916294522134     
   2.03656411453540        5.93503653869637        1.99654897718770     
   6.01588395397746        5.95993907043809        1.97830695696946     
   1.99100916157902        1.95656722501869        6.01331539825415     
   5.97022273201614        1.98091108730131        5.99456544064559     
   2.01595079834610        5.91193401852961        5.99177151809508     
   5.99603221411504        5.93717557654965        5.97383718777247     
   2.24505250925823        1.57332980471135       0.156616339380583     
   1.74929543936026        7.89947701227510        2.36904844574912     
   7.89505384371751        2.36089860357831        1.61322490042444     
   5.56030178006572        2.27735544175349       0.126928972972500     
   6.31502066186278       0.134364130764844        1.60715301581551     
   4.08679797179670        1.64609753439558        2.38557496246510     
   1.60884874622059        6.18650055641997       0.129384553738018     
   2.32451403302961        3.97057459348670        1.62439024140931     
   7.90308981202301        5.66776864854568        2.37437459474742     
   6.29463370869168        5.54561019998149       6.597223325290760E-002
   5.66690991386129        3.87157396926983        2.39088805838077     
   4.12914551868472        6.25218747560483        1.58185312812477     
   1.77781540613184        2.38594517032650        3.87873730132265     
   1.76258677040843        7.86448794138086        5.66098882577683     
  2.334278714672255E-003   2.20006671202387        6.33872448084794     
   6.42254826076775        1.72904402769259        3.87085892651581     
   6.26975749099945        7.88399185307450        6.29446949325035     
   3.97942982096056        1.71417014470359        5.68838594398826     
   2.46373532341052        5.68323636375519        3.86336647511166     
   2.26968186764560        3.96041636764029        6.32416461013464     
  4.169881910661531E-002   5.62886872898872        5.65165591281580     
   5.73837444336553        6.37456176617194        3.88996385233233     
   5.72168631197389        3.99000741119648        5.65411020723439     
   3.99037155131843        6.19630329199494        6.33256148866940     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.497796474519     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.409965981637611E-002  8.757073554989718E-003  3.121395795128441E-002
 -2.280934285502662E-002  4.575685359045515E-003  4.420453630620370E-002
  5.552675092765763E-002 -2.016053157724996E-002  6.475431639806827E-002
  3.876756204576704E-002  1.413095025645947E-002 -3.905940731817224E-002
 -3.990770601605493E-002 -1.054163930860442E-002  4.200571446014832E-002
 -5.943469773095901E-002  2.220550576050443E-002 -5.463243023993394E-002
  1.193330766532450E-002 -1.157234785491580E-002 -4.309198952116573E-002
 -2.615458373241809E-002 -1.454647681943097E-002 -4.878064604582739E-002
 -1.087156945693378E-002  5.379750756533885E-003  1.828535179253802E-002
  2.402671440231963E-003 -7.942446515053578E-003  8.399963679915799E-003
 -5.431146595141582E-003  3.018931224483407E-004 -1.962132910132587E-003
  8.309388580495947E-003 -1.470442638801746E-002 -4.157493253076344E-003
 -7.848482526505210E-003 -1.118442380907037E-002 -6.763384170377409E-003
  3.169604605155056E-003  8.156647156260065E-003  1.591997324529095E-002
  8.686083854736978E-003  1.851525481838875E-002  1.938484601175146E-002
 -1.827739279042586E-002  3.002976092762270E-003  5.705692482084360E-003
 -1.251932358172476E-002  2.587155431245696E-002 -0.376119948031200     
 -2.573026088193094E-002 -1.492041391813490E-002  2.219635627551703E-002
  3.442719647800847E-002  1.939749401066974E-002 -1.433768315299154E-002
  4.695914977430803E-002 -2.247881756712456E-002 -0.360680493695735     
 -1.004690021304112E-002 -0.135439235095379       1.844005498371584E-002
 -3.096411969448341E-002 -1.212075878764945E-002  1.273329373367105E-002
  3.947667105062167E-002 -1.755524977661227E-002 -0.291525322411111     
  2.113798836066205E-002  1.536590818248343E-002 -2.770776002247658E-002
  0.114471794525442      -1.900130183681684E-002  1.409841744460630E-002
 -4.578559870264404E-002  8.189979143297915E-002 -0.172164909503698     
  8.446577248848969E-003  0.160203823010065      -1.512574999360208E-002
 -0.116075229182577       1.082202246509236E-002 -7.849252676149485E-003
  1.819372999709249E-002 -3.435957382029811E-002  0.377523573920343     
  1.096682161716655E-002  9.165095201110610E-002 -2.152418580120286E-002
 -5.743755589405521E-003 -2.092238882463579E-002 -7.553589161126390E-003
 -5.437939415735178E-002  2.975316613600202E-002  0.371299428073198     
 -6.651349455495542E-004  9.916462861717797E-002 -8.136713803534671E-004
  7.399118347430516E-003  1.037246503832720E-002 -2.245612317317609E-003
 -3.515673427865276E-002  2.442090681058431E-002  0.300770762227857     
 -7.544938890827628E-003 -9.267294833514327E-002  9.434175263232730E-003
 -2.403293171407061E-002  1.795479427579576E-002  1.690126809562969E-002
  3.558923773275461E-002 -8.654262241426537E-002  0.181269304733816     
 -7.310782117421852E-004 -9.555218257953979E-002 -1.086768296138139E-002
  2.359929724667859E-002 -2.225294987741503E-002 -2.400824728028491E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.13543102838483        2.12004595246242        3.67070758805448     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.329521868689034       0.907822950408774        1.56399196745595     
**************************************************
     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.)
--------------------------------------------------
   7.95907515727581       4.940743828360070E-002 -3.651000019369077E-002
  5.012600510391556E-002   7.91219262309841      -4.242356565858036E-002
 -4.151674437749405E-002 -4.521888522411584E-002   7.99112231495644     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138648900969937       0.192838709040003       4.896651503213748E-002
   4.20178586483058       0.158391942172189       4.427842712790449E-002
  0.228645973666342        4.08024601869902       1.243735359009416E-002
   7.88728559989704        7.72171248987582        3.95096092841924     
   4.14538330971710        4.19715438481478       6.011815618337727E-003
   3.84452384144702        7.78985060796839        3.98079821720282     
   7.78068210277967        3.84886311671851        3.95532424218027     
   3.88419271550535        3.76544758203657        3.98773457720439     
   2.01168468131483        1.97907351132721        2.01755681196673     
   5.99097907929751        2.00352078008619        1.99943929973642     
   2.03658015104026        5.93506444159572        1.99666146230440     
   6.01593839122484        5.95997746082118        1.97865709317328     
   1.99103067331180        1.95662607103217        6.01337060270159     
   5.97030297222951        1.98082526809992        5.99478078851938     
   2.01590209527878        5.91190663647949        5.99177758710697     
   5.99612049928746        5.93712853680390        5.97414280271475     
   2.24503670683019        1.57354495189199       0.156281321509626     
   1.74935802384908        7.89948639528358        2.36934051809312     
   7.89512676308371        2.36073838704147        1.61356671325285     
   5.56036756186264        2.27716911877557       0.126722100936620     
   6.31495234813433       0.133854127614956        1.60741560417759     
   4.08676320384359        1.64596150562468        2.38587546513240     
   1.60893036653095        6.18649343835072       0.129118032414504     
   2.32455131938156        3.97073247977808        1.62443224571411     
   7.90312756177870        5.66789450991759        2.37470347321361     
   6.29454794614847        5.54569412538613       6.625892514768437E-002
   5.66707713199197        3.87162107142803        2.39125546808653     
   4.12914141586228        6.25216724295155        1.58209507462219     
   1.77782896926254        2.38594135410229        3.87912924258193     
   1.76256455708005        7.86489084813953        5.66124016821952     
  2.227004809032085E-003   2.20023915148686        6.33866965458696     
   6.42264238374672        1.72894287413268        3.87157829931981     
   6.26964879419631        7.88419040710011        6.29483062097318     
   3.97948969725374        1.71405864970287        5.68862320437616     
   2.46363134754983        5.68314813533571        3.86379735709900     
   2.26961335967531        3.96020029032520        6.32430278835641     
  4.166992065318448E-002   5.62887782681952        5.65165209431969     
   5.73868794699143        6.37445621449014        3.89026387202207     
   5.72185711022340        3.98984535096905        5.65455844946602     
   3.99044723145681        6.19627170174500        6.33291180176494     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.498906888890     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.244226377421171E-002  8.061436934191500E-003  2.906334173710922E-002
 -2.519323429123433E-002  6.404084535256494E-003  4.081109745582980E-002
  5.394409324662490E-002 -2.015676855045781E-002  6.050585023441884E-002
  4.381911053471776E-002  1.351296646300274E-002 -3.675009258440324E-002
 -4.056844160100974E-002 -9.950255272394752E-003  4.113902282038521E-002
 -5.627371570664472E-002  2.045273418762877E-002 -5.249063971529090E-002
  1.269460488106721E-002 -1.218360466497261E-002 -4.359237701509491E-002
 -2.580915013278226E-002 -1.298903128650139E-002 -4.421667607610254E-002
 -8.879640926603660E-003  8.063661821442187E-003  1.921878265392747E-002
  3.577430369259527E-003 -3.511122075918863E-003  9.245642175252759E-003
 -2.576389308385122E-003  1.417175672852573E-003 -1.621561061895857E-003
  5.032299747859588E-003 -1.168009603835432E-002 -5.909123767410277E-003
 -6.548949241661637E-003 -1.514537091640372E-002 -9.033887656877066E-004
 -2.569603316594883E-003  7.514952653744653E-004  9.829714063085469E-003
  1.384817649740802E-002  2.588701230667848E-002  1.696728871227576E-002
 -1.714071993317391E-002  4.262950779542995E-003  3.015932782875209E-003
 -1.279180537868371E-002  2.494682061821469E-002 -0.369571936344506     
 -2.430289927060567E-002 -1.406243103402667E-002  2.054607552434742E-002
  3.369721278745343E-002  1.715675290507708E-002 -1.412442056155196E-002
  4.754153038619095E-002 -2.246714636294856E-002 -0.353011884311365     
 -8.887289772958268E-003 -0.131068541645484       1.952424550040990E-002
 -2.962746043543914E-002 -1.283874317546575E-002  1.143156452242947E-002
  3.940779287727254E-002 -1.849697698154482E-002 -0.286076886568663     
  2.100841548306848E-002  1.333481775788862E-002 -2.522065209320140E-002
  0.115181844020135      -2.043343435859020E-002  1.377078493070314E-002
 -4.452372911365437E-002  8.057084065793077E-002 -0.170491201038146     
  6.136367728383311E-003  0.158159058630438      -1.497139028238438E-002
 -0.115946892549843       1.126285300076507E-002 -7.022182904080245E-003
  1.889453168209849E-002 -3.522182532276310E-002  0.373250083531538     
  9.754041074528656E-003  8.699423562225179E-002 -2.125946547877741E-002
 -5.223451214129949E-003 -2.129183430192890E-002 -5.868770986618044E-003
 -5.443924844245178E-002  2.881970972602409E-002  0.365034277716156     
 -5.469923330175207E-004  9.615809159304946E-002 -1.062468800485275E-003
  8.280157380724707E-003  1.134629568139240E-002 -3.226696753875687E-003
 -3.518955356401776E-002  2.524247918453145E-002  0.296499423127243     
 -6.908546775654642E-003 -9.092281097281062E-002  8.712466514327026E-003
 -2.368281081720712E-002  1.953647041071423E-002  1.647388284181057E-002
  3.249029548360617E-002 -8.581981306994287E-002  0.181987774196186     
 -1.384760768434878E-003 -9.477681599681202E-002 -1.212623354880278E-002
  2.392717366572156E-002 -2.204487227662452E-002 -2.460539379975649E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.12092739050824        2.07978284405764        3.60716520416034     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.312142979353319       0.898314680619211        1.52780096121590     
**************************************************
     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.)
--------------------------------------------------
   7.95910824920474       4.927070255933019E-002 -3.608631798215994E-002
  5.012618322270819E-002   7.91230578468902      -4.231974853715448E-002
 -4.151610062422787E-002 -4.521818406593491E-002   7.99099840564823     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138683673118112       0.192834725159029       4.899768294562995E-002
   4.20183285323605       0.158349582847854       4.446856478481587E-002
  0.228671505855272        4.08026111370951       1.244857983807349E-002
   7.88735778020784        7.72168333817503        3.95134799300123     
   4.14536273302877        4.19719272535586       6.255655217329391E-003
   3.84453002768534        7.78993229728624        3.98105910312578     
   7.78079062752418        3.84878228759212        3.95572914473176     
   3.88416926910255        3.76547234699415        3.98798148081389     
   2.01177626392095        1.97904960274145        2.01754209585304     
   5.99101105313164        2.00340420476681        1.99969716115650     
   2.03655371897129        5.93510801472999        1.99678299021724     
   6.01598079725222        5.96000998159800        1.97900604517870     
   1.99103292115143        1.95673055923381        6.01342376771712     
   5.97033607312170        1.98075614009780        5.99498140874342     
   2.01585623606092        5.91188559542534        5.99178405399241     
   5.99621824494926        5.93709504542095        5.97444716531206     
   2.24497346725074        1.57379591638525       0.155915841045535     
   1.74938794335147        7.89951452607445        2.36967986777904     
   7.89517731256327        2.36057088798306        1.61390596439188     
   5.56050406512260        2.27708196166431       0.126459810284307     
   6.31487300165201       0.133311408491358        1.60763465038478     
   4.08672047674340        1.64577723275319        2.38614128941200     
   1.60904796788690        6.18646915112166       0.128807690668266     
   2.32459842321868        3.97094112655738        1.62443615805064     
   7.90316543191596        5.66803932926464        2.37499810347342     
   6.29446678323611        5.54582430668840       6.657152898064850E-002
   5.66725429525975        3.87168364455993        2.39160101839105     
   4.12911443252269        6.25214398431770        1.58232689350637     
   1.77780242179874        2.38594007279006        3.87956857628172     
   1.76255893822015        7.86524550068942        5.66153440336523     
  2.114094687231235E-003   2.20039173575622        6.33864325941952     
   6.42266430150803        1.72885209945483        3.87231151272752     
   6.26948669907584        7.88439213692172        6.29523013329970     
   3.97949219390051        1.71397685900521        5.68884189644471     
   2.46347851495363        5.68308642757358        3.86422556630951     
   2.26960651125507        3.95995767235577        6.32440361649983     
  4.161628295988268E-002   5.62886859815840        5.65162941889641     
   5.73901459505218        6.37440256617321        3.89056069947493     
   5.72204464560219        3.98965231871180        5.65501839741243     
   3.99050307354515        6.19619338252996        6.33320360368374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.500078522251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.056539927404378E-002  6.212816754252157E-003  2.524947938028766E-002
 -2.337824108892202E-002  7.167451839312951E-003  3.663687960610224E-002
  5.174151963551581E-002 -1.949442663076629E-002  5.583862054200945E-002
  4.532270968483804E-002  1.167275422210335E-002 -3.577387162891445E-002
 -4.071857710370767E-002 -8.578833535430619E-003  3.946041224294438E-002
 -5.313666666851877E-002  2.154083101137989E-002 -5.044786920568760E-002
  1.460477990206626E-002 -1.297368215333627E-002 -4.225257502238310E-002
 -2.618483919581041E-002 -1.244801184524255E-002 -3.983635715003071E-002
 -9.777481373251263E-003  4.483182557545011E-003  1.716316561803805E-002
  3.359099567293589E-003 -7.604572128745730E-003  3.328660113157787E-003
  1.666837102980487E-003  2.109253934388953E-004 -4.972326179703010E-003
  4.041107274406237E-003 -1.068405139787155E-002 -6.787826902967050E-003
 -4.891727428876157E-003 -1.316132350504658E-002  1.006707830842347E-003
  3.441505711698599E-003 -1.189895750001989E-004  9.817337053902810E-003
  1.085324580450509E-002  1.974698811435744E-002  1.734188625340074E-002
 -1.668280018793577E-002  2.859946852511458E-003  2.854345360027358E-003
 -1.278746385376539E-002  2.731630102627591E-002 -0.368078366446155     
 -2.290395315839421E-002 -1.434785490011684E-002  2.031749125554211E-002
  3.369005012693767E-002  1.575745021426101E-002 -1.482513039082961E-002
  4.794408500021228E-002 -2.549651147174086E-002 -0.350640092111543     
 -1.001380824143836E-002 -0.128967257093747       1.996023866789946E-002
 -2.917999049059866E-002 -1.237607735893052E-002  1.150612096473530E-002
  4.043073038352366E-002 -1.875849513527783E-002 -0.284756743770653     
  2.072435812589426E-002  1.244749246196829E-002 -2.426969335011283E-002
  0.116457816748115      -1.878911731281678E-002  1.245515086788278E-002
 -4.528359242975153E-002  8.105577819148993E-002 -0.171027277144983     
  6.947475176778749E-003  0.156955977441735      -1.496666959087671E-002
 -0.116507675895587       1.098642243425224E-002 -5.792742159328698E-003
  2.004551483342906E-002 -3.566353500434694E-002  0.370480227773263     
  8.959829583459620E-003  8.849795737704591E-002 -2.044335396726922E-002
 -5.099238949255337E-003 -1.914272481168013E-002 -5.612428872487384E-003
 -5.401606043073749E-002  2.891330188107074E-002  0.362796575773259     
 -1.283655699835141E-003  9.671517521174119E-002 -1.004080519459278E-003
  9.234159718173655E-003  1.062748928666713E-002 -3.648797656771265E-003
 -3.666542630983270E-002  2.396881623699961E-002  0.297002873311733     
 -8.576153466191165E-003 -9.082195643142411E-002  9.437156516599468E-003
 -2.324113591044799E-002  1.907590784971926E-002  1.705472290889061E-002
  3.363028731875170E-002 -8.652623856838836E-002  0.182146233790369     
 -1.174812314988611E-003 -9.442250113785369E-002 -1.166874701642535E-002
  2.468367093518051E-002 -2.235089844234220E-002 -2.266405936520682E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.00557996946197        1.91574286518592        3.48208572353595     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.276118391394273       0.901137219920165        1.42870340862054     
**************************************************
     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
--------------------------------------------------
  2.296583621611558E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96031346776589       4.127051160147198E-002  3.638227320584470E-003
  5.022803476097638E-002   7.92741216124104      -4.359235765155867E-002
 -4.150158586875571E-002 -4.520237499726333E-002   7.98820461273251     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.140510803698349       0.188002932800877       5.598329253846768E-002
   4.20771869348421       0.153022987548148       6.025244481220171E-002
  0.230293294084147        4.07529875810824       6.992398851470730E-003
   7.89884102205902        7.71247488543637        3.98257140966755     
   4.14405982964695        4.21426401070241       3.639377627598066E-002
   3.84865944227630        7.80039382937527        4.00496385399105     
   7.78502275207327        3.84803006620375        3.98942672920417     
   3.88305840886219        3.77612392065177        4.01736584927310     
   2.01506557170876        1.97358524928837        2.02158997274316     
   6.01414355570550        1.98876821797500        2.03237486258858     
   2.03850049545216        5.93690638984931        2.00625340832437     
   6.02302015927632        5.96447474603498        1.99575323072868     
   1.98356177829519        1.95953979963853        6.00878451197212     
   5.96291609147343        1.97622308660483        6.01939474287332     
   2.01391867538902        5.92053531187052        6.00103616371483     
   6.01386791271501        5.94565135821016        6.01438821612163     
   2.23930684827615        1.63319702835386       5.712242542814058E-002
   1.75816535211542        7.90707304449081        2.34777150484018     
   7.94167619532036        2.36140244027024        1.66231245503119     
   5.58418719184758        2.23665624452228       6.084302266232165E-003
   6.28474608386955       5.602124041084170E-002   1.67256770062735     
   4.03692041535074        1.61745335139797        2.37108790787297     
   1.65758335357433        6.15864444164418       1.822570038067816E-002
   2.32086095663712        3.98165379262653        1.65363890298363     
   7.98308640849853        5.69340841611673        2.33213001152270     
   6.26953173535454        5.59084110193642       3.563637504318155E-002
   5.68092088081257        3.95046275139260        2.36527117296248     
   4.06547045916835        6.22365903069339        1.68254720800860     
   1.79484532721699        2.36951629015552        3.99372488928340     
   1.70957268425975       5.276244182520247E-004   5.71842852488256     
  1.016499286911158E-003   2.21784041289192        6.31502760597042     
   6.40264513746953        1.71920124231942        4.05067036373680     
   6.21938673443777       1.765550681160545E-002   6.36658457354798     
   3.96936485124140        1.73317743207181        5.74914391385747     
   2.42292968535546        5.69765015027843        3.98012213936338     
   2.27132947165483        3.91109522253380        6.29690109447800     
  3.395676859476862E-002   5.60414058060279        5.69531263369525     
   5.80645565869352        6.35124682167122        3.98925507209757     
   5.73354158777599        3.93538351608498        5.73336785726965     
   3.99322222177453        6.20265188196436        6.32409585865052     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.207772712121     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.205018210905300E-002 -1.172524189768962E-002 -0.221543405318111     
 -0.148562743543198       0.147764577777414       3.821712549183044E-003
  1.189785194086783E-002  5.726486398969145E-002 -0.173344397622018     
 -1.978906416412741E-002  0.220414891681320       0.216886876012904     
 -5.601865122490612E-003 -0.386029198039910      -0.257928796724508     
  9.794711630362614E-002 -1.054536405643180E-002  2.424937654996798E-002
  7.079326607612432E-002 -5.336939511225439E-002  0.156204314932521     
 -7.403632980446726E-003 -1.386479185024146E-002  9.462456021160041E-002
  0.102448503937860       0.131280137085716       1.192857305836072E-002
 -0.479898390606885       0.156743753571296      -0.106864215767238     
  4.741883610243218E-002  1.028711600283511E-002 -0.102330173970338     
  2.027714097877475E-002 -9.068672964230398E-003  0.196523129264161     
  2.854750612987006E-002  5.565346776868873E-002  0.172818868470230     
  0.114822152841115       1.371090834072358E-002  0.186354517082677     
  2.924488901649985E-002 -0.114985832186021       7.991737470333450E-003
 -0.178842610738709      -9.046230580018541E-002 -7.357455765054420E-002
 -4.595522081450699E-002 -0.193720387320419       0.460092283394445     
 -7.491481344617423E-002 -0.167896532404408      -9.419638756195260E-002
  0.118485199563277      -0.229885404387566       0.160005523706735     
  8.450181552639653E-002  0.115071963786359      -9.281941447460476E-002
  0.186577323439876       0.282204575181851      -2.838850728765845E-002
  8.909389300847541E-002  0.198902156459887       3.106674489832604E-002
  1.784515140863027E-002  0.188872940268222       0.341236352681959     
  2.600330658842215E-002  5.833608706998294E-002  0.145880095993883     
 -0.479608302809495      -0.157005311312266       0.189656676601323     
 -2.603826699906618E-002  2.848323145425247E-002  0.327790856803327     
  1.893858176089120E-002 -0.526377972440847       0.140338306111547     
  0.394985481351805       0.224538347125636      -0.182922970736391     
 -6.207675161788328E-002 -2.083644526960353E-003 -0.592246545618588     
 -6.990125084235364E-002 -1.416443501809075E-002 -0.157925417408078     
  0.118778968492791       7.516612083832703E-003  0.245701426481625     
 -6.047495489776815E-002  0.110848170783462       0.148860099275622     
  4.682379279616325E-002  5.725948638393726E-002  0.120845939029335     
 -3.837835455523848E-002 -0.295030693310643      -0.463537379516883     
 -3.986042378763176E-002  5.412978954837303E-002 -0.185793345665313     
  8.737035862822727E-002  6.222553090034955E-002  0.224762072135208     
  0.189206768013287       0.202395780109303      -0.179578208382145     
 -0.160351866645016      -2.953488369658753E-002 -0.365041953094368     
 -0.112863250835833      -3.766030082846526E-002 -0.377525036979581     
  1.873666824625428E-002 -3.738854007156728E-002  3.835530643469293E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.6868815444282       -10.3678195801773       -12.0408686068341     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.13542516026986        2.09903264741264        2.72343955107708     
**************************************************
     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
--------------------------------------------------
  2.307975452174296E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96028714978907       4.100292203668737E-002  8.187479708134951E-003
  5.024692981713740E-002   7.92973557549634      -4.441408513355349E-002
 -4.150595273330705E-002 -4.520713126488586E-002   7.98904514465024     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.141332309521651       0.187049249128223       5.672403645223031E-002
   4.20808213489371       0.153089652488442       6.198287155805964E-002
  0.230810442439182        4.07533246529847       6.028363490320235E-003
   7.89989869308733        7.71217378064545        3.98622733847663     
   4.14385793692745        4.21738534517279       4.041349945612493E-002
   3.84957345460460        7.80302947738048        4.00878011939382     
   7.78626510340061        3.84899315257382        3.99306653772090     
   3.88365103634209        3.77755914628927        4.02118060955480     
   2.01506808446168        1.97254230659450        2.02496725721197     
   6.01652850076444        1.98728362710354        2.03376808965668     
   2.04019870381418        5.93807096062696        2.00593208416306     
   6.02429390213702        5.96518450183645        1.99762472107885     
   1.98187394602289        1.95998057487574        6.00899183547804     
   5.96225295193986        1.97634301120023        6.02121537552781     
   2.01503928628794        5.92311159095816        6.00451855573431     
   6.01509771053162        5.94688815548138        6.01966381156647     
   2.23603836733543        1.64348774570418       4.561501251200629E-002
   1.76094882300689        7.91097104388396        2.34042000968251     
   7.95367083451708        2.36148503477705        1.67148427289462     
   5.54766213586584        2.18204424333678        7.98008561747852     
   6.27588625100654       4.401471696926620E-002   1.68598414707469     
   4.02829362275436        1.61702363424541        2.36734503690132     
   1.66648461954156        6.15394815464249      -1.066887108380076E-003
   2.32026862666734        3.98044085385679        1.65950181698097     
  3.387052016018069E-002   5.65108702537899        2.31608939588757     
   6.26373620235749        5.60075365841893       2.662443090409451E-002
   5.68213787216530        3.96407633674129        2.35881073947406     
   4.05234203560207        6.21838969326800        1.69871614221781     
   1.80040360611058        2.36788246048008        4.00757399725199     
   1.71259872153888       4.941913409979448E-003   5.72177592338458     
  3.488799815779039E-003   2.22044688184664        6.30918335969659     
   6.40035464815726        1.72290406964881        4.07755326559288     
   6.21903410507459       2.253285993883997E-002   6.36826748557442     
   3.96750429577425        1.73434018011126        5.75692478218778     
   2.41434031406495        5.70292508671369        4.00326286593370     
   2.27115149978059        3.90760515344882        6.29192469647894     
  3.388854273563498E-002   5.60390960333161        5.70316168713535     
   5.81569018000328        6.34544648515513        4.00733787427512     
   5.73028050252399        3.92728799850453        5.74404550496927     
   3.99493549197991        6.20310915607678        6.31942474821346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.136540692794     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.603251195598581E-002 -2.163101343968524E-003 -0.274207980838168     
 -0.152444250417934       0.160496559753405      -4.219143747987000E-002
  2.674656696994167E-003  4.278104546666735E-002 -0.225348780115725     
 -2.793723232439626E-002  0.223517767021874       0.297634647282212     
  7.183487635607917E-003 -0.437485382640247      -0.332480573374047     
  0.120892453395279      -1.635212214560010E-002  6.005768534373458E-002
  6.820290335865598E-002 -4.495887490960483E-002  0.223330116884623     
  4.267505547622353E-003  8.874759777870292E-003  0.138662998066880     
  0.124147288327915       0.160626807908549      -2.441064056943289E-002
 -0.500831674850473       0.196922669922431      -5.197894174473613E-002
  4.019258403044288E-002 -5.765925839054395E-003 -6.289807365447850E-002
 -1.336489068714756E-002 -1.099119428245939E-002  0.217303015438425     
  7.231347688639432E-002  9.539265903304445E-002  0.199969992532858     
  0.120093170665273      -1.004967267843394E-002  0.251268649989492     
  2.891156646578734E-002 -0.145741294410259      -2.347941734079531E-002
 -0.184423950116582      -0.102909256820293      -9.532388611963138E-002
 -3.982701984129945E-002 -0.240510130108246       0.322643929174084     
 -9.758872425915538E-002 -0.316772779445011      -0.101999639054118     
 -9.843624264489002E-002 -0.255430755559140       0.170698623112156     
  8.810583220387591E-002  0.156049137314742      -0.255095098645407     
  0.260242721783319       0.270478888587899      -6.783010686385819E-002
  0.279914261625605       0.203336620436798       4.578332958562252E-002
  8.496149280295092E-003  0.218918773093000       0.159642258710495     
  1.962474430850003E-002  0.196757785872380       0.174057977538907     
 -0.408257971532042      -0.126428183450178       0.185282043649222     
 -1.786494384085605E-002 -3.676171029480836E-003  0.397236344218590     
  1.627322899733012E-002 -0.568023201179594       0.158085509081557     
  0.370822658038777       0.237968306367021      -0.193016179630477     
 -8.527654645736543E-002 -7.712602321353334E-003 -0.471467256636751     
 -0.100423536531138       0.269705257071852      -0.208875340678751     
 -6.262464589457266E-002  3.030071750444226E-002  0.302276467699557     
 -8.830369507270135E-002  0.109069351087161       0.218882786891786     
  8.241152419272858E-002  2.769828398442644E-002  0.176263844599009     
  0.133434612587241      -0.339473077512996      -0.521358539247373     
 -3.410498539929174E-002  4.966878754327421E-002 -2.605616741770854E-002
  8.683744691110892E-002 -0.228090669577001       0.277018151775850     
  0.131080792911977       0.184099661202730      -0.231575381738857     
 -0.166839744211276      -1.157525671897293E-003 -0.446875926449059     
 -0.112489773365045       3.492701799383516E-002 -0.430201552852086     
  7.281322163298136E-002 -1.407740239096280E-002  0.105004897975538     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4940631961047       -9.61865992549286       -15.2786109717604     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.03057821548414        1.56467985754062        4.97917853007541     
**************************************************
     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
--------------------------------------------------
  2.307975452174296E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95981576995424       4.188064346730321E-002  1.206771177725606E-002
  5.025774487732997E-002   7.93186476047553      -4.390726315203033E-002
 -4.150593725479100E-002 -4.520711440611435E-002   7.98904216535171     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.142474194897364       0.186518504546251       5.689869534323535E-002
   4.20794426385182       0.154381782371180       6.343838415528659E-002
  0.231156561092891        4.07540339168628       5.266661207322478E-003
   7.90051813282428        7.71417333273137        3.99072968894431     
   4.14336084887812        4.22033301136276       4.532348625842252E-002
   3.85037970390114        7.80564186025476        4.01318316807018     
   7.78725181322710        3.85132083835865        3.99670069544207     
   3.88395069034385        3.77973547292341        4.02548672080255     
   2.01540424084825        1.97223642812834        2.02748309966217     
   6.01724357011479        1.98775223770552        2.03483389533618     
   2.04104250704253        5.93976307697072        2.00540146247614     
   6.02599416474378        5.96714366351401        2.00004962154678     
   1.98006480501141        1.96138631153947        6.00906104077121     
   5.96157081149829        1.97739933580162        6.02240376064640     
   2.01654334145176        5.92462823340053        6.00843686943459     
   6.01533878736579        5.94871341377984        6.02380525987065     
   2.23356436150297        1.65100992334325       3.642589557642215E-002
   1.76313909191219        7.91398566280455        2.33290906966577     
  6.926594891901707E-003   2.31815919944745        1.66911031670473     
   5.55300295978858        2.17591283315282        7.96780907285486     
   6.26930483622161       3.205973370921251E-002   1.69886825315187     
   4.02027343250880        1.62092865275087        2.36588147597989     
   1.67529963872090        6.15248927506342      -1.883392183542368E-002
   2.32007826848014        3.97875550075518        1.66593456591569     
  4.377595710066300E-002   5.64603525305942        2.30653881440090     
   6.25775582827170        5.60983619742174       1.852171364112015E-002
   5.68376116408613        3.97447365277389        2.35391584822644     
   4.03728930935242        6.21564010090622        1.71269490353260     
   1.80257604481702        2.36668066372676        4.01826297852312     
   1.71472186320442       8.306106326308559E-003   5.72282068525602     
  7.175197552626101E-003   2.22241939270698        6.30724016178240     
   6.39679628181221        1.73015425432080        4.10305829456233     
   6.21775858914551       2.615670663571073E-002   6.37195061880041     
   3.96579144617458        1.73270377989672        5.75748476322673     
   2.40508231769215        5.70902747564671        4.02678298751044     
   2.27137916375146        3.90585909829970        6.29068561778207     
  3.480451725440029E-002   5.60590002932950        5.70826077083230     
   5.82163437592010        6.33926894051444        4.02404904078095     
   5.72653076053827        3.92216272304626        5.74921505653073     
   3.99900858262924        6.20414185054849        6.31670360001920     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.105532388792     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.048037990479345E-002  1.223725165279513E-002 -0.342441802193164     
 -0.181119769261339       0.155333926160704      -0.117239622692137     
  7.645419004816874E-002  5.008694822341475E-003 -0.254797457096353     
  5.529362300453795E-002  0.248967032811942       0.342029402646526     
 -6.643356736294585E-002 -0.486566959183669      -0.375959965069421     
  4.999851818596695E-002 -6.172480827627821E-003  8.925405519469061E-002
  9.878147978179157E-002 -5.214566357386907E-002  0.299728651898225     
 -2.440969723708823E-002  2.252081929736488E-002  0.184341348413752     
  0.144948288773231       0.175877627623118      -4.763715707851941E-002
 -0.484094432148146       0.198613709922830      -8.389652350312193E-003
  2.320566558594568E-002 -2.461641701928031E-002 -1.190798776332262E-002
 -6.928758535452989E-002 -4.003256983666631E-002  0.229945559679115     
  0.114942952945693       8.635343836888464E-002  0.209691278678243     
  0.118890308125213      -2.292953555909389E-002  0.320354283997869     
  3.086894926941661E-002 -0.155128067215994      -8.081136826114488E-002
 -0.162306295531025      -0.123937094886742      -0.112912141746867     
 -2.228688500941252E-002 -0.279076748821193       0.345325407313788     
 -0.167180050260204      -0.231917122475316      -4.362733437712006E-002
 -0.292200466583687      -0.260529460602405       0.157264185854516     
  7.098027654742316E-002  0.202617692497209      -0.172556502297641     
  0.286289292155509       0.354840285742485      -5.342377489632404E-002
  0.409484948248542       0.186237452216278       5.795535281540390E-002
 -1.299752652132491E-002  0.232210142558972      -0.351020009424131     
  5.679874717344104E-002  0.120179481274961       0.130669325442153     
 -0.131453181325711      -5.440773274119966E-002  0.130240740759447     
 -1.930527523260683E-002  4.418193028236002E-002 -2.131985031682558E-002
  2.975072617603217E-002 -0.612017325288266       0.140231688064766     
  0.179209465261278       0.229700435455815      -0.155275627613674     
 -0.100239403989359       3.780847678334193E-003 -0.499343975836588     
 -0.126144473348813       0.202053500923518      -0.225923491120300     
 -0.226541029791012       5.345841909801709E-002  0.331666983767627     
 -8.074591654623342E-002  5.917095648269621E-002  3.325656414738165E-002
  0.155261297340208       0.397707783885326       0.230253895250679     
  0.262953235489941      -0.351432525631714      -0.519928591923242     
 -1.424528835450806E-002  4.191699194852311E-002  0.459250010686480     
  0.101347295099954      -0.156837159582463       0.314252591643477     
 -0.163632014701931       0.145036851885054      -0.286614831092243     
 -0.134557173924466      -5.836795816563464E-002 -4.983177508887060E-002
 -0.148038320869506      -0.290754258690734      -0.476520527850096     
  0.312269011553382       2.795102453320562E-002  0.200226677222704     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.0435853420398       -6.20183009434351       -20.3827000385802     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.19832961643741        4.18292822185102        7.59369331306566     
**************************************************
     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
--------------------------------------------------
  2.307975452174296E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95850915484620       4.249083006988975E-002  1.531577861544184E-002
  5.026736414083682E-002   7.93389691753126      -4.328729793215576E-002
 -4.150462681294968E-002 -4.520568710924266E-002   7.98878993215750     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.144384894104304       0.186084632810995       5.687999298921903E-002
   4.20711486452554       0.156061513267557       6.440772011677648E-002
  0.231561992553649        4.07561807203943       3.888897801514814E-003
   7.89991647299912        7.71640466297996        3.99470234112858     
   4.14263640715858        4.22238123421654       4.930627608210372E-002
   3.85077459356727        7.80790063552941        4.01749847557127     
   7.78770914937167        3.85362245256501        3.99977139088024     
   3.88373229179447        3.78192114191479        4.02961571413669     
   2.01631296053750        1.97276843072180        2.02927717316903     
   6.01606353497430        1.98896842863417        2.03548198358031     
   2.04132067703580        5.94044240484265        2.00422045631776     
   6.02678182299290        5.96906341319292        2.00188916644154     
   1.97941686495105        1.96307920592069        6.01001238000638     
   5.96083357531108        1.97864757772321        6.02402456285225     
   2.01851092736111        5.92574200364260        6.01165923808670     
   6.01475869361008        5.95083666319115        6.02750820650444     
   2.23178589134683        1.65422297403919       2.989327637434431E-002
   1.76373167671446        7.91687968047776        2.32401504973059     
  1.999521808909279E-002   2.31400604280579        1.67571821158667     
   5.55653983122370        2.17356163299799        7.95577432516696     
   6.31470515122139        7.95541211735900        1.66689257204703     
   4.01322571418517        1.62789095711087        2.36467547029676     
   1.64297103642818        6.10655397267489        7.95355535092695     
   2.31912601394260        3.97650732061374        1.67286429741400     
  5.268847307415801E-002   5.64057394275796        2.29995125194276     
   6.25156086180814        5.61741214327271       1.035541557071529E-002
   5.68662744395624        3.98222485823979        2.35144609890309     
   4.02254719364412        6.21520833382056        1.72465489321208     
   1.80149587699282        2.36632285975189        4.02501351882496     
   1.71586675986885       1.023520351080797E-002   5.72268969592392     
  1.125049166156308E-002   2.22301905119327        6.31038489470460     
   6.39101648319189        1.73915405424223        4.12488824639160     
   6.21472034083622       3.025527492882452E-002   6.37954514802775     
   3.96415437593838        1.72770052892656        5.75112920230630     
   2.39608397304629        5.71492516636141        4.05221864515598     
   2.27262224242767        3.90529724389924        6.29378257370589     
  3.613138375036228E-002   5.60882549074268        5.71052871336817     
   5.82515938946535        6.33261317820074        4.03993500279816     
   5.72052542414069        3.91841786585289        5.74689246689972     
   4.00390728516495        6.20438990273181        6.31428100323268     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.118321617789     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.665914953515874E-002 -2.680803695054175E-002 -0.372816470833637     
 -0.190504876559413       5.787084552848753E-002 -0.154627246816165     
  7.524723414058679E-002  6.944199985891861E-002 -0.250706155657327     
  5.928525032622829E-002  0.189703772147800       0.342414045818967     
 -7.271214262176909E-002 -0.430598696747449      -0.382705935676012     
  6.067107965341635E-002 -9.585684977553198E-002  0.101709621664066     
  0.117562477563707       1.222758726905205E-002  0.328031704511581     
 -5.377924517270060E-002  6.796751864512666E-002  0.209450692850089     
  0.158308789230179       0.156287268803824      -6.229571235860744E-002
 -0.432471835556840       0.190846150592702       3.411107226150602E-002
  3.229629518237813E-003 -4.223153057752062E-002  5.613242878504415E-002
 -0.129059072463637      -7.998518611624796E-002  0.268781689201361     
  0.148960082651626       4.457601252290528E-002  0.203707695270725     
  0.110189773227615      -3.139355541412160E-002  0.356540171670680     
  3.193814342293681E-002 -0.146422523019020      -0.119142763964185     
 -0.140149402033266      -0.139382302054861      -0.122372182541097     
 -8.093448644414055E-003 -0.262469592878698       0.399209023139445     
 -0.226375287096326      -0.360780279907113       2.031387758768846E-002
 -0.251133123960260      -0.289055468731458       0.143391657451955     
  5.462073409360045E-002  0.219079452538183      -4.739185722132019E-002
  0.264949280879194       0.148086277345739      -1.865653621614828E-002
  0.287019783840190       0.206437300473533       3.067006383908903E-002
 -5.736131980636103E-002  0.248929140593721      -0.289789500407961     
  0.106803336620003       0.264721978841277       7.903800180748016E-002
  3.098045262622495E-002 -2.396266967400137E-002  0.139968913082678     
  2.655026143774447E-002 -2.989408239847566E-002 -0.397437654619332     
  6.649974187582214E-002 -0.340141567335752       7.200065887115506E-002
  0.106802829583955       0.253530257824599      -0.194934074138802     
 -0.101429959196390       2.260278644543277E-002 -0.534368581802321     
 -0.135970252178297       0.150516414840533      -0.200401152699262     
 -0.290837397527824       4.884765867460723E-002  0.336272739788528     
 -6.013977442294811E-002 -1.753242377760537E-003 -0.164738912568721     
  0.183163155480222       0.395049831051749       0.232284939738647     
  0.282417023138609      -0.323485968946923      -0.476654298923243     
  1.225248727526009E-002  2.246334856548957E-002  0.335591521584876     
  0.113335452088319      -0.104421623135889       0.311961151937018     
 -0.183281416312447       0.114077854047046      -0.304239402534417     
 -0.148360530820306       4.323467910114730E-002  0.292782683353504     
 -0.131745797923486      -0.269757977361725      -0.460728341987534     
  0.263854324120650       6.399709140357909E-002  0.254824071523625     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4917833226562       -9.63126294699685       -17.5127049170015     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.73451205900760        6.81809154107556        7.03226478475752     
**************************************************
     Configuration num.     15
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.307975452174296E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95611123943479       4.268940447083246E-002  1.899224035271322E-002
  5.027345044648211E-002   7.93534590783673      -4.269552001996083E-002
 -4.150604764906263E-002 -4.520723464447934E-002   7.98906341398628     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.146596678881737       0.185394100047380       5.658546555645409E-002
   4.20576299833698       0.158444442848514       6.558354982449030E-002
  0.232030579437100        4.07565127939426       2.302291013832161E-003
   7.89771536001373        7.71767586801282        3.99985368163110     
   4.14143185040939        4.22331710282542       5.282334403527916E-002
   3.85027731966694        7.80912320373909        4.02233591894764     
   7.78715597804247        3.85516393258638        4.00389181042689     
   3.88284365084606        3.78378550441862        4.03425602028498     
   2.01839173808937        1.97364790008875        2.03113929309083     
   6.01372902068788        1.98980410945429        2.03686932769119     
   2.04089071564791        5.93968470509266        2.00326740807303     
   6.02666455674439        5.96949835813342        2.00514279192885     
   1.97890859005396        1.96562829505611        6.01298909932510     
   5.95894446241209        1.97965632700173        6.02726476485965     
   2.02031468613948        5.92653103039765        6.01461387644461     
   6.01368837584623        5.95123153429937        6.03222615188549     
   2.23109200202627        1.65239728865435       2.700468514099978E-002
   1.76219699710442        7.91854343641726        2.31544801387605     
  3.022764051154195E-002   2.30683699863431        1.68230228958211     
   5.55927924378418        2.17367107579188        7.94613455613133     
   6.31053130325531        7.94846566060338        1.67814896140146     
   4.00627922519940        1.63669109712839        2.36598778279221     
   1.65081623442977        6.10945496319310        7.93900468562027     
   2.31915931717226        3.97412778732056        1.68152534957082     
  6.020917253094889E-002   5.63319479212158        2.29462191537077     
   6.24521245778594        5.62310746421755       2.218609736969388E-003
   5.68946424118315        3.98697839203678        2.35195606425024     
   4.01021465007585        6.21688669588114        1.73438060876398     
   1.79802641719626        2.36645407788159        4.02735887614776     
   1.71548651896933       1.292745296627493E-002   5.72089611898657     
  1.462525007289969E-002   2.22274838760399        6.31901829734398     
   6.38545300263168        1.74884521396383        4.14206314151723     
   6.21113279806288       3.419230677629025E-002   6.38859428373439     
   3.96242595720133        1.71895468779120        5.73996218351978     
   2.38673075346105        5.72135354863538        4.07673402728389     
   2.27750216256248        3.90447846919366        6.30061985304694     
  3.706026857186931E-002   5.61094419400110        5.70819037847249     
   5.82548732327641        6.32563049708013        4.05549311520451     
   5.71220196343988        3.91499189309723        5.73976779458676     
   4.00869729630986        6.20544201544168        6.31346650105224     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.151238284467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.856862655926946E-002 -4.927049474125077E-002 -0.355156364745053     
 -0.220407840537890      -2.042132093038493E-002 -0.160688966498318     
  9.841507593450849E-002  0.102210179472645      -0.205536504674859     
  0.104407197678481       0.179812926830057       0.308289991878728     
 -0.101704048172222      -0.391935694869227      -0.354986526819092     
  2.576623228832148E-002 -0.151945441723323       8.020428263858011E-002
  0.125759059115369       4.386655132089936E-002  0.315232812860308     
 -8.572273277615393E-002  0.102392538354557       0.186201349857744     
  0.130310762683027       0.127954258287992      -5.714647626554745E-002
 -0.384851607226067       0.183135517299263       7.255765208050628E-002
 -9.142790405149467E-003 -2.395688087190161E-002  0.109866199575225     
 -0.165459096604434      -9.881019512483720E-002  0.277433679416539     
  0.172634801663936      -8.210706291362040E-003  0.156540196367767     
  0.107690607730659      -3.834374178890939E-002  0.342564291828570     
  2.903815933865331E-002 -0.113871907234248      -0.142786471884541     
 -0.140404529371736      -0.127107726168645      -0.161239444184455     
  3.168727181348225E-002 -0.248150170502920       0.374830367452165     
 -0.271471222085040      -0.551999693601727       9.498153677858029E-002
 -0.115733839997986      -0.281028175305795       0.123726406376306     
  2.499889159597359E-002  0.237871740895505       9.055576431102211E-002
  0.248788480517642       0.161257284139769      -1.594324243456580E-002
  0.110493524153562       0.205113832297296      -9.677169325018066E-003
 -0.104999145211446       0.233663355664006      -0.169111403299942     
  0.148545807847589       0.475170902543714       1.386908697667646E-003
  5.822003611417114E-002  3.669656810005641E-003  0.139977406543984     
  5.889409647247765E-002 -7.182257968594932E-002 -0.320554752932581     
  6.780687474732670E-002 -0.291926376824574       3.709939817801631E-002
  0.146344103674251       0.254259516156309      -0.216128961979132     
 -9.789323604500880E-002  2.809278418501856E-002 -0.459253464020198     
 -0.148255975568025       0.138235109827419      -0.184479358575364     
 -0.335099297721013       6.201870283690993E-002  0.315976674536452     
 -2.538605142753471E-002 -8.149351019304935E-002 -0.320218080611963     
  0.198428249878398       0.362968342959462       0.199599846895401     
  0.288496825146231      -0.275280820184375      -0.400296629328447     
  5.630484654156306E-002 -1.452123265963269E-002  0.144246662650766     
  0.102794775859636      -9.351735142351818E-002  0.306079617634917     
 -0.202786449744319       9.201853612676959E-002 -0.272153977251248     
 -0.137480703751307       8.304590185497136E-002  0.225443692137751     
 -9.901184064191311E-002 -0.235469209497902      -0.389983448048620     
  0.219752098503803       8.691483537423171E-002  0.287198219593730     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.7389950847960       -8.71107077638447       -16.4364532476505     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.49702078045488        7.38924675504437        6.21580497473460     
**************************************************
     Configuration num.     16
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.307975452174296E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95378898378154       4.331478180044027E-002  2.338489670732467E-002
  5.027317844596536E-002   7.93632656234950      -4.144396654889092E-002
 -4.150761420576623E-002 -4.520894089454315E-002   7.98936494404223     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.148786930749018       0.184700357110374       5.631330028276296E-002
   4.20430222385585       0.161355778041116       6.731719956661136E-002
  0.232872276896656        4.07563159865139       9.062562787853443E-004
   7.89559843931641        7.71921832684428        4.00647256784170     
   4.14013000869632        4.22364206288324       5.682207285474529E-002
   3.84936715963932        7.80963115036013        4.02807295411857     
   7.78680719600117        3.85684534831377        4.00882458447721     
   3.88209367645544        3.78558929358417        4.03983057331350     
   2.02067058967483        1.97533116909888        2.03314372856740     
   6.01092628596630        1.99149767155842        2.03934627927857     
   2.03974393903143        5.93812217846057        2.00325288148833     
   6.02579190694016        5.97003819946172        2.01069206681940     
   1.97789460299361        1.96918111713155        6.01646570517759     
   5.95650695468843        1.98037059645127        6.03224171543741     
   2.02191582711122        5.92707554004786        6.01756187939875     
   6.01168663202861        5.95072544736183        6.03771879874715     
   2.23217424209106        1.64768302414673       2.719771591724012E-002
   1.75869807011941        7.91973737059340        2.30686535870595     
  3.826260860536968E-002   2.29731417958248        1.68795680690170     
   5.56203190895751        2.17539845224019        7.94048571227928     
   6.30903578515688        7.94510721293349        1.68804255798330     
   4.00000123210163        1.64638771827655        2.37054864568443     
   1.65743076379583        6.11443040197662        7.92635199470608     
   2.32071672237628        3.97231503081760        1.69096147467335     
  6.704026365833732E-002   5.62533624713501        2.29182442923551     
   6.23822607699340        5.62730903103535      -3.742778446114043E-003
   5.69262542898069        3.98897037914944        2.35467352772678     
   4.00169466372672        6.22035001929373        1.74197015368999     
   1.79248015642775        2.36636943431271        4.02774026599437     
   1.71487606653655       1.498139734113798E-002   5.71701818414720     
  1.816441263318728E-002   2.22311952703219        6.33087934395956     
   6.38055266323389        1.75927830276406        4.15411278927334     
   6.20868894227994       3.874247793406491E-002   6.40073646006181     
   3.96228696682145        1.70800780818045        5.72467016818141     
   2.37828571542407        5.72652071828763        4.09912553131890     
   2.28370454859509        3.90536352307868        6.31310163083631     
  3.692908220798857E-002   5.61392962729071        5.70136406309734     
   5.82357504095155        6.31895725945779        4.07001269564592     
   5.70360404450637        3.91340443324204        5.72941676091754     
   4.01306614347408        6.20741131102949        6.31522744212347     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.185367928767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.108946074680738      -3.572021790981932E-002 -0.324903979209368     
 -0.231428158554079      -8.542063709932214E-002 -0.161300954743098     
  9.509281659317215E-002  0.106098483286454      -0.147927332303677     
  0.120440188927912       0.184692122905229       0.282835419559819     
 -9.378563474745912E-002 -0.354756560185791      -0.333861273621769     
  1.057444110366543E-002 -0.166218369255764       6.607395808721017E-002
  9.675611643517973E-002  5.275541007578666E-002  0.284421541161760     
 -6.790369503463142E-002  9.368358231218801E-002  0.153494285291524     
  8.320145326204163E-002  8.821048145157563E-002 -4.695587928513124E-002
 -0.336299014929580       0.167547130219256       0.105409155270616     
 -5.335259492373004E-003  1.963972270122673E-002  0.147957592458464     
 -0.180256302636463      -0.112507466255546       0.266052685882646     
  0.207112506600502      -7.999839275141148E-002  0.106991770772732     
  0.121326767083287      -2.806251073777835E-002  0.281220175421158     
  1.969755550556824E-002 -6.589285324759254E-002 -0.153304884136444     
 -0.136902369540629      -9.661837604568360E-002 -0.204477094798355     
  7.175230205387752E-002 -0.225922542027150       0.333894594607087     
 -0.279103375950510      -0.573208607398876       0.145669984102809     
 -0.106374209695441      -0.226237654681576       7.753796382852378E-002
 -2.522656086485369E-002  0.266746012617784       0.194989376605513     
  0.228449932668759       0.194147707849114      -9.540823403275682E-003
  8.286981520503241E-002  0.177492577848005      -3.428048348736851E-002
 -0.147853844136115       0.194580225893675      -4.696571544782711E-002
  0.156297896281467       0.507429313884866      -5.245456903260703E-002
  4.346030513463513E-002  3.690877137256134E-002  0.125566396202336     
  0.102476996103893      -0.118715399712920      -0.250940932244007     
  5.290048602659053E-002 -0.271168565583242       7.591428097221517E-003
  0.175360709356368       0.233284449040377      -0.223722621731376     
 -8.358886900927179E-002  3.087650831157791E-002 -0.365981027513996     
 -0.158681196328636       0.133749796256591      -0.162309192408856     
 -0.366306959479472       7.449279106467173E-002  0.274242180651226     
  3.019389236872195E-002 -0.173358622746765      -0.397162120747800     
  0.204804763028182       0.298197297063964       0.143954069664818     
  0.258064188184462      -0.204533800883611      -0.300536032024113     
  0.100666545820656      -5.211979485663722E-002 -3.972730915665054E-002
  8.059967052906238E-002 -9.915895882935248E-002  0.275819140620177     
 -0.209742540918025       7.304586941064903E-002 -0.211213139524346     
 -0.121360317976516       0.129166047667350       0.173882510159855     
 -6.409699597007504E-002 -0.202634449440492      -0.289262642263807     
  0.173216125430508       9.806216831198969E-002  0.305903247772895     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3130176642040       -8.95004511140374       -14.2929726923516     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.47671302611777        8.11557262839360        5.83925314205724     
**************************************************
     Configuration num.     17
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.205827888857187E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95139950933479       4.418792448970322E-002  2.822002037104308E-002
  5.026560547286120E-002   7.93670741523273      -3.951065359039350E-002
 -4.150529825600646E-002 -4.520641842638259E-002   7.98891917118518     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.150937390922340       0.183832548739091       5.525812593279389E-002
   4.20293512829762       0.165085866085714       6.896915528009905E-002
  0.233669171487610        4.07504129960089      -7.936326113479937E-004
   7.89331078274853        7.71998711051578        4.01427974850497     
   4.13894556240343        4.22346128443656       6.048560596975071E-002
   3.84881593545462        7.80983694422138        4.03475463469753     
   7.78675786126691        3.85890177601556        4.01469705577464     
   3.88131526988100        3.78727611033257        4.04548242407637     
   2.02286982466866        1.97726836645768        2.03545522581302     
   6.00685689400374        1.99455973879916        2.04282050011126     
   2.03880896643310        5.93592324806497        2.00447907672382     
   6.02407308638835        5.96977366202837        2.01743091107915     
   1.97753020011053        1.97281336665960        6.01977583341531     
   5.95433338118340        1.98127505246864        6.03708342863874     
   2.02402612307041        5.92748038448849        6.01992584548823     
   6.00940125362221        5.94853779809114        6.04284580988596     
   2.23456890723146        1.63955487449256       2.992021165334394E-002
   1.75369850347409        7.91707386669214        2.29866767620168     
  4.470590871721233E-002   2.28546857986404        1.69413206442468     
   5.56290574201126        2.18007608781389        7.93887125332380     
   6.31028654162278        7.94376401073777        1.69786402613803     
   3.99412991502810        1.65690845769133        2.37543957114218     
   1.66314158034976        6.12168617100030        7.91429429967820     
   2.32369913066594        3.97167542679049        1.70172626602863     
  7.300848057067898E-002   5.61746269710293        2.29031938606024     
   6.19022907336409        5.58540638850210        7.98149272025671     
   5.69539348036893        3.98630099631041        2.35800558188444     
   3.99676085685539        6.22632786944180        1.74650296772077     
   1.78537481231611        2.36820229586892        4.02415107641126     
   1.71477594728528       1.774824609441219E-002   5.71137589844928     
  2.249859346251293E-002   2.22421429579464        6.34475802741274     
   6.37678045400844        1.76796395204608        4.16189700992201     
   6.20781492945464       4.385335338688705E-002   6.41292169696423     
   3.96346394082730        1.69384622121646        5.70436888325017     
   2.37088237248320        5.73118710907738        4.11901999778472     
   2.29073268638138        3.90719278020853        6.33010355002496     
  3.503695792427360E-002   5.61632319251985        5.69294623264250     
   5.81899928076801        6.31243942709043        4.08368615018713     
   5.69520471912254        3.91259405774496        5.71573532401853     
   4.01665637339395        6.20958900122197        6.32065439960321     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.222261009330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.123535641562272      -3.138720944746957E-002 -0.285852159073728     
 -0.236309916787015      -0.154807302839547      -0.150725587877511     
  8.576634957598048E-002  0.125499701401421      -8.339801954761993E-002
  0.116854217559785       0.202118015960789       0.244609065962013     
 -7.195974616369430E-002 -0.306932642198499      -0.298872634063800     
  1.631221076249135E-003 -0.189289273237807       3.143045861205062E-002
  6.498585305455432E-002  4.219074782257588E-002  0.245355253386037     
 -6.719366971433384E-002  7.899587774275293E-002  0.110338373063329     
  2.214684586169911E-002  2.479329462269397E-002 -4.330026069538152E-002
 -0.268757931372875       0.120456129496114       0.132365084636149     
  9.559842912264560E-003  7.688861193696489E-002  0.161207414064749     
 -0.179003376661556      -0.113596546094612       0.242956622010171     
  0.240417111835830      -0.154210596576741       5.702941931163813E-002
  0.142049586601913      -2.153454656147928E-002  0.202113782276704     
 -1.841399005579699E-003 -7.214147938897589E-003 -0.139516646896390     
 -0.143070736248715      -4.064927177856914E-002 -0.231516395341278     
  0.107273662011988      -0.188155279776766       0.270483857369760     
 -0.257019523714500      -0.512025492422478       0.192671426095955     
 -6.288853191308227E-002 -0.154945342389666       3.021246954884994E-002
 -6.686221399860418E-002  0.284540088175915       0.244345020010146     
  0.186708720450164       0.229543893403463       2.443319536995900E-003
  3.177944265670039E-002  0.142943018867025      -5.626842861131468E-002
 -0.193928875375657       0.141357942448149       7.367418959234986E-002
  0.145150010698081       0.483913405996068      -0.103147415707528     
 -7.694581891684048E-003  5.917128338543580E-002  0.110763552580024     
  0.155442728160206      -0.172744097221593      -0.214479604791211     
  4.266878945805794E-002 -0.219302731237076      -1.699278236071938E-002
  0.199506562823087       0.192643829840221      -0.212754493331690     
 -6.305646654214607E-002  4.175070054182631E-002 -0.221898103117990     
 -0.172015933804538       0.129325205957233      -0.137948606713707     
 -0.396979347307342       8.578278258362401E-002  0.216611996595041     
  8.408155881384950E-002 -0.252387840660416      -0.420334606028815     
  0.204453017988325       0.215469803069240       8.206164158416954E-002
  0.208309117638828      -0.101809523891098      -0.175234442522716     
  0.151183792097765      -9.958406170272188E-002 -0.204850544954445     
  5.108444373894091E-002 -0.128034877168061       0.213698146948842     
 -0.192986863443352       5.464602946281852E-002 -0.139344339779460     
 -0.104329993982473       0.171659994541849       0.143926289265939     
 -2.714906621587960E-002 -0.169956141036442      -0.168742517279009     
  0.141323669691710       0.102402190298320       0.299631196340186     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.8586509619808       -9.31589199762048       -10.7944459686388     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.32984423722181        8.82035746526613        5.07786967211253     
**************************************************
     Configuration num.     18
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.205827888857187E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94938916760715       4.469027604064402E-002  3.281872801461494E-002
  5.024854801636938E-002   7.93650106695329      -3.645698883350138E-002
 -4.149791369302638E-002 -4.519837536541801E-002   7.98749779417545     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.153144269284899       0.182674016148097       5.356911489801090E-002
   4.20168661110131       0.168737226165389       7.047893469633333E-002
  0.234251272103952        4.07431282254650      -1.870039786965124E-003
   7.89112965157844        7.72031437468401        4.02309632402670     
   4.13783884938883        4.22237370087973       6.417974193709544E-002
   3.84860414255271        7.80933483033204        4.04244374100131     
   7.78689682751762        3.86068069281588        4.02130847985874     
   3.88037739811080        3.78875006411372        4.05119938242879     
   2.02563742859777        1.97904101173994        2.03797143636056     
   6.00147062230936        1.99668056621521        2.04650221145702     
   2.03718417782290        5.93334341674842        2.00682379563315     
   6.02112758551622        5.96839403119760        2.02574339798127     
   1.97834785940512        1.97526047119639        6.02233151843560     
   5.95308672304205        1.98186160179977        6.04111750778947     
   2.02601962798064        5.92735624801823        6.02169829794032     
   6.00768333353816        5.94534475356717        6.04706914412452     
   2.23860706288783        1.62777906944486       3.522357437936358E-002
   1.74713256188735        7.91185503374832        2.29130748539689     
  5.067840193672037E-002   2.27042295625986        1.70113526685323     
   5.56333910659028        2.18690229485810        7.94098591464330     
   6.31380704376866        7.94476936620973        1.70826150210240     
   3.98691381745447        1.66748967487208        2.38202596048158     
   1.66817663432220        6.12928345306909        7.90139048626819     
   2.32813410444505        3.97384685020759        1.71360466771889     
  7.735825623888333E-002   5.61067140958079        2.29096526306687     
   6.18472923154306        5.58549346108158        7.97923270463508     
   5.69933607476977        3.97946614213947        2.36062486323328     
   3.99341726661383        6.23325076293630        1.74825693239217     
   1.77696352842072        2.37213027300742        4.01881180635373     
   1.71361754931837       2.124150091725772E-002   5.70444300278713     
  2.643397747221229E-002   2.22366734049665        6.36022113775132     
   6.37307614208680        1.77223359465509        4.16555182264942     
   6.20917450143846       4.874975056723924E-002   6.42450255509821     
   3.96261871580663        1.67455486762069        5.67926072339073     
   2.36513567828969        5.73286923502042        4.13730331488295     
   2.29712598073702        3.90905535496165        6.34858331170487     
  3.170107538781775E-002   5.61978144884757        5.68516636496381     
   5.81313332701553        6.30498671790281        4.09655160189835     
   5.68717501547075        3.90913627947428        5.69997799151986     
   4.01908527963231        6.21328796718591        6.33007700779401     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.252814163592     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.131909778481846      -2.602337103244089E-002 -0.243096064655159     
 -0.223763531866649      -0.226547326900039      -0.142983191713473     
  6.607567344904687E-002  0.140891670770506      -8.503102275221023E-003
  0.102676860375982       0.226705240331223       0.198572135716763     
 -3.641673830873147E-002 -0.244915839243447      -0.255976627237113     
 -7.396596556374679E-003 -0.226634966464417      -2.338539062357697E-002
  2.498687385332701E-002  1.981087790908940E-002  0.195833593270313     
 -7.153724462303841E-002  5.598772802776720E-002  5.981764906191327E-002
 -5.713809892763472E-002 -4.162407565856371E-002 -4.126717049263424E-002
 -0.177792950498055       6.835050473258333E-002  0.158881052978677     
  3.577950789313415E-002  0.143147579457422       0.155427522842773     
 -0.160036436263098      -0.100556662863993       0.204980937951312     
  0.247506098638110      -0.226290827585786       1.905546895825824E-002
  0.153049223061545      -4.227155397008287E-002  0.128894034938344     
 -2.179788276841561E-002  5.740688493204106E-002 -0.105527040459559     
 -0.169592849904019       2.285893236199186E-002 -0.226603519320779     
  0.138082723347491      -0.121784124021634       0.196062978791804     
 -0.211411535656186      -0.409727717413239       0.240919368957231     
 -8.612510487010895E-003 -5.457310314535847E-002 -2.393970992597623E-002
 -0.109812176138980       0.286631673151810       0.239838646858839     
  0.118499938844694       0.221648065014246       1.981773780648624E-002
 -7.668353572239555E-003  0.108277319137615      -8.620488669864509E-002
 -0.244829360639490       8.175430182440833E-002  0.214510731826858     
  0.112955105055403       0.395163353523313      -0.152212755972248     
 -7.084049661587898E-002  6.969069648377198E-002  9.115291156757466E-002
  0.210059641904278      -0.223438722129589      -0.196236369154853     
  2.774989268851884E-002 -0.131656324599667      -2.957302735710713E-002
  0.224570069349842       0.142145875432418      -0.183298577222983     
 -4.029514006693052E-002  4.677876984328185E-002 -7.346189393871468E-002
 -0.185953607041577       0.115690133903211      -0.117654897962395     
 -0.380221052685832       0.107748274087622       0.145381625057423     
  0.137367318951944      -0.309230700535542      -0.405839032166456     
  0.192212627396570       0.138149080784110       2.112282315656141E-002
  0.152574912171256       4.408878528107656E-002 -1.072713164781761E-002
  0.198982701781089      -0.139516746093236      -0.360289913107051     
  2.382171990829120E-002 -0.180276303556940       0.137826979894816     
 -0.162191546949782       2.421681951601560E-002 -7.298436095348457E-002
 -8.954492790520180E-002  0.208184637088746       0.110954697730013     
  7.125647762507860E-003 -0.118848625268846      -4.222840988153891E-002
  0.131129192566099       8.906902873804302E-002  0.265292937455124     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.0807410337041       -9.47613957908898       -6.11152210511562     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.05448577092732        9.46020289114152        4.30793071145505     
**************************************************
     Configuration num.     19
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.205827888857187E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94811219329280       4.562240011187799E-002  3.719577113312852E-002
  5.022443504022163E-002   7.93643952156174      -3.185886719125164E-002
 -4.148625785210102E-002 -4.518568014712281E-002   7.98525428371000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.155354234699080       0.181841672153775       5.150270162618836E-002
   4.20042308492283       0.172810667335630       7.139931467573543E-002
  0.234863013187727        4.07409865688509      -2.018909569970562E-003
   7.88929639010549        7.72188419801983        4.03325346640880     
   4.13713824282710        4.22096384706647       6.831187631999834E-002
   3.84880989913830        7.80947413378826        4.05088872865268     
   7.78794401407333        3.86224025519358        4.02819824365637     
   3.87963062505833        3.79070525857701        4.05737135686303     
   2.02784466902131        1.98086551940151        2.04022942236607     
   5.99518510529909        1.99882766085821        2.04995772884787     
   2.03585227537223        5.93188622349366        2.01066709871834     
   6.01703346553058        5.96599374011873        2.03604508874403     
   1.97962119071379        1.97696815525137        6.02487302754102     
   5.95301301687319        1.98278601629038        6.04477718324171     
   2.02819063069747        5.92748263903825        6.02356694144587     
   6.00623141404178        5.94246829415191        6.05162365417568     
   2.24721614128779        1.61275433743882       4.141341847674513E-002
   1.73901173913839        7.90376996248683        2.28795412910729     
  5.532648286657695E-002   2.25578711502566        1.70646443622394     
   5.56347347994350        2.19702115770448        7.94486532670213     
   6.32017062899393        7.94894331840076        1.72026979961096     
   3.97988438266083        1.67808887055438        2.38978378766104     
   1.67050688182642        6.13600802897838        7.88695310268254     
   2.33407070858348        3.98013716843529        1.72570189053161     
  7.963530154584125E-002   5.60387523167181        2.29233998163095     
   6.18169090360569        5.58220374333430        7.97827407009524     
   5.70388989663148        3.97108265142981        2.36260918854346     
   3.99332339279291        6.24033220063667        1.75007951984268     
   1.76778573378106        2.37759503374721        4.01355968505835     
   1.70981491108448       2.522808212308600E-002   5.69567113839324     
  2.777694856139177E-002   2.22650214167719        6.37659951791637     
   6.37099859614099        1.77174680835913        4.16480465096230     
   6.21325257506369       5.644567175311434E-002   6.43517175785710     
   3.96161380683237        1.65535073840129        5.65385878411326     
   2.36219352789743        5.73288775250294        4.15411182983632     
   2.30637933616051        3.91044049833370        6.36787595939256     
  2.818565022077596E-002   5.62535303148823        5.67948458824321     
   5.80576725778649        6.29887873769937        4.10694293976333     
   5.67935314848388        3.90419337074159        5.68415334944517     
   4.02135977377668        6.21823394779935        6.34314641934901     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.269910556744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.125164715783989      -2.568728766491373E-002 -0.171023591004159     
 -0.184681289017012      -0.310919824524703      -0.109394243366183     
  3.731346490588705E-002  0.162455149238019       9.121513416890313E-002
  9.301570060552523E-002  0.238973648374676       0.121958525203100     
 -8.433871063560179E-003 -0.175018235770050      -0.189068583984888     
 -1.738560967554642E-002 -0.271203187308424      -0.106651258799322     
 -2.987740102290611E-002  1.043128705890156E-002  0.122802888341705     
 -6.627433975333595E-002  2.671775739856616E-002 -2.012249469959020E-002
 -0.129142244026699      -9.529467858918275E-002 -3.440159521282422E-002
 -7.663103804679770E-002  7.914750808267760E-003  0.180758796948407     
  5.968020046435218E-002  0.201326168672583       0.136549378779675     
 -0.112833561883716      -6.311142252585412E-002  0.146965758823160     
  0.244840617776121      -0.273849261399644      -2.243698168089741E-002
  0.152607086187581      -6.059006924076263E-002  5.006825649013209E-002
 -4.585193915223608E-002  0.112656995127055      -7.907839991936036E-002
 -0.194649064071619       7.657442557488345E-002 -0.216021812587409     
  0.132923735630260      -2.756392415915834E-002  0.174921421699393     
 -0.160814496166955      -0.345380809789209       0.281104692637561     
  3.603305732161963E-003  4.984472243362315E-002 -8.106418686007640E-002
 -0.147474757455339       0.262933725596469       0.207082912438871     
  3.833601179612545E-002  0.185751335959390       2.439334803442235E-002
  1.135840996338893E-002  6.936323321118205E-002 -0.112216146432965     
 -0.281972348834586       4.171875825370572E-002  0.408063527611437     
  7.982936328013462E-002  0.328380959886504      -0.203512680573131     
 -0.118602094193564       7.485440638045070E-002  7.736282528382532E-002
  0.249823738606038      -0.246471738314861      -0.150058218926295     
  3.054021554471350E-003 -4.670593464420874E-002 -1.918705288678646E-002
  0.217112384378652       0.102222025675829      -0.156429513981409     
 -8.737528320086023E-003  3.206519521154241E-002  1.299269179003474E-002
 -0.183986635550833       0.110749735251902      -8.742384824446606E-002
 -0.321213496020465       0.112652901217773       5.940772039736414E-002
  0.176954450400169      -0.326949822583169      -0.340468872660983     
  0.164781833813673       7.290704927703509E-002 -3.372816199960461E-002
  0.109981476186160       0.198940031261235       0.169841075736405     
  0.236363046583967      -0.173295957202330      -0.509206685028430     
 -2.100976676986155E-002 -0.242309287087840       4.541364002663578E-002
 -0.139495541509467      -2.183822212972340E-002 -3.046747491465863E-002
 -7.347660128138526E-002  0.228363725497187       7.912808646715745E-002
  4.587598637196789E-002 -8.585647079143896E-002  6.795503695203052E-002
  0.134351789353130       7.375694369268984E-002  0.212006907012014     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.7078646230150       -8.48050655428622       -2.49988217604053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.65382437992258        9.70082168093475        4.11017535878617     
**************************************************
     Configuration num.     20
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.205827888857187E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94692523655120       4.659822671341148E-002  4.228232013900560E-002
  5.019784977700519E-002   7.93627435730138      -2.690826178346176E-002
 -4.147146130222934E-002 -4.516956415568701E-002   7.98240625113552     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.157852833248990       0.181171235082243       4.966914176375042E-002
   4.19897249620196       0.176415614335551       7.232617900331377E-002
  0.235012378024154        4.07358710628938      -1.915465600293484E-003
   7.88760964734206        7.72400820334891        4.04396727821941     
   4.13668024140424        4.21945908054366       7.243419406156069E-002
   3.84922897166252        7.80952618458926        4.05888129378035     
   7.78901127790775        3.86386408949577        4.03584018148361     
   3.87848798387184        3.79296349347587        4.06362338075329     
   2.02956911055941        1.98202949255661        2.04190599519253     
   5.98843667510322        2.00119689208513        2.05414806580940     
   2.03477967262198        5.93061228295357        2.01584025437347     
   6.01207795314868        5.96202114228922        2.04852635775109     
   1.98108413029826        1.97817255994972        6.02750399414515     
   5.95320309262338        1.98288582639546        6.04848236673146     
   2.03039949656273        5.92779462199732        6.02524457609123     
   6.00480081861073        5.94032024748041        6.05612760620434     
   2.25842251465102        1.59509981732050       5.070865347859137E-002
   1.73004992936410        7.89338141134506        2.28920487312144     
  5.962009671074893E-002   2.24189505819558        1.70716662970883     
   5.56217739919718        2.20923189513895        7.95227136263760     
   6.32640766630910        7.95538562550397        1.73419173088342     
   3.97392232166555        1.68794259689579        2.39649312722053     
   1.66987818738419        6.14324421925781        7.87414826135075     
   2.34025268652373        3.98718816806660        1.73563146992219     
  7.848069547484320E-002   5.59733047384928        2.29406301944610     
   6.18120980049167        5.57608988405102        7.97816411563979     
   5.70731169727920        3.96297594120480        2.36446369193051     
   3.99443514862962        6.24794350346744        1.75116921741842     
   1.75829905453596        2.38476372907422        4.01050148995451     
   1.70343518011722       2.838162834162895E-002   5.68583932874912     
  2.669544489315703E-002   2.23165979531898        6.39439286315120     
   6.37213311281690        1.76638296412988        4.15965345324380     
   6.21913611967383       6.356977235203858E-002   6.44468608841541     
   3.95971263679208        1.63738072642106        5.63110951919376     
   2.36043112623955        5.73150759540574        4.16723664405948     
   2.31721450903997        3.91087198339191        6.38734852327513     
  2.230299694209269E-002   5.63145385576279        5.67329915337719     
   5.79665817157555        6.29480050295571        4.11427850404408     
   5.67112066502620        3.89791731540378        5.67118360740995     
   4.02410972341865        6.22426242263104        6.35857391855201     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.271658960301     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.994746797319495E-002 -2.769125760576313E-002 -9.090733029970485E-002
 -0.117696729510778      -0.387527293397300      -5.544801542085792E-002
  1.474343202878118E-003  0.196622840227125       0.201864192288381     
  6.951678090018461E-002  0.241583089885204       3.632067744272560E-002
  3.309518868308221E-002 -0.110697647460797      -0.111192430129652     
 -2.784693765360897E-002 -0.322551058404141      -0.211836771751957     
 -9.156835040364200E-002  3.132265483978979E-003  4.880407260146149E-002
 -6.363407178859382E-002 -5.988300514689283E-003 -0.105122679195131     
 -0.192099588987731      -0.139156981792454      -7.390674088874062E-003
  3.354723006723103E-002 -5.804956019586506E-002  0.191360943201885     
  6.732258949480012E-002  0.243156296266201       0.107020139205055     
 -5.733945657374349E-002  7.138530508704378E-003  5.731191059811153E-002
  0.224200411629417      -0.321106270503324      -5.053127251977290E-002
  0.146922938819757      -7.420013713901195E-002 -1.833192181502798E-002
 -7.899093937944611E-002  0.157375949403605      -5.285759363761505E-002
 -0.221260754278513       0.118988112949832      -0.199291534345445     
  9.638581368530980E-002  8.024090709274345E-002  0.130121256080318     
 -0.102562380903242      -0.280019482705039       0.310332819647851     
  9.021001336624699E-003  0.147168181476355      -0.118716571310031     
 -0.171000514513304       0.211054898928664       0.129009846897076     
 -3.923842771097861E-002  0.122020885274930       1.024880871338467E-002
  2.616155756524961E-002  2.892408491657106E-002 -0.114053154070971     
 -0.299191555386307       6.083503903849110E-003  0.586255633647344     
  4.476222031736848E-002  0.276165653986357      -0.240001652130879     
 -0.131781869422624       7.638925236941017E-002  7.040945465054654E-002
  0.272018948475545      -0.242196371550928      -9.312927675066847E-002
 -2.474916888550809E-002  2.317852788565286E-002  1.513919486893484E-002
  0.198244395502951       6.112087377201956E-002 -0.126437935558468     
  3.152239926880489E-002  4.873710951337788E-003  5.398704603252980E-002
 -0.163266588977504       0.123136249350786      -4.242222035049033E-002
 -0.226708682499054       9.380707488592549E-002 -4.531590260742467E-002
  0.189881973385796      -0.299373497933460      -0.218567908845608     
  0.124867662539737       4.053467052267171E-002 -8.286133303529292E-002
  8.241144033252924E-002  0.356180035912464       0.352767858134364     
  0.267502709066960      -0.206369843619790      -0.622726463774377     
 -8.130560938314789E-002 -0.293515149826830      -6.017131197567432E-002
 -9.920873779471499E-002 -7.679408241087000E-002  2.563806703861892E-003
 -6.231724159745523E-002  0.228411170505546       7.588425055515850E-002
  8.550648321108947E-002 -6.318269762488471E-002  0.153510138301667     
  0.138912327858951       5.020223227915852E-002  0.136991435134026     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5024220958265       -6.36137835179855       0.438080735762740     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.15089688566150        9.63148671642448        4.00965764157514     
**************************************************
     Configuration num.     21
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.205827888857187E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94497940476591       4.772926151685426E-002  4.787585066110781E-002
  5.017154486780338E-002   7.93596123646653      -2.219286695301465E-002
 -4.145322474095699E-002 -4.514970139950141E-002   7.97889608688889     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.160465123917799       0.180812903685276       4.791286353311994E-002
   4.19680770206246       0.179429802420378       7.348483187823721E-002
  0.235249752900372        4.07325273224759      -1.521224698359525E-003
   7.88549365037091        7.72576900071978        4.05499688366912     
   4.13598470126348        4.21785395891473       7.674816631766658E-002
   3.84921824013056        7.80946560977904        4.06585806049420     
   7.78905687273709        3.86571057450537        4.04363091033514     
   3.87678287291983        3.79494928617257        4.06957729347296     
   2.02973159532050        1.98215144103987        2.04312494535027     
   5.98140181886795        2.00324156596480        2.05885259424615     
   2.03528126558289        5.93005470822599        2.02173510592132     
   6.00720621484223        5.95780593642723        2.06164070907004     
   1.98231000948655        1.97812516282358        6.02892517662444     
   5.95297035950051        1.98224819313157        6.05192148898114     
   2.03194091180925        5.92833788408580        6.02610544551925     
   6.00361091642093        5.93811160568120        6.06015457477131     
   2.27197674149818        1.57634875045372       6.135502957447712E-002
   1.72093451830259        7.88067373301636        2.29669618522460     
  6.602144823801169E-002   2.23200398667217        1.70410398008232     
   5.55917408634237        2.22320837348308        7.96085654378354     
   6.33094865917212        7.96393676094205        1.74871862937777     
   3.96712845283561        1.69732943567838        2.40100250278971     
   1.66824419333215        6.14905683651572        7.86234115494226     
   2.34584937065010        3.99639023537346        1.74278073223410     
  7.592404002363000E-002   5.59341325231940        2.29404508482656     
   6.18228914498601        5.56775744441440        7.97805193124394     
   5.70914041880774        3.95317915304593        2.36599977911016     
   3.99901959478212        6.25564557955656        1.75111154504386     
   1.74839934811716        2.39242917314973        4.00820765040181     
   1.69460500389390       2.957645432628487E-002   5.67415350042822     
  2.452505955469102E-002   2.24154479408302        6.41282023324836     
   6.37469231604800        1.75757886608935        4.15059244149136     
   6.22672017497955       7.085270920684779E-002   6.45210152139400     
   3.95766803514755        1.62145038037331        5.61092813035821     
   2.36105758986734        5.72774575613084        4.17763106536200     
   2.32762305681485        3.90750141527763        6.40457300725915     
  1.539664080440896E-002   5.63680752655393        5.66865193661120     
   5.78474772302395        6.29489420856727        4.11948484352894     
   5.66440149845030        3.88909137190193        5.66073456787773     
   4.02792784707439        6.23154308024588        6.37532783365900     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.258173837756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.551029774982446E-002 -2.739041323997524E-002 -6.927899612036353E-003
 -2.375229874858827E-002 -0.446716757095089       9.683446244188782E-003
 -2.911984159728098E-002  0.239412887692036       0.315824010220655     
  3.008270410804535E-002  0.244381376769922      -5.536782549563241E-002
  7.507379503125285E-002 -5.559759527556617E-002 -3.112896964674053E-002
 -3.834044365265328E-002 -0.365341538399774      -0.329923682221874     
 -0.149077057144891      -1.368115462769094E-002 -2.374123438897332E-002
 -6.596918214377702E-002 -5.055151495008142E-002 -0.191269282099414     
 -0.226818639059911      -0.154056310007952       2.402402201878548E-002
  0.140740965525858      -0.125220167643747       0.187380663517480     
  6.168349256746205E-002  0.267031980890539       7.046577655503543E-002
 -1.965325650290708E-004  8.322958725239424E-002 -5.005356809106417E-002
  0.194848340718208      -0.357457439888653      -6.480114395740387E-002
  0.148203495259064      -8.444297538434559E-002 -8.180343225620818E-002
 -9.563036509615849E-002  0.171737215700069      -2.118969064612794E-002
 -0.261585394668422       0.155808902897072      -0.174482315143816     
  2.163563247745370E-002  0.180434246014639       8.812673486918139E-002
 -3.547586837652365E-002 -0.206717723620875       0.310202055553251     
 -8.034636565253973E-003  0.214211909507818      -0.139244832834646     
 -0.177591241216442       0.131503506318342       4.345257125643826E-002
 -9.828089496910881E-002  6.135360702495719E-002 -2.721621207691609E-002
  4.123137077365479E-002 -1.484540123605168E-002 -9.286240448706126E-002
 -0.301424271211665      -1.060948763404858E-002  0.754415534029560     
  1.497171570746750E-002  0.217731248950281      -0.256875480573620     
 -0.137343429924296       6.711392869211895E-002  8.346408996684460E-002
  0.279501638919202      -0.212194010184016      -3.679524935304081E-002
 -4.626623546614925E-002  9.865055653689564E-002  6.680021239066700E-002
  0.152238679751588       1.945155467665919E-002 -8.952121151696160E-002
  7.624062641113756E-002 -2.970116602476796E-002  5.566660573577888E-002
 -0.125385263884131       0.155265344580311       2.240391468795827E-002
 -0.126821742665426       2.637671782963236E-002 -0.174350349369421     
  0.186428012523233      -0.239562159030991      -6.655949555168517E-002
  8.159334495841515E-002  2.625561486022204E-002 -0.120251204901394     
  6.424488997916178E-002  0.502495980151451       0.524791905097630     
  0.283120298874581      -0.232676377095075      -0.716485907049165     
 -0.137419971938296      -0.298281508938402      -0.167716687961103     
 -5.159712796278906E-002 -0.133559359126190       1.254106845533657E-002
 -3.588247179014734E-002  0.189330127277960       9.442554245810493E-002
  0.117218120178783      -2.324967226510208E-002  0.211548089885712     
  0.131252628484738       1.003807679073358E-002  4.378728178693822E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4833757911971       -3.15129934018380        3.33057584958351     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.60882349818087        9.47520776061402        3.86691127340088     
**************************************************
     Configuration num.     22
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.244811810196123E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94273740398400       4.884263052636184E-002  5.295670165207338E-002
  5.014488220793002E-002   7.93576662952879      -1.726325448270927E-002
 -4.143379997854300E-002 -4.512854448762620E-002   7.97515721827755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.163164881758214       0.180818462593486       4.595004273473036E-002
   4.19463616084724       0.180979141702285       7.419098439306963E-002
  0.235878318670163        4.07296062717641      -4.237914798364039E-004
   7.88336114229993        7.72781794476207        4.06633540240848     
   4.13512643695936        4.21620007396568       8.147279436997146E-002
   3.84927655411610        7.80901692731751        4.07197296604939     
   7.78898638307063        3.86712166561021        4.05133675527064     
   3.87443775880224        3.79685410684322        4.07521127215312     
   2.02854010171307        1.98139680896448        2.04390292321471     
   5.97496237441019        2.00497263575253        2.06390971680735     
   2.03613559676112        5.93122383277966        2.02810798791272     
   6.00247658050644        5.95395147095832        2.07434347842614     
   1.98342536117813        1.97709972781215        6.02929229107971     
   5.95236161573486        1.98005736385534        6.05546942457178     
   2.03263493982644        5.92972411877773        6.02717282598267     
   6.00102327934781        5.93635463338607        6.06374017210921     
   2.28632573775355        1.55841921709926       7.478449269997416E-002
   1.71179720154195        7.86557407308496        2.30880412773699     
  7.360260328768863E-002   2.22597178002283        1.69907109578530     
   5.55391121439754        2.23801456381930        7.96803540021211     
   6.28319019623653       3.948444478891940E-002   1.77909876851081     
   3.96142709762994        1.70600537018109        2.40443637012110     
   1.66353648775958        6.15448296058174        7.85501156311170     
   2.35084110621956        4.00906038489889        1.74500882754917     
  7.104012863574617E-002   5.59090614700758        2.29404892501210     
   6.18654295567997        5.55706392700741        7.97815043607395     
   5.71137710537134        3.94473101680756        2.36706934168425     
   4.00791325464537        6.26321218546853        1.75009393791787     
   1.73809754186746        2.40052019785431        4.00578898520982     
   1.68347001094796       2.942278849366558E-002   5.66220901940984     
  2.213459104440457E-002   2.25317565920269        6.42957316053526     
   6.38010408771158        1.74665580403699        4.13995450663914     
   6.23659038428959       7.863673960021092E-002   6.45784168277692     
   3.95653468485987        1.61110018226612        5.59754472076443     
   2.36454204957151        5.72028335224922        4.18339941415821     
   2.33908375828734        3.90051303377955        6.42012811632439     
  7.217793878955242E-003   5.64094648504279        5.66554414032396     
   5.77228842260414        6.29860392673831        4.12298839816400     
   5.65829624449772        3.88006384175873        5.65287815746249     
   4.03382677638192        6.24133394314153        6.39362728853358     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.241022983566     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.083572364229959E-002 -1.005975764704842E-002  7.423771635113292E-002
  6.251764263395185E-002 -0.469127716033567       8.130477228231113E-002
 -2.888857514287990E-002  0.275062960417044       0.419810762849562     
  1.012680502367241E-002  0.230600915018368      -0.145592484882910     
  8.490604799517626E-002 -1.198702316491402E-002  3.546896952101811E-002
 -7.297438227299723E-002 -0.360555223470181      -0.430599689553581     
 -0.181127452675635      -2.116847605104072E-002 -8.170842393829968E-002
 -8.967789012076584E-002 -0.119160210971109      -0.256585664538993     
 -0.230195937755793      -0.135139007537078       5.876501414929162E-002
  0.231207253612146      -0.160048063255045       0.175233591515872     
  4.376871945613625E-002  0.256637532594751       2.656868350126336E-002
  6.090407863361470E-002  0.157739473516133      -0.157163112437412     
  0.161609113717487      -0.374815563477113      -5.845327597910538E-002
  0.153282287219097      -4.453571514710208E-002 -0.142954245699056     
 -0.105793796263693       0.153150494828846       9.737297131079615E-003
 -0.267552287324028       0.178250209878993      -0.133762263755943     
 -7.387043007371158E-002  0.260494358171554       0.120425064898998     
  2.683620468676598E-002 -0.172868392204219       0.305313817533755     
 -5.853979889324314E-002  0.254725827941228      -0.155673739272622     
 -0.153006242252617       3.103981880354756E-002  8.833787061494455E-002
 -0.139219197176533       8.871853004292585E-002 -7.272771506176447E-002
  6.065308159209664E-002 -6.180946572661670E-002 -3.769395169541851E-002
 -0.271065347675393      -2.000641044107723E-002  0.861755927339303     
 -1.810568806482074E-003  0.199818075658968      -0.256046657001821     
 -0.141900584385204       5.935486903320314E-002  0.110120853062817     
  0.259317445051077      -0.148395452568941       2.003417196856250E-002
 -5.897097911833513E-002  4.188649735510098E-002  0.111888218261283     
  8.461340450927250E-002 -1.748863992062281E-002 -4.300051404602580E-002
  0.131970251499490      -7.081357633912456E-002 -5.401002091595187E-002
 -6.325003215204207E-002  0.173068365783803       9.133818483254472E-002
 -2.127495298030153E-003 -5.725932414466230E-002 -0.299026765099949     
  0.148577567200590      -0.152552756088438      -1.698969262538613E-002
  2.712296042621404E-002  8.544650962723494E-003 -0.155584519502697     
  1.127593535419430E-002  0.578101322798560       0.628550358132800     
  0.278299838789906      -0.230243632807872      -0.743576427911655     
 -0.193543850226578      -0.228770981479981      -0.272745664405287     
  3.561613077399531E-003 -0.184313866765332       5.871427513734492E-003
 -1.346532825708794E-002  0.124716185378194       0.115425144856220     
  0.145750669537598       9.971327582427329E-003  0.244522923017093     
  9.465141558635803E-002 -4.264859484493744E-002 -6.631891235291443E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.74822878860422      -1.854120532482972E-003   4.28776827619998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.40486562227705        8.58071893510200        3.61519399198587     
**************************************************
     Configuration num.     23
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.244811810196123E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94057495873319       4.937178306437293E-002  5.889436370862421E-002
  5.010944607505376E-002   7.93550859021266      -1.071079164558488E-002
 -4.141468005293055E-002 -4.510771959553452E-002   7.97147702450199     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.166091263327817       0.180983331422610       4.380913692281700E-002
   4.19205205378312       0.181692802896653       7.518520381672092E-002
  0.236827465228969        4.07264121009656       1.985505981628494E-003
   7.88110133712881        7.72929958654824        4.08010877204275     
   4.13469450738905        4.21420084210457       8.731445852827824E-002
   3.84931290438406        7.80771765005037        4.07970651880984     
   7.78935388856445        3.86803417225672        4.06047622760826     
   3.87220224909303        3.79829054095830        4.08136235065817     
   2.02600906768516        1.98026010630080        2.04561857907410     
   5.97012501858572        2.00540535804491        2.07031275506143     
   2.03643539342893        5.93361362044625        2.03573796660656     
   5.99816352303345        5.95078939891867        2.08856494051763     
   1.98559706366999        1.97466036559757        6.03010429012333     
   5.95129206422425        1.97690192194590        6.06043991762867     
   2.03249216818362        5.93215187444777        6.03028762537030     
   5.99797381483088        5.93480784970972        6.06815244106851     
   2.30165519070210        1.54521142752982       9.041397078976134E-002
   1.70421617247612        7.84718724722124        2.32685128075834     
  8.035990704460215E-002   2.22264146374925        1.68924183582633     
   5.54656545763314        2.25371002243145        7.97608665517118     
   6.28242824110203       5.358183976844768E-002   1.78496510795131     
   3.95443471646366        1.71328402121152        2.40910753670443     
   1.65377834646778        6.15994816832200        7.85777871811034     
   2.35462683912462        4.02466165081964        1.74322596632011     
  6.295103142930196E-002   5.58768408614929        2.29696496207988     
   6.19390481880518        5.54456858223480        7.98272551490661     
   5.71166132500821        3.93549076686638        2.37122365677295     
   4.01978675436415        6.27199629688879        1.75055987469252     
   1.72742267896394        2.40777581533857        4.00574752842634     
   1.67187769367228       3.095795806955989E-002   5.65071408371542     
  2.104258661434410E-002   2.26245025758978        6.44350100046525     
   6.38970561176798        1.73259816711231        4.13066442971332     
   6.24588548595922       8.566240347044415E-002   6.46379071082216     
   3.95490027691491        1.60668846023949        5.59383711136995     
   2.37316067946730        5.71013526739445        4.18646032805955     
   2.35062448909914        3.89075675678655        6.43312632386967     
   7.93740483307471        5.69151910170608        5.72107128913025     
   5.75939768809569        6.30701842245098        4.12947559927302     
   5.65217240250816        3.86967225454571        5.64991316028365     
   4.04107320684223        6.24989147471080        6.41337567478708     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.239117840676     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.063733269370690E-002  2.731838043302624E-002  0.137981741912862     
  0.162688955869763      -0.458667900485269       0.150563374871563     
 -2.432414737599817E-002  0.294339508512745       0.495888028412508     
 -1.663330071156274E-002  0.218714835099737      -0.216361771308861     
  0.101399560113505       1.513937329468869E-002  8.579007274563669E-002
 -0.108494845746843      -0.311232753783666      -0.496060676037401     
 -0.215538125454137      -4.892524269817520E-002 -0.118599745276648     
 -0.107413729229184      -0.199314445418696      -0.301793704077337     
 -0.205513320663145      -0.101997844878650       9.017141760209223E-002
  0.289806394115124      -0.170555820758516       0.147767866589116     
  3.520392777119728E-002  0.206576433425723      -1.515165912688500E-002
  0.116282362663420       0.218057628746646      -0.261410895837815     
  0.117595076432202      -0.356922808025427      -3.769885995145902E-002
  0.167583438068260       6.170128950582743E-003 -0.188360613181706     
 -0.106420578855982       0.101548339970255       5.013530419289916E-002
 -0.264747482534638       0.179936407539236      -4.738704508535872E-002
 -0.186001392587585       0.308560436294454       0.129667060458912     
  8.189166112086230E-002 -8.541320013350194E-002  0.281330822457713     
 -8.566729080243690E-002  0.265841650840725      -0.140061064052911     
 -0.102332112968105      -9.191463293437936E-002  0.210619430308676     
 -0.166605211800846       0.134808744368799      -0.106826552822626     
  7.921363804657432E-002 -0.101639698802555       2.406006376115611E-002
 -0.198097036409888      -3.425980907461421E-002  0.817983334587196     
 -2.823857609103348E-002  0.153968199442950      -0.218816361342064     
 -0.156436242328360       6.700671430234385E-002  0.138311750627196     
  0.214114595102648      -5.976772175326880E-002  4.830757780546049E-002
 -6.002003007832823E-002 -5.777243674920199E-002  0.159426776667680     
  2.434229596261072E-002 -5.634207749094394E-002  1.569027600011101E-002
  0.183982465359465      -0.100183588542094      -0.177203492796709     
  1.499490251901943E-002  0.158023631498215       0.167806065692753     
  0.124071540642147      -0.130651429641625      -0.394306871723960     
  7.168785751515160E-002 -4.134101865204556E-002 -4.611154181063522E-002
 -2.549682365340854E-002  4.834592113762997E-003 -0.178612684813649     
 -4.940144076935596E-002  0.572152684594228       0.652680589960018     
  0.233562637517803      -0.189483663381329      -0.680886266450823     
 -0.255359670019554      -0.121747376484724      -0.356051285809868     
  8.459511120382661E-002 -0.210882857412641       1.630512743070810E-003
  1.093463822731592E-002  3.782202174522934E-002  0.100590613113077     
  0.177975104565319       4.060116776647797E-002  0.247924988524840     
  3.556331184596733E-002 -9.159926818859963E-002 -0.168510670660550     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.09791224740576        4.66004910349249        5.23073858130415     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.43020483007397        7.57088965874245        3.32837975022270     
**************************************************
     Configuration num.     24
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.244811810196123E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93861519136180       5.061387223377310E-002  6.490701877825458E-002
  5.006995231447106E-002   7.93526199266200      -3.357928519383657E-003
 -4.139829245021647E-002 -4.508987067367113E-002   7.96832274687915     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.168790178725561       0.181528575775091       4.176080966243083E-002
   4.19003630501836       0.181785664030140       7.646133771133488E-002
  0.237307149833410        4.07293621261079       5.012166460984908E-003
   7.87901295289264        7.73129735823918        4.09527741731470     
   4.13454390452493        4.21247440887905       9.412005545662197E-002
   3.84918586702098        7.80623085356870        4.08819646907919     
   7.78925279368451        3.86960057911490        4.06969095781783     
   3.86977586340247        3.79996112706310        4.08751691975873     
   2.02186232485151        1.97806839206392        2.04793565154960     
   5.96825042729803        2.00560780811805        2.07699037509906     
   2.03695604232059        5.93754133439292        2.04308447940304     
   5.99449499839090        5.94909188007149        2.10248194131987     
   1.98800907520031        1.97128326896513        6.03105281851410     
   5.95163505975045        1.97453870069065        6.06518444069761     
   2.03112610934366        5.93492028015913        6.03479592829599     
   5.99456280158682        5.93511997046768        6.07282844816945     
   2.31496150084022        1.53617081295506       0.106273366776209     
   1.69788120611016        7.82810445628339        2.34989521095693     
  8.735783308937459E-002   2.22485727325234        1.67641231850168     
   5.53569363072397        2.26940818413460        7.98489554489593     
   6.27808975007482       7.034891744451467E-002   1.78705610507220     
   3.94570480091554        1.71837302014157        2.41452415634983     
   1.64208853505960        6.16388914439860        7.87078169361539     
   2.35853233463808        4.04338504307096        1.73673562802818     
  5.121015225104161E-002   5.58552073951791        2.30339233907487     
   6.20413260408099        5.53072284831377        7.98908152407273     
   5.70967014771576        3.92533753149541        2.37974333148716     
   4.03281989950780        6.28129585947965        1.75169590235188     
   1.71855133989392        2.41389527820069        4.00744912737710     
   1.66010236773314       3.618540585375155E-002   5.63998064278203     
  2.244615121556913E-002   2.26984749433225        6.45314678407291     
   6.40226861363968        1.71800753183161        4.12416597196960     
   6.25630796206985       9.280461770666212E-002   6.47057869239720     
   3.95224979483668        1.60789996938908        5.59987096431735     
   2.38572013407650        5.69787525952140        4.18665957196338     
   2.36039231683852        3.87708731567617        6.44275127789968     
   7.92277024980705        5.69031354169765        5.72358302915885     
   5.74663392380618        6.31901630935437        4.13764902716823     
   5.64754060845885        3.85933918551771        5.65212442949422     
   4.05207673861627        6.25857245728527        6.43283416222354     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.244666382889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.257989250899887E-002  8.702721263571983E-002  0.184323201446523     
  0.287407592663764      -0.375746697844819       0.198346701313458     
 -4.166870410165419E-003  0.278012375932747       0.534092143360202     
 -6.639303056989436E-002  0.219565931207404      -0.256206476485859     
  0.130668719932750       5.648543090877750E-004  9.290127727711926E-002
 -0.142755112465042      -0.193278024559175      -0.516791413524750     
 -0.271720653984785      -0.110589589422837      -0.122449065310871     
 -7.733424053727905E-002 -0.310831124594735      -0.320850088046705     
 -0.145716348928551      -4.136035049875715E-002  0.119337481433470     
  0.292899756182559      -0.160885359334629       0.106032874637606     
  1.567058851651551E-002  0.116574485279618      -4.373142485810702E-002
  0.161490180778530       0.259870695266232      -0.354282181464365     
  7.338707200409779E-002 -0.308878637481224      -3.583719612738824E-003
  0.168431111616627       5.645879645374555E-002 -0.187826483554096     
 -9.411513241491137E-002  2.889400220471696E-002  0.105589462549041     
 -0.241849116989413       0.156782983672672       5.999303678525084E-002
 -0.303688151881059       0.321522619490179       6.837670437207717E-002
  0.142955223397002       5.613700250417326E-002  0.229490450892369     
 -0.121504087152811       0.238990975357677      -8.972745289396747E-002
 -2.919456283060423E-002 -0.219222069247579       0.225718078977753     
 -0.152794426448373       7.463973498128815E-002 -0.142398114169286     
  0.115960278453531      -0.135906143040949       8.249216358857522E-002
 -9.111784760877360E-002 -4.879788236598230E-002  0.637978582763855     
 -8.212075023378476E-002  5.504035516913102E-002 -0.134319037088032     
 -0.213564856730291       9.194294961638610E-002  0.148121240343488     
  0.139025874719736       5.863888762260511E-002  0.145223256309133     
 -6.345270651207746E-002 -4.462544149825882E-002  0.215436466325554     
  4.364170196878575E-002 -0.100908355227293       9.596697951285138E-002
  0.225568846477714      -0.119493444924687      -0.251311956598467     
  0.109956911656687       0.118087342914418       0.251427574047130     
  0.187358815488824      -0.199268457839772      -0.466231268109450     
 -1.668043559693541E-002  7.148199125722508E-002  1.710474549928980E-003
 -6.860091761440107E-002  2.296713330452056E-002 -0.189791976779765     
 -6.289504690047809E-002  0.487771748182303       0.600212574299344     
  0.142942025481161      -9.801148075375908E-002 -0.554363458000908     
 -0.311820448097182       4.995482505129048E-003 -0.411021094126776     
  0.187899061714666      -0.209305351060919       6.812258005832927E-003
  3.966143748155233E-002 -6.053017853138252E-002 -1.297340327112034E-002
  0.194501203025894       6.233810466283779E-002  0.208961889524333     
 -6.515858193838681E-002 -0.139811538128943      -0.265716434729912     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.735588183059200        11.2193784181650        5.66988302912182     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.09083903492050        6.32969279329294        2.96577694784879     
**************************************************
     Configuration num.     25
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.244811810196123E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93636281485824       5.188073890217776E-002  7.035010910553187E-002
  5.002794837172477E-002   7.93494932829164       4.400669739792633E-003
 -4.138346426857593E-002 -4.507372022995478E-002   7.96546862585039     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.171622673801008       0.181615072869936       4.004505207647339E-002
   4.18821917753445       0.181174638078194       7.725331392103878E-002
  0.238216691189173        4.07346993346973       8.918659278396341E-003
   7.87659364992405        7.73307978240085        4.11030106874648     
   4.13440462876615        4.21039725706293       0.101273944699682     
   3.84825186470151        7.80372127026159        4.09550362072356     
   7.78818877510495        3.87075749216650        4.07866462772958     
   3.86707300061083        3.80090991205830        4.09353461881053     
   2.01788615229261        1.97551175016695        2.05058216949873     
   5.96807545725180        2.00537301751460        2.08372088787372     
   2.03666033662562        5.94135783637542        2.05082727093847     
   5.99112859281533        5.94837518008876        2.11432069575971     
   1.98964429320213        1.96780134054809        6.03317121137810     
   5.95246686717530        1.97267591135828        6.06935894906442     
   2.02950095529220        5.93718255206391        6.03938816781868     
   5.98919375640389        5.93683254107035        6.07789773703923     
   2.32369120083895        1.53085946060950       0.118627944365906     
   1.69195513220547        7.80922206606518        2.37706081439391     
  9.457972703706680E-002   2.23263368668415        1.66113449244783     
   5.51998810683818        2.28159147837389        7.99467997515997     
   6.27257602079973       8.665155351302067E-002   1.78462526773741     
   3.93398337536659        1.71869768235491        2.42377532387987     
   1.63134761580226        6.16627267239985        7.89089291884674     
   2.36074266955550        4.06347938644372        1.72532989616268     
  3.617807707127345E-002   5.58427585080060        2.31308757864770     
   6.21532310324283        5.51485741878809        7.99756551152307     
   5.70556202013038        3.91625282194737        2.39254112981239     
   4.04766923439259        6.29104046744141        1.75447950407955     
   1.71179959245403        2.41880260644488        4.00858298456594     
   1.64966840220201       4.501429475336405E-002   5.63149110601642     
  2.698431897940124E-002   2.27553572393790        6.45728584256877     
   6.41677856347883        1.70432091096274        4.12071354374176     
   6.26581318679757       0.100100419058372        6.47718396462310     
   3.94879315673863        1.61363028227727        5.61427884075275     
   2.40185405850978        5.68650273891965        4.18272804878314     
   2.36768695395383        3.86042035497178        6.44749425045746     
   7.90679789795863        5.68234742475829        5.72228114620326     
   5.73373853471310        6.33122996957622        4.14472448351554     
   5.64439590375561        3.84927074551750        5.65860976724733     
   4.06518556156436        6.26738421648038        6.44921461787826     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.244950170330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.119312513222114       0.176133237743145       0.205063233501132     
  0.394003004650888      -0.262205289888990       0.229826581084301     
  7.606985297190740E-003  0.232475082048274       0.525659440280643     
 -0.137481854161430       0.195557671259560      -0.259150845412727     
  0.171488306276496      -1.077120051238621E-002  5.554558116378672E-002
 -0.152599898187853      -2.916598338971158E-002 -0.481228363571678     
 -0.329477374756462      -0.176843960138557      -0.109867305058511     
 -1.351285188002149E-002 -0.447683051764706      -0.297840546589463     
 -9.809780635406827E-002  2.615182956499295E-002  0.137266526692791     
  0.251095307131441      -0.126275511137186       6.262904337047981E-002
  2.539694925720643E-003  2.145120024933302E-002 -7.155129621975438E-002
  0.200644647512666       0.276143345551559      -0.410757823316956     
  4.862875624556402E-002 -0.248512184865138       7.936028218992849E-003
  0.152792160252194       0.111996482549291      -0.150153310248909     
 -7.985950399252711E-002 -4.460376875746715E-002  0.157313825292930     
 -0.169972599684084       0.103332914991268       0.147130492259079     
 -0.388983770993974       0.304781834401054       5.727346645813358E-002
  0.207319535747500       0.171155630340817       0.142464577209707     
 -0.145268397807385       0.171418119873607      -1.753607525690251E-002
  7.006971648197731E-002 -0.328655417023065       0.245318962476022     
 -0.120060595873040      -2.458999454317630E-002 -0.155675724134460     
  0.170285567470959      -0.145162676212261       0.116041421097431     
  3.207497469327308E-002 -6.534507578060840E-002  0.441427298091334     
 -0.139746716345784      -2.153149508398566E-002 -1.392216187348219E-002
 -0.223463464330857       0.118896859736095       0.145178899917162     
  4.916040245370489E-002  0.182027072889770       0.186041782812637     
 -6.195695191687584E-002  3.089893697624256E-004  0.239725473009839     
  2.787551503581693E-002 -0.143794514780716       0.159576792536301     
  0.258300146461693      -0.133482415424257      -0.323782471161054     
  0.190975207740440       2.457217267916821E-003  0.326936125070392     
  0.217736971971996      -0.248593039751316      -0.493372206607761     
 -0.120039903850650       0.177962769272958       3.228249715462980E-003
 -8.890996750033552E-002  2.956030986569681E-002 -0.185544088061543     
 -8.305974225083479E-002  0.340866485215703       0.476242391602927     
  8.316869419890065E-003  1.762997709938017E-002 -0.442537917766925     
 -0.341659367508202       0.191322928312813      -0.429771949550301     
  0.308850204608473      -0.151860862345841       4.633330932772366E-002
  6.413917866886439E-002 -0.136787613051359      -8.282347755434888E-002
  0.185921565889369       7.984398003224345E-002  0.141377604802011     
 -0.207952108332047      -0.191062454921893      -0.335080541519125     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.70718985571083        18.0872145330876        5.63634713926788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.795011658140175        5.14993689681894        2.20657741782186     
**************************************************
     Configuration num.     26
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.244811810196123E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93346787035915       5.408778864333316E-002  7.564438459858050E-002
  4.998636577829480E-002   7.93476991979740       1.224050935840418E-002
 -4.136702127572842E-002 -4.505581097870028E-002   7.96230368676344     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.173996631224603       0.181741093581821       3.809301535682977E-002
   4.18699883829524       0.180662609858978       7.868037720059348E-002
  0.239268318420509        4.07499007825015       1.392205230064811E-002
   7.87308228882344        7.73557298796884        4.12441353182585     
   4.13415318932321        4.20922295290228       0.108443609826018     
   3.84648362929207        7.80152217326101        4.10198507199223     
   7.78664944782428        3.87280515475473        4.08689197075899     
   3.86388619532916        3.80170599307076        4.09877392957039     
   2.01415885177986        1.97341873120372        2.05421518519326     
   5.96927859637010        2.00494114771510        2.08996478837930     
   2.03600078626937        5.94520727157704        2.05812740984347     
   5.98758058935059        5.94913775623231        2.12383415823170     
   1.99068446307104        1.96311912481437        6.03556428281850     
   5.95334388809517        1.97234924968529        6.07258784399404     
   2.02731793600633        5.93902376703710        6.04400322938532     
   5.98224195537486        5.93934453449022        6.08314136548513     
   2.32742244222872        1.52950665833431       0.127425008341677     
   1.68720299927700        7.79188821313487        2.40873733488878     
  0.102361580702159        2.24502916873238        1.64304522103043     
   5.50092669337788        2.28987047724784        8.00510225791947     
   6.26389993232155       0.103394994185449        1.77683026917846     
   3.92056682412987        1.71657521117604        2.43492846002757     
   1.61971920019110        6.16856457221955        7.91177587103861     
   2.35952979248057        4.08552915594584        1.70979637376591     
   7.95089856488878        5.63547063931233        2.40138268931417     
   6.22624967340506        5.50084560347118        8.00959049813138     
   5.69850075958723        3.90923552785722        2.41052822531017     
   4.06456678106255        6.30090511847237        1.75910147272404     
   1.70687824107679        2.42172367364122        4.00830123805183     
   1.64061696054551       5.650282845372862E-002   5.62656038651409     
  3.384081935855669E-002   2.27939379898366        6.45698841118880     
   6.43079555288192        1.69417952873629        4.11998296267933     
   6.27357001940070       0.105294959684717        6.48314730740789     
   3.94414034666056        1.62217485932513        5.63525590941188     
   2.41846607811999        5.67678437851052        4.17810574574473     
   2.37123175663734        3.84374738948947        6.44685037901810     
   7.88941263874198        5.67057764770060        5.72000026089405     
   5.72108986387050        6.34372133979031        4.15221844578259     
   5.64226762074737        3.84169104700047        5.66690320070489     
   4.08140587343060        6.27473483149085        6.46237157036430     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.220987795510     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.183364655830469       0.271692723698213       0.226340987087901     
  0.464270527161943      -0.134755820352128       0.262737015069912     
  3.480064678369728E-002  0.172815985958328       0.490650164719341     
 -0.205198655905965       0.144740851786458      -0.244654558343711     
  0.197790331516251      -2.341235333648009E-002  1.290076930142624E-002
 -0.159216076685953       0.132140135411068      -0.434973533479214     
 -0.386521333917657      -0.236315077777119      -0.102021766681160     
  5.332833647107463E-002 -0.575448524064885      -0.268498266872810     
 -7.351812419177801E-002  8.273316726821524E-002  0.118854222757528     
  0.173561337079151      -4.000066982896246E-002  3.424198393559533E-002
 -1.593972792788026E-002 -5.723430335723633E-002 -8.547079361564228E-002
  0.237959751315888       0.267698032553624      -0.415796383439538     
  2.977232114462085E-002 -0.148976901863460       1.519581248654412E-002
  0.131321985062720       0.146409023602289      -8.254864132537944E-002
 -6.653683738057260E-002 -0.107453664384794       0.185460201117135     
 -4.007413530983696E-002  3.594941854308636E-002  0.216429462277823     
 -0.431237940181822       0.264809499210348       7.841617164654298E-002
  0.261701791607288       0.284396648436130       2.502013406974328E-002
 -0.170514567455007       6.788816862108756E-002  8.681272739788860E-002
  0.189366846723890      -0.412860397376104       0.245758227769882     
 -5.863736044426199E-002 -0.155142699437087      -0.137378531721051     
  0.228970229535189      -0.141301512863743       0.132511451527186     
  0.163319298236153      -7.507132602890684E-002  0.286339604073224     
 -0.171733910155569      -0.125382617720564       0.118943550197408     
 -0.143364100610443       0.162716242070012       0.126768766696869     
 -5.902350660030175E-002  0.300727209724592       0.151494206256106     
 -5.273310838234135E-002  4.567783675016401E-002  0.223649060225742     
 -7.276320201066841E-002 -0.179761473071138       0.196454854923378     
  0.286623411150042      -0.145870805042159      -0.367526140375218     
  0.258492272505504      -0.191812495932115       0.379914374514278     
  0.197357863157272      -0.287531522546933      -0.494432368520763     
 -0.228420272364810       0.265929853096241      -2.017222912767461E-002
 -0.109258548420894       4.948680743377993E-003 -0.192164378667940     
 -8.075855387040039E-002  0.167323447858866       0.307117754030194     
 -0.142454492539574       0.143345603346803      -0.366815602029610     
 -0.342001464769754       0.416282301939382      -0.412131002412066     
  0.427226803764562      -4.721256074976613E-002  0.107094730566683     
  9.050340423817643E-002 -0.191750954259849      -0.122245110131523     
  0.173255976844026       0.138824974820622       8.826068387452767E-002
 -0.404037593509804      -0.239623479726245      -0.376112026579141     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.79537395979867        24.7582452982793        6.50435979104479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  9.767751506704196E-002   4.04971986901108        1.09534555390839     
**************************************************
     Configuration num.     27
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278529911668322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93045207345989       5.676941394585241E-002  8.140867610762763E-002
  4.994746844954286E-002   7.93519788719843       2.030242390591642E-002
 -4.135180337302850E-002 -4.503923606165976E-002   7.95937455242247     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.175970425607121       0.182634453519005       3.610096291144187E-002
   4.18709107867508       0.180229582696411       8.171299285318395E-002
  0.240207185344059        4.07791096995872       2.048821251915469E-002
   7.86874524126264        7.73853124596250        4.13848612004335     
   4.13446876153352        4.20841024620470       0.116437220043770     
   3.84411204860135        7.80054832272595        4.10824827507371     
   7.78450427129579        3.87553204304764        4.09582497059259     
   3.86035312575738        3.80230215077723        4.10380649313637     
   2.01043023603943        1.97112972997985        2.05929767350900     
   5.97147668328019        2.00508869565544        2.09587622550985     
   2.03544977242996        5.94915578892617        2.06628917440717     
   5.98445769146431        5.95151661171242        2.13214434657917     
   1.99192842019536        1.95826854425524        6.03859042662413     
   5.95487897636111        1.97287640840209        6.07623609414500     
   2.02549756047690        5.94101531018232        6.04943239118116     
   5.97450949808363        5.94170010823218        6.09036869652087     
   2.32691262925799        1.53064440102764       0.134108328725603     
   1.68482488392479        7.77759044325011        2.44244908668894     
  0.109383406428859        2.25916424711443        1.62440747238030     
   5.48249229474504        2.29344809875569        8.01620233170519     
   6.25429120006686       0.118568889252628        1.76479739830422     
   3.90777909831895        1.71315811758182        2.44928514089937     
   1.60887093064683        6.17194105690080        7.93182614096183     
   2.35498328319829        4.10625784407295        1.69237993608097     
   7.92628795957424        5.63726318961266        2.42207565422879     
   6.23660436674993        5.49158856546460        8.02248330418041     
   5.68971213953171        3.90296166157113        2.43381523849447     
   4.08336799393129        6.31033034454645        1.76526367387468     
   1.70620940658709        2.42289866270731        4.00750314216032     
   1.63505010596329       6.755853254196274E-002   5.62584272610659     
  4.444429940990555E-002   2.28059279368670        6.45093768107377     
   6.44408623398572        1.68751920933034        4.12189125302858     
   6.27933689848944       0.109337505045288        6.48830901315536     
   3.93835229534316        1.63290751404153        5.66064627103140     
   2.43400208278051        5.66954452728046        4.17354787720044     
   2.37148984931458        3.83118964989174        6.44188516706876     
   7.87276643838831        5.66049715482073        5.71905567598933     
   5.71158962448204        6.35228349843474        4.16086919407537     
   5.63992935259496        3.83875118980514        5.67718404347411     
   4.09681364042221        6.27863701301718        6.47113884127964     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.171334737766     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.224940453349258       0.333850304104101       0.237455564499609     
  0.495577435834087      -3.733351774165238E-002  0.268105583461453     
  9.355438240489623E-002  0.119109173776572       0.414081847560441     
 -0.249963261934778       6.540842284680021E-002 -0.204742829107960     
  0.191531306268361      -2.340278976394305E-002 -4.522550536742572E-002
 -0.162822410959444       0.243899768571781      -0.370366449999266     
 -0.436985941472861      -0.270463970003267      -8.806517440006928E-002
  0.115936327653917      -0.661588389590020      -0.223480022889470     
 -5.371753264868358E-002  0.130191292624831       7.478305068036739E-002
  8.662358956432251E-002  5.298002380365559E-002  2.717702240194092E-002
 -3.626117562560231E-002 -0.121357793945600      -9.787371381726502E-002
  0.270338294258576       0.240381731286142      -0.377470265084821     
  2.165889379312963E-002 -2.513418981385733E-002  1.588750159401252E-002
  0.100059220376670       0.185335599392326      -1.879661475739813E-002
 -6.053426503262708E-002 -0.161661679236113       0.184507216981344     
  0.126012568624549      -2.276963716564954E-002  0.227699246652640     
 -0.431379965881044       0.219725507076127       8.828301625725551E-002
  0.298988514292312       0.440005005403446      -8.724397451385553E-002
 -0.192394029928812      -4.614350341059624E-002  0.210288629648012     
  0.306829337393231      -0.454924302581940       0.234525991070391     
  9.902710509818322E-003 -0.260358914876954      -9.251143743960197E-002
  0.277664029223990      -0.133403003239157       0.116735908153333     
  0.264608774453625      -7.052139143551293E-002  0.135657135613588     
 -0.175675723761438      -0.276184815922502       0.234929187638663     
  4.216035020402870E-003  0.193403563173317       9.692471176521482E-002
 -0.174144971448833       0.387305573148264       0.126500965763687     
 -2.929859327070515E-002  8.010725259744239E-002  0.162463900740974     
 -0.233293597139010      -0.205194628191453       0.206690254740135     
  0.289452921050735      -0.159595251253819      -0.356518896393856     
  0.302425651342008      -0.380798952291547       0.398892151693983     
  0.116411336207881      -0.293748311354261      -0.457811153098423     
 -0.334488142070829       0.335417757408730      -5.137997653828068E-002
 -0.130949714875144      -3.177414631140314E-002 -0.202859709325764     
 -4.255385673596782E-002 -6.556956731588378E-003  0.132910325596103     
 -0.269113566535362       0.249426700120863      -0.271631405803447     
 -0.320496183093006       0.594739173639741      -0.356999986960023     
  0.529046686594938       5.677430996641978E-002  0.170421237324349     
  9.362846830260506E-002 -0.199323944486913      -0.163180230076552     
  0.175449770233865       0.165311944166586       5.851934523108417E-002
 -0.604685977330836      -0.250725116829071      -0.359722574354885     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.2938382903687        30.4362448394866        7.27976119715942     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.988353172090667        2.71948759303175      -0.285039313454328     
**************************************************
     Configuration num.     28
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278529911668322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92726485450797       5.976010812147849E-002  8.754127256351345E-002
  4.990801982626618E-002   7.93656636246949       2.962094344086247E-002
 -4.133596352559213E-002 -4.502198373963954E-002   7.95632570646354     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.177761597896157       0.184684649404479       3.457751661256993E-002
   4.18808494791298       0.179067412586423       8.512800619193937E-002
  0.240683903162314        4.08189207653738       2.842810369077656E-002
   7.86398669131747        7.74190198358289        4.15366892161331     
   4.13489259146066        4.20744174034471       0.125459782602390     
   3.84132141160005        7.80074264474474        4.11546261599079     
   7.78184751114129        3.87892643272004        4.10530610078405     
   3.85676955026314        3.80239423562622        4.10894007771547     
   2.00613046273053        1.97017377163505        2.06541007205681     
   5.97409751933869        2.00631671621673        2.10249178921614     
   2.03470871589844        5.95247498560253        2.07580231515438     
   5.98178663547870        5.95615442349707        2.13933899123530     
   1.99296307722107        1.95370027548496        6.04269204723793     
   5.95576162201092        1.97412344207005        6.08039773512962     
   2.02382227085025        5.94294756116205        6.05679133982972     
   5.96783063129806        5.94393480921776        6.10014260874375     
   2.31934550466893        1.53570613019353       0.141472724604264     
   1.68597090499212        7.77287074211606        2.47681157604619     
  0.115873555713078        2.27200824483360        1.60954155835097     
   5.50985717540703        2.33672148755393       7.118591169356753E-002
   6.24504150756900       0.129996509843011        1.75006492997520     
   3.89653643911535        1.70877644366409        2.46501523870633     
   1.60038489581506        6.17387710471361        7.95118455203794     
   2.34827822948687        4.12153471404152        1.67812991739956     
   7.89917819912644        5.64276460664443        2.44664038921627     
   6.24497510552188        5.48579884352924        8.03621142087137     
   5.68273540876130        3.89914089755342        2.46218087713928     
   4.10160569220468        6.31752473804928        1.77296442711321     
   1.71133297729351        2.42127760562746        4.00526860811369     
   1.63526645508181       7.648171878991616E-002   5.63101623488342     
  5.709586128993576E-002   2.27855106522084        6.43996629321019     
   6.45319106096464        1.68526674795833        4.12754795102396     
   6.28370465767415       0.111988572038025        6.49087064903269     
   3.93171720365677        1.64380978256588        5.68590701624429     
   2.44599508729677        5.66702105564129        4.17070651146033     
   2.36604499425327        3.82667876534674        6.43113159820322     
   7.85913163208585        5.65291517192550        5.71944820967896     
   5.70292485479315        6.35923281139561        4.17112242850850     
   5.64014784990521        3.84205473690829        5.68978758142681     
   4.10723346401367        6.27837352002814        6.47702508737107     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.124296224894     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.247328237852995       0.379794711725014       0.225252754837857     
  0.471219091287748       5.966705583797192E-002  0.246339886612352     
  0.165690480846086       3.140642497191871E-002  0.289247110825245     
 -0.271881129822065       3.873856136680376E-003 -0.127234813564052     
  0.163953321001820      -3.609631429963321E-002 -0.134927892935599     
 -0.169465053803953       0.333462023305698      -0.290535679188835     
 -0.461258779771800      -0.314983057972630      -4.777207472475489E-002
  0.166157208835192      -0.713599284263257      -0.148689106631608     
 -1.351873872904993E-002  0.148390524237076       3.522912838302956E-002
  1.826426605700327E-003  0.120102394461581       3.565512182225433E-002
 -5.801683132159884E-002 -0.112385462886195      -8.956216616328347E-002
  0.287328526021135       0.203830593101249      -0.290942569485528     
  2.347909510462040E-002  0.117681892793782       6.671627798000825E-004
  8.035015790138349E-002  0.232913616724633       2.430202500821008E-002
 -5.527204393516136E-002 -0.204387406903513       0.148647168402716     
  0.273656231979055      -6.526040164682631E-002  0.180975531620729     
 -0.349903679095533       0.158035854338804       7.801448550670648E-002
  0.322923521703884       0.480928898452860      -0.209989400781612     
 -0.229745136457797      -0.137860423746417       0.325887649339267     
  0.383119912702379      -0.436238817580172       0.229601797691318     
  7.062605539112642E-002 -0.330604431760293      -2.212420446379315E-002
  0.317042070695324      -0.112241454570184       6.591150142035572E-002
  0.326271033992647      -4.648107552875873E-002  5.086399072960721E-002
 -0.167667230139701      -0.377595249885246       0.335092105274086     
  0.187034209667421       0.219212564080418       4.534095614474463E-002
 -0.282949670454604       0.448259309969377       0.124921508252022     
 -5.561865172451446E-003  0.101613843706341       5.670310761816075E-002
 -0.394094117772351      -0.224221294897479       0.189635920279131     
  0.243568964949206      -0.150917624468525      -0.308175911526228     
  0.294722447302664      -0.571080876364241       0.375352557836618     
  2.483935938398643E-002 -0.259156923681856      -0.378343556320539     
 -0.409477804778342       0.366403965876279      -0.113435038909053     
 -0.156170026138324      -7.448066000381176E-002 -0.201173853190905     
 -3.438892771928720E-003 -0.142151201296214      -3.925260468837032E-003
 -0.370466424426375       0.317561383545989      -0.221618192324045     
 -0.258901070786631       0.708413576224934      -0.253028199875075     
  0.588068351001214       0.158192587654273       0.238085462182686     
  0.101583004893007      -0.185392077636916      -0.215036958746804     
  0.162832478982143       0.132737026725410       4.350998331444728E-002
 -0.741799822541710      -0.226520437366002      -0.288959929122669     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.3924610866822        33.9650872705381        7.62932263205224     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.67372732053819        1.02339164962872       -2.00009314389907     
**************************************************
     Configuration num.     29
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278529911668322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92508433809350       6.291510454005760E-002  9.321384963690413E-002
  4.987533542993316E-002   7.93878508588310       3.866789815545910E-002
 -4.131985855402953E-002 -4.500444265180299E-002   7.95322582954723     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.179869199958060       0.187451838488940       3.339097861147262E-002
   4.19049275520210       0.177872456790974       8.793532229991109E-002
  0.241312404325190        4.08592826012680       3.674442709577393E-002
   7.85968248272171        7.74599806283565        4.16823890480634     
   4.13613596966704        4.20695724010600       0.133606923257347     
   3.83859486139679        7.80214437541439        4.12199245875477     
   7.77970547132213        3.88255175757643        4.11448359460628     
   3.85405849434379        3.80203769417221        4.11303341246147     
   2.00269107318048        1.97042829678136        2.07209849443057     
   5.97678697341965        2.00918835252135        2.10830321634390     
   2.03309998074363        5.95506026439960        2.08414601632112     
   5.98142686170750        5.96379820124074        2.14495177378171     
   1.99467653342649        1.95004305712731        6.04686149083933     
   5.95685664757971        1.97653419908781        6.08447348051521     
   2.02257180780813        5.94552227245810        6.06418953287032     
   5.96379316823510        5.94622750403653        6.11063870867451     
   2.30750309442653        1.54414810033861       0.147479660728856     
   1.69374801878843        7.77844027896930        2.50857602696363     
  0.121621162193233        2.28122799403466        1.59883306404797     
   5.50324902446199        2.33098620178726       8.464648121706814E-002
   6.23692072949959       0.136511615970516        1.73279351210333     
   3.88996879834837        1.70450092268565        2.47998638278176     
   1.59741167349261        6.17389624694805        7.96586707258654     
   2.33827080060984        4.12778617112317        1.66762368874212     
   7.87268705587592        5.65063772927197        2.47242940205970     
   6.25051766065781        5.48621136249185        8.04836733694978     
   5.67823761009356        3.89738285744884        2.49188513518230     
   4.11733267281219        6.32214184372265        1.78209171915937     
   1.72087627072231        2.41691871149436        4.00191744364153     
   1.64020397264349       8.134516619655480E-002   5.64151009599735     
  7.093637155164605E-002   2.27309717180123        6.42424302977595     
   6.45898518125957        1.68735864472532        4.13417908328250     
   6.28572084996420       0.112238111490772        6.49116227498566     
   3.92380987920553        1.65125561990748        5.71023863360593     
   2.45410479052593        5.66984582859020        4.16882429584536     
   2.35723486440636        3.83193616154495        6.41573145462607     
   7.85164962291147        5.64764785522548        5.72101814684891     
   5.69613226849386        6.36457486258564        4.18170050246943     
   5.64417153929238        3.84986848183213        5.70325188589804     
   4.10867014594986        6.27433698498927        6.47856839102176     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.106279849300     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.250766047277708       0.407294771462747       0.186493555555578     
  0.398985515451621       0.132521345498403       0.201196465446816     
  0.237970621116837      -7.596316231616947E-002  0.132456666501537     
 -0.253779902472281      -2.440827695423853E-002 -3.153177413381975E-002
  0.110184098467360      -5.980245429416824E-002 -0.229073644656064     
 -0.184813455931172       0.390002008005197      -0.201471867621563     
 -0.449270333756790      -0.373393696576405       1.096874517653815E-002
  0.186182610720419      -0.716227227005974      -4.973071054834266E-002
  4.446870349840742E-002  0.140048086269137      -1.409383853560338E-002
 -6.371383186928442E-002  0.129189848779801       5.329264322742553E-002
 -5.720593129972731E-002 -5.578950386804461E-002 -5.383677661217035E-002
  0.247077781902820       0.159818071543658      -0.184263756954878     
  2.171822146954662E-002  0.268328726958695      -2.069690409742203E-002
  6.951746463412525E-002  0.254367345904200       4.664682181232251E-002
 -3.935864291058217E-002 -0.242843765979227       7.963059074101626E-002
  0.347967364530850      -8.042657417587119E-002  9.714463855000609E-002
 -0.214475344078551       8.994038111763783E-002  6.971820335220817E-002
  0.305665867843949       0.396886085064297      -0.331826720989645     
 -0.282607137512649      -0.195954700835141       0.417287990014481     
  0.408851679105302      -0.353109199871025       0.233401013866052     
  0.123554870256219      -0.339158446779136       7.266339265253760E-002
  0.333443781532240      -7.695521486190347E-002 -8.256612194552596E-003
  0.328013435378797      -4.372753417078436E-003  5.100204478815105E-002
 -0.140893420883495      -0.388543549127927       0.408470659603445     
  0.384037673668773       0.250828107800110      -2.847286896115694E-002
 -0.356844796691107       0.462532964980043       0.154703393064832     
  2.154421505341671E-002  0.116875094745531      -7.711025130302172E-002
 -0.513161143089742      -0.245333599520001       0.148313798252286     
  0.164154292295165      -0.119296253654023      -0.232667143401350     
  0.236904182537522      -0.745617306540871       0.311639647699012     
 -4.951324294178040E-002 -0.186448911195265      -0.259353943525294     
 -0.450396921229848       0.353681070446696      -0.193208212702406     
 -0.167495920289530      -9.260775954766740E-002 -0.192451735111975     
  3.282111464546868E-002 -0.214549799513676      -0.104798290792339     
 -0.441173646822342       0.333296308474943      -0.212799846278838     
 -0.177184855942645       0.738077720480448      -0.126058491515231     
  0.576234382845480       0.253843327968475       0.302096544454925     
  0.119403505443695      -0.156233642523013      -0.279280887485790     
  0.125633342155772       5.408587364639601E-002  3.587539326461626E-002
 -0.727776392171711      -0.183439162375960      -0.185781593752837     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.8707411163407        34.3559863025054        7.14530584962097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.59410367512924      -0.922878975934470       -3.63348743828683     
**************************************************
     Configuration num.     30
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278529911668322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92397984785391       6.602382601592496E-002  9.942660786133629E-002
  4.984786416520910E-002   7.94131249799701       4.708185836899004E-002
 -4.130469157752611E-002 -4.498792320222467E-002   7.95030649746155     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.181965854374900       0.190511754819388       3.257021917113751E-002
   4.19395540463016       0.176798659059922       9.049133690111413E-002
  0.242336143136063        4.09047416844087       4.509326136297397E-002
   7.85568422079520        7.75038724853794        4.18319851235607     
   4.13818441052165        4.20688373266549       0.141572659657869     
   3.83561590530608        7.80381446346575        4.12792956957013     
   7.77734946529893        3.88541260366393        4.12445236713536     
   3.85237090603391        3.80088860478612        4.11725293271715     
   2.00020793890358        1.97115011346217        2.07837595869506     
   5.97956267752316        2.01222300905688        2.11479687205819     
   2.03182574381643        5.95791282541393        2.09198546940187     
   5.98226566224608        5.97295894409533        2.15006974909236     
   1.99713635364599        1.94828405060053        6.05086895720304     
   5.95840188533838        1.98039463065271        6.08895424416257     
   2.02202548486049        5.94665818904548        6.07174202776609     
   5.96234808327122        5.94882713428300        6.12220634427799     
   2.29400678233093        1.55435587181338       0.151907511685169     
   1.70660882085717        7.79142470813710        2.53445013075523     
  0.124977768304965        2.28710854990371        1.59479216962100     
   5.50360926996683        2.32209766248508       9.917654421396795E-002
   6.23076191483244       0.137892528380188        1.71501455329510     
   3.88747097301735        1.70047054053195        2.49384730451870     
   1.59917609539229        6.17316598529538        7.97577645006989     
   2.32590493433922        4.12607446784585        1.66136101780023     
   7.85006221291840        5.66075049876973        2.49926400054472     
   6.25082786889440        5.49364063254155        8.05880867789056     
   5.67577902398129        3.89862572848623        2.52008849666839     
   4.12940881026631        6.32406763399992        1.79227692073779     
   1.73250780437487        2.41061098880551        3.99718788959542     
   1.64980574032908       8.011928239718306E-002   5.65592446151176     
  8.483767267899593E-002   2.26619062185787        6.40569696407002     
   6.46037838490758        1.69636765268456        4.14086837714990     
   6.28590583707529       0.109089618026471        6.48891156351096     
   3.91612602046443        1.65478423617731        5.73298289522301     
   2.45673641969550        5.67745988151372        4.16797509973025     
   2.34437856359556        3.84571961036936        6.39756764641076     
   7.85274018114238        5.64622853271616        5.72497916943907     
   5.69205870418092        6.36834917749065        4.19186985487685     
   5.65036557669585        3.86126208880424        5.71669241996493     
   4.10434104413323        6.26811739943234        6.47587318656644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.121108626023     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.237617550475110       0.411224686818827       0.123437243643947     
  0.302003523792575       0.168423956288885       0.141682521545525     
  0.285156844038113      -0.173369957896724      -1.440300363950157E-002
 -0.198198077287072      -2.811705795315792E-002  6.130541324023045E-002
  4.103960600757457E-002 -8.385977858340921E-002 -0.306875431069612     
 -0.200166781435120       0.410257322167800      -0.103465360831457     
 -0.397297044785013      -0.408409656075430       6.630015433165988E-002
  0.170872847797979      -0.665480336275382       4.184107377766694E-002
  0.110531711678827       0.122043949267189      -6.541933743603742E-002
 -0.114048614768735       0.111573470466919       6.970986972055654E-002
 -4.784198537423985E-002 -1.436631617108519E-003 -1.186141676313534E-002
  0.177226674199761       0.121059480841771      -6.749698004678860E-002
  1.522562110593885E-002  0.365003047862701      -5.006197227945012E-002
  6.420784717620687E-002  0.237209249993112       6.501941843979563E-002
 -2.200826592453850E-002 -0.249370749099081      -1.641427764555591E-002
  0.369141956359432      -6.771658282850472E-002 -1.890692592867764E-002
 -6.382224807321153E-002  3.281626565356321E-002  7.291717257413656E-002
  0.241465313037303       0.249894552032622      -0.429065123583453     
 -0.337669614867969      -0.223282785853080       0.463624431557466     
  0.396219947384385      -0.223793580376271       0.215934664596625     
  0.162292344066542      -0.289908683200523       0.192601794215040     
  0.346093530225246      -2.843356448872330E-002 -9.642396045449653E-002
  0.288255922223237       3.315082918527674E-002  0.106557735431585     
 -9.495458373423350E-002 -0.324875180168329       0.447688056081590     
  0.583057887125317       0.276734602539146      -0.115292066464307     
 -0.365320246890250       0.416383446248908       0.203540977252135     
  4.598389897933960E-002  0.107165186104497      -0.223583512558566     
 -0.611389098629378      -0.260845485402531       9.123631592666608E-002
  7.122245470158320E-002 -7.445938287918052E-002 -0.132893915462907     
  0.142620426293080      -0.855442045537393       0.221974189837486     
 -0.133441751467679      -0.101521074041551      -0.123790309980181     
 -0.452110118133683       0.277594629878737      -0.266046305671114     
 -0.159961433997884      -6.007544556781615E-002 -0.179647972661920     
  8.218377513909889E-002 -0.219709592138999      -0.172116185678012     
 -0.462542447031183       0.292724999677473      -0.222408485251613     
 -7.256627854891916E-002  0.689587255457121       1.490560648478742E-002
  0.484243999879376       0.326970636487891       0.360326222045695     
  0.143590946210275      -0.117389330795451      -0.329639901667888     
  7.866049575125782E-002 -5.384878317569419E-002  4.806223762341073E-002
 -0.624279125680030      -0.137344381300210      -6.371814371386576E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.3819057420780        32.2453801540396        6.11618714088282     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.839856391543685       -2.87522107825005       -4.98473653189152     
**************************************************
     Configuration num.     31
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278529911668322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92414449545360       6.898515479392599E-002  0.104830633731264     
  4.982558098467341E-002   7.94433476022371       5.509525827988834E-002
 -4.129368231911952E-002 -4.497593222365118E-002   7.94818744087705     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.184244727053294       0.194253367397297       3.158421211082896E-002
   4.19821521292211       0.175661433272392       9.300234896004657E-002
  0.244165522754104        4.09576592968577       5.340024166491360E-002
   7.85261194841275        7.75448081126168        4.19721421380571     
   4.14103218197764        4.20718732475818       0.148899443772242     
   3.83274074200501        7.80609175373328        4.13355781387654     
   7.77564352169468        3.88770905610584        4.13400430534492     
   3.85162332870114        3.79973330942182        4.12158865016944     
   1.99820915552023        1.97281383559079        2.08423957786744     
   5.98223839252497        2.01616633416467        2.12121129735741     
   2.03175728946225        5.96152354694235        2.09978087349256     
   5.98375239032044        5.98396530501040        2.15383402164262     
   1.99978109455895        1.94851056747960        6.05473506034365     
   5.96153123658919        1.98519881210433        6.09401691784096     
   2.02200873166857        5.94650311476531        6.07972473515926     
   5.96437502509887        5.95117373552043        6.13490082553982     
   2.28102729817801        1.56596287644566       0.156984890187673     
   1.72393065911099        7.80949922027830        2.55463757439235     
  0.125762046731668        2.28808014121570        1.59807710892403     
   5.51001696510565        2.31048207407294       0.113379791208976     
   6.22772189160733       0.134722633493986        1.69938803230729     
   3.88844608518453        1.69556788538349        2.50670333270458     
   1.60490044174832        6.17349190570252        7.98322878338166     
   2.31152749516312        4.11906893842362        1.66148044423385     
   7.83456453003943        5.67416443779900        2.52397781670010     
   6.28777301578826        5.55099884642148       0.120858213334640     
   5.67675071782248        3.90061826819423        2.54413824712254     
   4.13623079476240        6.32109518356034        1.80258002485271     
   1.74391041810271        2.40234090516047        3.99219288472213     
   1.66192248159600       6.825096153959251E-002   5.67539875047661     
  9.820029921626067E-002   2.25876564748353        6.38779123274387     
   6.45705441721501        1.71128079961837        4.14490290583778     
   6.28447915250157       0.102384343350513        6.48365263342554     
   3.90857972061861        1.65438476957227        5.75148922095854     
   2.45361286587468        5.68828881401290        4.16777460257113     
   2.32897365578416        3.86611911662074        6.37964108800934     
   7.85960268084190        5.65061293873954        5.73400462959995     
   5.69108790251478        6.37188439457161        4.20040847964443     
   5.65767420466960        3.87486789810682        5.72921603998180     
   4.09552911478624        6.25986799543120        6.47364948512440     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.162641700234     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.208821421320690       0.390120166718717       5.774750581441403E-002
  0.184680393178357       0.171024401563307       7.740626338143086E-002
  0.303453663692118      -0.251616228925338      -0.121069192533574     
 -0.123134616604915      -3.355283228817428E-003  0.136741479534442     
 -3.955894074859051E-002 -9.874121007558925E-002 -0.355891448868218     
 -0.208867005520399       0.403398476843468       3.761165871075069E-003
 -0.316804889956385      -0.408811237924347       0.106678748477503     
  0.132551525729519      -0.587646198913284       0.110292944313118     
  0.184666719485789       8.959831724749491E-002 -0.107947255429120     
 -0.144976899878143       4.046095258862173E-002  8.158891463732605E-002
 -4.296329891372204E-002  4.369696716193545E-002  2.673494369301053E-002
  0.110982006497923       7.118685479853229E-002  6.260193971334765E-002
  7.582975253734292E-003  0.367672803283956      -8.158777283847309E-002
  4.412472961861098E-002  0.184653029415131       5.901883989451769E-002
 -3.048894726531478E-003 -0.215132841347895      -0.115517765563628     
  0.300398283544392      -2.100833071178905E-002 -0.155887478520363     
  8.355813434617949E-002 -1.332877640642219E-002  9.758186517068368E-002
  0.136451781267128       7.319958479917475E-002 -0.492473066812557     
 -0.391271256126328      -0.205790534304655       0.454588242780352     
  0.357116228168868      -6.680972628572168E-002  0.174451654925249     
  0.176407415007111      -0.196216180199692       0.313650973159903     
  0.358106695841671       4.528215680705174E-002 -0.194879508035802     
  0.223754221840050       4.423425641955937E-002  0.176025528678113     
 -2.776386206544562E-002 -0.222219078547421       0.442123806735920     
  0.757916976191570       0.281862457414454      -0.193332242953575     
 -0.314880005103511       0.319065031851122       0.251156884337104     
  5.595163201613026E-002  0.111317103185396      -0.360571878177713     
 -0.684505663201864      -0.257511512950259       2.714691168429061E-002
 -2.692261856372046E-002 -1.186506437644521E-002 -4.324286087628012E-002
  3.235155455196204E-002 -0.856573871740113       0.113480689704133     
 -0.240113372290019      -2.081049951368490E-002  4.896211706697308E-003
 -0.411976322956031       0.152959833562202      -0.294580109641330     
 -0.138032557375777       1.113629159666906E-002 -0.161431593123371     
  0.156029822328735      -0.165941979609461      -0.199763912493103     
 -0.441687666927418       0.208552993109320      -0.210901575828476     
  3.908232202922865E-002  0.601008620802536       0.153204853945181     
  0.363683799287715       0.343860187509619       0.382951388039197     
  0.171991892450111      -8.785746295647694E-002 -0.350861321276589     
  3.585100840058039E-002 -0.160361470498568       7.954402527316136E-002
 -0.443794529419628      -0.100003256251469       4.545288330408341E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.2835110696968        27.7854594416393        4.35293352893235     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.201485488540576       -4.89702900391653       -5.83443839049959     
**************************************************
     Configuration num.     32
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.308352778784248E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92517845407000       7.211337909498119E-002  0.109427684276231     
  4.980438111231511E-002   7.94745589899649       6.301957637802733E-002
 -4.128591681176146E-002 -4.496747424864742E-002   7.94669273988153     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.186377293919811       0.198325685064565       3.079064451669588E-002
   4.20325534722761       0.174533550723730       9.484504443528809E-002
  0.246186182847519        4.10072042650271       6.153196621503831E-002
   7.84979511358988        7.75844725580185        4.21080308158495     
   4.14443115958913        4.20753993426050       0.156091885427055     
   3.83004169096041        7.80832045263017        4.13861551414602     
   7.77401423132274        3.88917806878716        4.14266834944792     
   3.85166427341033        3.79825196568470        4.12571829305986     
   1.99714047789987        1.97537524626874        2.08924043567629     
   5.98412688397254        2.02089544082547        2.12781301930061     
   2.03158196286617        5.96613134111407        2.10830599311827     
   5.98600624636422        5.99524927069178        2.15609197970500     
   2.00238185624789        1.94988564552382        6.05825971258906     
   5.96546030283452        1.98989213163797        6.09942037393281     
   2.02264177914562        5.94545408222090        6.08626981493035     
   5.96888675000071        5.95437504706656        6.14585551927409     
   2.27118431218107        1.57746694599305       0.164625637183587     
   1.74378967608211        7.82814455818913        2.56797897724836     
  0.121735711728804        2.28399660950129        1.60919005734494     
   5.52316141126262        2.29887810219965       0.126667510810950     
   6.22572697258965       0.128788170292789        1.68786405685078     
   3.89397414388359        1.69067684365848        2.51657051576963     
   1.61479111585773        6.17370561956415        7.99222666056225     
   2.29490495553161        4.10724219516329        1.66756086690528     
   7.82970052909562        5.69126063168586        2.54808963554789     
   6.27968059374578        5.56659413130249       0.132619828111841     
   5.68080787598425        3.90342368131594        2.56117501205521     
   4.13525345361307        6.31439241709328        1.81314031683329     
   1.75276259572288        2.39332525097722        3.98696287250983     
   1.67592920335488       4.497943268317321E-002   5.69750199484462     
  0.109569109784960        2.24953692787374        6.37292045520325     
   6.44822525667823        1.72828905282560        4.14720075070375     
   6.28043232651922       9.105096545977891E-002   6.47422795985666     
   3.90159986005276        1.65017803827572        5.76436501241315     
   2.44375832837650        5.70095170011226        4.16680800344931     
   2.31151695800958        3.89142483503195        6.36361254223275     
   7.87114155623336        5.66170011867739        5.74977826128298     
   5.69452085837733        6.37533954147589        4.20602766194328     
   5.66623305660217        3.88995992545384        5.74180292075670     
   4.08287927679952        6.24928566932044        6.47463918816861     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.225420278264     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.155430530588942       0.340453453134806      -1.025458577232429E-003
  5.145137623616117E-002  0.145922798551419       2.702658399350681E-002
  0.307958668262233      -0.307532991748623      -0.186175206704773     
 -2.097534428145472E-002  3.668362529991611E-002  0.184981206814281     
 -0.136429089058643      -9.598608607682554E-002 -0.377930856041075     
 -0.213817000731318       0.381363122570046       0.103674478399694     
 -0.211130973586178      -0.369948390620832       0.138057802191281     
  6.940921220806716E-002 -0.494799257465073       0.152279404278023     
  0.245469044071954       4.610781338347041E-002 -0.135126416694884     
 -0.158959922730438      -6.998727706868288E-002  8.496804644659309E-002
 -3.703043945179352E-002  3.863084078921179E-002  3.679314583556309E-002
  5.458223106349659E-002  3.519964712699200E-002  0.185551087376745     
  2.865231293016175E-003  0.285117263431579      -0.111687388410904     
  1.213626834074174E-002  0.110463100072035       3.601320419815625E-002
  1.136711651417771E-003 -0.154862057746428      -0.159268947411413     
  0.174447835269312       2.517733287950095E-002 -0.246641373217464     
  0.193502553063210      -4.805187451488580E-002  0.137274199076657     
  1.315757058166135E-002 -7.350844882249012E-002 -0.506302384091223     
 -0.413660374467259      -0.158193127047406       0.397878478993177     
  0.299390738281972       7.493724287545127E-002  9.732843594645306E-002
  0.174761157998765      -9.598163226160124E-002  0.408006371498528     
  0.358249866304157       0.133588016209746      -0.273893587623039     
  0.135017400248437       4.209185579034346E-002  0.207869493700245     
  5.115704419682324E-002 -7.984830730969596E-002  0.406630202508009     
  0.840571874060401       0.263494890397468      -0.267127023521890     
 -0.229137583983212       0.206138876383614       0.294691236629585     
  4.923505579604660E-002  0.141593232459636      -0.451242102152454     
 -0.686391692889617      -0.249242082602667      -2.541589385883394E-002
 -0.104033299911134       5.294388364882302E-002  1.207159758739758E-002
 -8.104203418872269E-002 -0.772370939606066      -5.903052531907571E-004
 -0.329192422298271       4.339668237749812E-002  0.110163474776179     
 -0.349361793251605       2.846202349866418E-002 -0.270716945983809     
 -0.106275062714881       7.859108781309383E-002 -0.130050462676785     
  0.224436838814763      -6.889868394507659E-002 -0.194214662113708     
 -0.366792901205168       9.089219347590036E-002 -0.171278978882781     
  0.149245835261025       0.508571879353923       0.269087669698125     
  0.215076495328746       0.297383810651138       0.355919617203106     
  0.185859581779454      -7.913024698730824E-002 -0.350742230012864     
  4.456176904452204E-004 -0.207232836475644       0.108716515308645     
 -0.200399446761438      -7.496858024860108E-002  0.103230546719180     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.1194288320809        22.1999837660979        2.91450583360721     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.31871426571080       -7.14717763084329       -6.07982470957217     
**************************************************
     Configuration num.     33
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.308352778784248E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92659560203150       7.608603478240661E-002  0.113205322189213     
  4.978670626944086E-002   7.95075984994607       7.048419038049172E-002
 -4.127818572428144E-002 -4.495905376282741E-002   7.94520466400804     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.187841023331197       0.202605061944828       3.002863631139732E-002
   4.20869176735467       0.175079290930344       9.590304533893061E-002
  0.248391078180625        4.10491378058029       6.859077316443744E-002
   7.84715604087538        7.76305234013545        4.22330641172804     
   4.14818705815769        4.20839865836518       0.162157861153946     
   3.82717889552163        7.81148789255570        4.14269181888978     
   7.77261916221216        3.89117690485235        4.15053274770361     
   3.85221378409845        3.79695365623777        4.12979841181009     
   1.99703141602004        1.97732594094442        2.09215220143131     
   5.98507132517263        2.02509149536334        2.13392924212031     
   2.03046167293322        5.97122604352903        2.11570044801131     
   5.98901001237326        6.00808259457606        2.15780899999982     
   2.00507321891795        1.95289924491026        6.06050407222309     
   5.97003429091907        1.99541647008316        6.10498519997212     
   2.02268535977771        5.94434258757237        6.09124456519889     
   5.97477842741369        5.95865262314269        6.15510087983508     
   2.26399959727128        1.59071494903030       0.174026006453632     
   1.76388171400571        7.84607347787242        2.57287319152776     
  0.112534678908592        2.27661715702946        1.62663066424028     
   5.54043989594481        2.28988902215688       0.138703593664448     
   6.22533871698022       0.121005791005756        1.68251606820787     
   3.90374417054337        1.69036190892902        2.52034682955037     
   1.62768939866818        6.17545898075698        8.00447620304514     
   2.27945237195172        4.09341440496994        1.67830100360741     
   7.83546341635690        5.71153262455623        2.56826687612624     
   6.26939663114075        5.58492273481783       0.145323995484089     
   5.68588051014033        3.90841999166205        2.56917991090997     
   4.12682697919216        6.30485065876408        1.82205044017267     
   1.75782632531904        2.38456371320718        3.98086004736851     
   1.68896730928581       1.262604894973884E-002   5.71982549347837     
  0.117987425741725        2.24152803311797        6.36154197153363     
   6.43339136038596        1.74466965941860        4.14661103924202     
   6.27431472344248       7.912855531786707E-002   6.46307333782392     
   3.89615501464130        1.64640523982502        5.77288329623422     
   2.42876478786204        5.71437379471501        4.16262727464105     
   2.29483570104941        3.92032675776143        6.34917990584991     
   7.88524597531457        5.67909587094054        5.76831477331026     
   5.69998903088924        6.38135507811715        4.20850465545116     
   5.67510122730237        3.90663823127576        5.75433254835954     
   4.06614095232558        6.23803997112434        6.47714460714862     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.293494793885     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.109113998870405       0.252943436309418      -3.373095169012262E-002
 -6.014459569935700E-002  6.663162936310384E-002 -8.626350048211627E-003
  0.286875353518849      -0.315941807650395      -0.189264842934227     
  6.810060386635523E-002  6.830592014022016E-002  0.190981224484492     
 -0.214989731114000      -5.771996789549749E-002 -0.352869383433500     
 -0.199169586637107       0.328661854757070       0.174299172835236     
 -0.133530062360423      -0.285924306217993       0.141571217175285     
  2.653990551609280E-002 -0.374485562116671       0.145268937496389     
  0.269192688291357       2.385311238237329E-002 -0.134665179996785     
 -0.159304141970064      -0.154005951846528       8.672009367687548E-002
 -2.070868974732972E-002  1.586657251477891E-003  3.397841117638987E-002
 -3.909779448297540E-003 -2.550746603179682E-002  0.292970133038875     
 -1.075825189958899E-002  0.151551436546263      -0.129771415017584     
 -2.687277550558518E-002  3.640139702926051E-002 -4.027803243369466E-003
  3.476211825350562E-003 -7.634458965934679E-002 -0.160891624606403     
  5.607792350736397E-003  7.383816512299596E-002 -0.300336673027228     
  0.265391118188585      -6.131278598163546E-002  7.653247764273188E-002
 -0.118602308826995      -0.178986271368064      -0.481386814388888     
 -0.384081448477831      -9.863473933857432E-002  0.300413876787784     
  0.231645439882943       0.184038319463795      -2.459620918191612E-002
  0.160257989228322       1.577963574893821E-002  0.462522366273634     
  0.332212659461418       0.197831755498328      -0.316446500743442     
  1.813619031793812E-002  2.091605691004084E-002  0.211038888931384     
  0.124556494945773       6.941362878823004E-002  0.341164950135269     
  0.815055037347711       0.224204535680118      -0.318695275036561     
 -0.117585775788219       8.148212982874327E-002  0.312376949977873     
  3.593607025185931E-002  0.170370148966269      -0.488469192618591     
 -0.597648898394102      -0.221705445366559      -6.372571395116527E-002
 -0.137265604322779       8.314522643969331E-002  0.132903095752612     
 -0.171660531665202      -0.528465256448150      -9.889492225368419E-002
 -0.363841709558950       8.315319195714350E-002  0.182368732036643     
 -0.263257820958859      -7.870992729365707E-002 -0.172222384031970     
 -6.405395169800286E-002  0.137576028645745      -8.515138031166715E-002
  0.240964454925208       3.691122881800472E-002 -0.174621674540804     
 -0.253842296134764      -3.883527561315454E-002 -0.119308011833013     
  0.231836325418912       0.341897611636435       0.351852922407905     
  3.664294368876545E-002  0.200456633448211       0.300607168670790     
  0.192697295822759      -8.256341351233877E-002 -0.336737761340199     
 -3.178206055995873E-002 -0.221985704560238       0.120771527272187     
  0.105685432319623      -4.402981176344784E-002  0.129674068488359     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.8251086316043        15.7680383048206        1.00175654974445     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.32347927499278       -9.02293823440232       -5.87724225199526     
**************************************************
     Configuration num.     34
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.308352778784248E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92833149693986       8.069024767448991E-002  0.117004093644662     
  4.977159684056302E-002   7.95408150702281       7.747324442698804E-002
 -4.126938766123782E-002 -4.494947115684642E-002   7.94351121720790     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.189299326135827       0.206923215333755       2.914478816394861E-002
   4.21429039519383       0.176063944485779       9.672978980578584E-002
  0.251111975112559        4.10831442575293       7.470838100471711E-002
   7.84479199394149        7.76811356399808        4.23557877760614     
   4.15183087978771        4.20942525350701       0.167354163800288     
   3.82424392667249        7.81569010577137        4.14644863095233     
   7.77139315305364        3.89338024822340        4.15832047443323     
   3.85368391591703        3.79513996608433        4.13386365285841     
   1.99837090639325        1.98066714590166        2.09411789238061     
   5.98494836116506        2.02836413718752        2.14075701657826     
   2.02886106517734        5.97655238952812        2.12238687539593     
   5.99242741544480        6.02157543783862        2.16046445735400     
   2.00758688403417        1.95682336711308        6.06111114532610     
   5.97486102269911        2.00132924397011        6.11057897454639     
   2.02298855664658        5.94241799856354        6.09488648882606     
   5.98093005409562        5.96347112952869        6.16291022387096     
   2.26050990108679        1.60552808520130       0.186268431047986     
   1.78155794049693        7.86070136451830        2.56931633978187     
  9.908942374856418E-002   2.26793741313332        1.64858261857115     
   5.56075786882249        2.28299491951846       0.150786359058865     
   6.22768617474171       0.113609090464005        1.68353942047571     
   3.91653832395565        1.69420654605100        2.51797202424704     
   1.63951915030752        6.18066656328901        8.02234192693507     
   2.26572443179759        4.07918781558017        1.69459233340345     
   7.84957406334476        5.73508136597418        2.58465760289215     
   6.25874843465904        5.60351639720061       0.161183598146063     
   5.69069056049174        3.91538101449771        2.57036715929251     
   4.11223550126582        6.29206608979524        1.82763537054525     
   1.76068090777544        2.37778378770178        3.97396320354485     
   1.75038561144208        7.92848705459967        5.81847385074827     
  0.123210989824582        2.23453143163692        6.35316213201388     
   6.41443284116429        1.75649908274631        4.14283488468350     
   6.26729742917743       6.878817932793567E-002   6.44957051201056     
   3.89410019588342        1.64417992346264        5.77730645043930     
   2.41110154155118        5.72467752011920        4.15566867931259     
   2.28239607213197        3.95016240052381        6.33855974613004     
   7.90099092429002        5.69858184927557        5.79156086625636     
   5.70764475476625        6.38781671460482        4.20707158942658     
   5.68525596958523        3.92080523035877        5.76883208047355     
   4.04825642925564        6.22667671013833        6.48211870869782     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.344510337694     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.933506132225198E-002  0.142703723701563      -3.578999479392325E-002
 -0.138250948212232      -3.525575554086037E-002 -2.706565837030583E-002
  0.241177545081044      -0.277497453552746      -0.150580327922270     
  0.136566334913233       7.321804728283587E-002  0.165667977518239     
 -0.256254550550704       8.583452491611607E-004 -0.291307308535585     
 -0.166349182744029       0.246382581969761       0.210685183650842     
 -9.251932345938826E-002 -0.165187882104047       0.114245200219151     
  2.088297034175773E-002 -0.235441596811560       0.107315585564958     
  0.244740577654942      -1.584577480247997E-003 -0.125476543231544     
 -0.142122178794417      -0.201264066631646       6.958514967936112E-002
 -4.582605814226219E-003 -5.776153961924529E-002  1.963896712623807E-002
 -6.006824989573039E-002 -0.104782944121430       0.373074694383081     
 -1.506114343736723E-002  1.077059946867883E-002 -0.119567858194596     
 -6.266152097001808E-002 -4.756272599824111E-002 -4.341976195265714E-002
 -5.354369175037343E-003  4.258326458678782E-003 -0.108879758692541     
 -0.146832373853470       0.111146384472357      -0.301031421486072     
  0.290991317742967      -5.623550851916891E-002 -6.467603418562813E-002
 -0.215613000904376      -0.169497339314382      -0.405380304821944     
 -0.304219907499495      -3.527900004162789E-002  0.187981171290783     
  0.155038795997940       0.254377887103804      -0.152065118864848     
  0.123231667736815       0.151315557822801       0.469520355007729     
  0.287827277995312       0.215294530643796      -0.305656703243667     
 -9.012870504109394E-002 -3.229292305662614E-002  0.184331437221800     
  0.177347072927118       0.164565155564714       0.248998338794449     
  0.643083924911001       0.150384817628875      -0.333608161844131     
 -1.670364480316304E-003 -3.333307191283879E-002  0.298895369994329     
  2.642520136172157E-002  0.151229229881322      -0.463990441821929     
 -0.373664181656898      -0.164721305243998      -7.167545283923964E-002
 -0.133385107825339       6.998223408042545E-002  0.290149350983642     
 -0.224522909398737      -0.213427150122184      -0.183972034499143     
 -0.334298417468658       0.106820399742999       0.214778841027563     
 -0.167874564689060      -0.134107228111911      -3.245297144568945E-002
 -1.357979016737621E-002  0.220943277845861      -1.492776003918847E-002
  0.193091843669052       0.121625092850325      -0.151794449360171     
 -0.118107050710711      -0.135242706698228      -8.731003287631003E-002
  0.268724984447685       0.155590193452748       0.397857785675974     
 -0.177522431752253       7.583182011469417E-002  0.212685029513904     
  0.165777203350905      -7.986463685387608E-002 -0.313750559966640     
 -7.236264719288746E-002 -0.236699418874270       8.720025788414941E-002
  0.436089276319517      -3.222427432592421E-003  0.123627993161364     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.2032065758166        9.59163615387348      -0.999628249057301     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.44001476306360       -10.2210571830367       -5.83335543972629     
**************************************************
     Configuration num.     35
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.308352778784248E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93067379514565       8.469660270562533E-002  0.119841396327334     
  4.975989288196799E-002   7.95805282628020       8.459648406061224E-002
 -4.125791186041727E-002 -4.493697203332127E-002   7.94130236078201     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.190652825597771       0.211083936636736       2.766662265150637E-002
   4.21999841692073       0.176807020076557       9.665965806231126E-002
  0.254195610246665        4.11139955610723       8.045014062035705E-002
   7.84300523325970        7.77311269020107        4.24704124315422     
   4.15571520182576        4.21025506729909       0.171600134782586     
   3.82113425967757        7.82044857532656        4.15043321391720     
   7.77078592788604        3.89513927192747        4.16516025601310     
   3.85583200439525        3.79301546410022        4.13735026437988     
   2.00067492422017        1.98422970303187        2.09557491678838     
   5.98419860334852        2.03105129471797        2.14684329637917     
   2.02804161014915        5.98244699925963        2.12824293903541     
   5.99662367003931        6.03462359419116        2.16420760182674     
   2.01060832549309        1.96068074146541        6.06016636941154     
   5.97996529443180        2.00695461650741        6.11429831326579     
   2.02359883473817        5.94036272150176        6.09793208388813     
   5.98700247077899        5.96800912853119        6.16818835200070     
   2.26110517587513        1.61896846966914       0.200455587918120     
   1.79464554153328        7.87276881132033        2.56063621226868     
  8.380222082821900E-002   2.25989750690814        1.67333349285835     
   5.58329354128062        2.27971622847263       0.160774387936515     
   6.23260870962306       0.106720359806884        1.69141882912798     
   3.93045800369296        1.70228398590458        2.50938441990357     
   1.69039288160762        6.23254138416516       0.100242102951891     
   2.25418518030018        4.06834812992413        1.71482088688463     
   7.87017773834828        5.75857215974677        2.59583904360377     
   6.24925227152377        5.61856638623799       0.177864981345852     
   5.69527853437875        3.92579480884478        2.56438061944312     
   4.09554507838458        6.27630840925693        1.83237247029867     
   1.76244374204866        2.37284462120486        3.96794698948679     
   1.75740839780465        7.89099891073519        5.84325071218626     
  0.124662535299279        2.22986684475652        6.34773033636802     
   6.39222840632552        1.76520291922561        4.13685287479451     
   6.25953820630522       6.204367537821803E-002   6.43488419583475     
   3.89574652334803        1.64457827264041        5.77599145014532     
   2.39444591582323        5.73106929806468        4.14456618419385     
   2.27541662906157        3.98021030963691        6.33177239877709     
   7.91627606530418        5.71745207601071        5.81650183801495     
   5.71768470857865        6.39498130945832        4.20219575291267     
   5.69563363828241        3.93221447876442        5.78287400354544     
   4.03567649239383        6.21567664997124        6.48915575956260     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.361545151594     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.894971743493903E-002  2.018956487509110E-002  1.811461203472520E-002
 -0.177922719520366      -0.141574095641483       2.421045030649106E-003
  0.175375213352413      -0.207486696109933      -6.238832345489213E-002
  0.176748362345234       6.919386459107338E-002  8.499462012697637E-002
 -0.264886455348630       6.769118853003452E-002 -0.183655957682257     
 -0.116473645471565       0.154679128984961       0.182103250067897     
 -6.802717167322850E-002 -3.688512370830777E-002  3.067154976391803E-002
  3.906798842475309E-002 -9.378250569863211E-002  2.113078439300587E-002
  0.189136005870046      -1.666219205898797E-002 -0.102929205928330     
 -0.109370915577048      -0.202608381014940       3.880428895477182E-002
  2.293723816231651E-003 -0.126159792658480      -9.469123804971872E-003
 -9.669150080068754E-002 -0.201138902924870       0.415348644298746     
 -3.431980674251370E-002 -8.718035726430053E-002 -9.044960384174898E-002
 -9.905756005952597E-002 -0.114583622737351      -7.250921193547175E-002
 -3.933289639513657E-003  5.080950060120129E-002 -5.643028504562895E-002
 -0.251644622992445       0.130343295178264      -0.255690518226061     
  0.281170051244675      -4.267757750271618E-002 -0.289414052843584     
 -0.265635544296690      -5.765832177686539E-002 -0.292354480957770     
 -0.181384766448048       2.295939938727393E-002  7.105215326022989E-002
  7.337349720862127E-002  0.270427396603870      -0.249586808755119     
  7.062160936249501E-002  0.269271152564741       0.416292561305305     
  0.219373668226950       0.181483277236701      -0.247663320513029     
 -0.187715947802193      -8.336220317714914E-002  0.201887463788821     
  0.209976609710800       0.163242666161404       0.137555258336554     
  0.364256390738336       5.308784242084866E-002 -0.303293028581314     
  0.103774741621776      -0.111873233733972       0.226498723742279     
  2.040000059034398E-002  0.100709495186875      -0.386055994567589     
 -7.752466397940624E-002 -6.015751328370036E-002 -8.368258071436915E-002
 -0.112248350480360       3.101384636923143E-002  0.470828500635758     
 -0.227398773195963       0.115135116639936      -0.255511043643376     
 -0.254405557178647       0.106914450215980       0.207851172263617     
 -5.997960853151233E-002 -0.156678233046918       0.105546972984802     
  3.745403285586424E-002  0.280176547985656       6.460629823872059E-002
  0.111105693458764       0.172680522547723      -0.109694554811651     
  2.186346620228957E-002 -0.187879419089604      -6.887932487608402E-002
  0.267363520340302      -2.292137161764042E-002  0.416231203937141     
 -0.312931874934399      -4.373931515940049E-002  0.122964865106410     
  0.116203405668034      -7.207810032828936E-002 -0.237112995122842     
 -0.102255328226889      -0.240840353207931       3.125740459054457E-002
  0.609453743999244       5.374194002676572E-002  8.308722804037451E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.2290762300509        4.41484726050916       -2.18917151065299     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.22590724346954       -10.4323042058593       -6.48851301704651     
**************************************************
     Configuration num.     36
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.308352778784248E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93318151413745       8.849232733212771E-002  0.122127299012947     
  4.974710030790893E-002   7.96190017007151       9.177915100081947E-002
 -4.124523094195190E-002 -4.492316032903367E-002   7.93886154390137     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.191952057988750       0.214833195614933       2.591085527619017E-002
   4.22554229733235       0.177178501770288       9.603060682247908E-002
  0.257859425695805        4.11393803243386       8.533309717620594E-002
   7.84155617170344        7.77793617329923        4.25776697060703     
   4.15944786159300        4.21102009446422       0.175269675240438     
   3.81818158718000        7.82524845098366        4.15474855353892     
   7.77025424706380        3.89710097454701        4.17139653656069     
   3.85851314984157        3.79101919295618        4.14043890587364     
   2.00305433896290        1.98776099997250        2.09619164978031     
   5.98385909222493        2.03292628949009        2.15239568038156     
   2.02732713342011        5.98760456792091        2.13384347802635     
   6.00117892259660        6.04664166795638        2.16961637889750     
   2.01257719407339        1.96442344471730        6.05873639253275     
   5.98405400942991        2.01094334888925        6.11750185180326     
   2.02475898463142        5.93877634424037        6.10138382345583     
   5.99300243004979        5.97227243199127        6.17263642322085     
   2.26587212082381        1.63034678971356       0.214242897922134     
   1.80355251483630        7.88241320912031        2.54691765356331     
  6.931103938668806E-002   2.25301995129647        1.69791501634214     
   5.60701955459111        2.28184971930001       0.168226254463243     
   6.23961375736232       0.102624665407212        1.70296964987854     
   3.94596610561792        1.71467152243376        2.49720653388721     
   1.69676492069590        6.23800447201610       0.124032285553008     
   2.24610229092567        4.06050382301876        1.73746978443787     
   7.89399746474492        5.78118502903385        2.60315465412830     
   6.24116443978834        5.63155864087271       0.197375051427303     
   5.70132987888809        3.93752681644203        2.55393073066299     
   4.07994140783415        6.25989791527221        1.83596972374710     
   1.76442656176929        2.36699006833509        3.96470533881996     
   1.76178490639054        7.85405394299531        5.86285344947395     
  0.122661526843160        2.22626233736490        6.34634575592260     
   6.36745170189211        1.77196171510905        4.13068344552331     
   6.25157521148018       5.813148668570994E-002   6.42175983760394     
   3.89893178831531        1.64727126202219        5.77131673229351     
   2.37866661394603        5.73474086042827        4.13243484714935     
   2.27155738357388        4.01106309886073        6.33022849641693     
   7.92843628956727        5.73517380204781        5.84302508576298     
   5.72778415997047        6.40111324155665        4.19399349525764     
   5.70525062185290        3.94268481919098        5.79685022894515     
   4.03010647868325        6.20488005012479        6.49774000015405     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.334404400914     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.044482409426649E-002 -9.315694523856947E-002  0.109422487038860     
 -0.193062647485637      -0.219015798408365       5.850287364264676E-002
  9.316735089420153E-002 -0.132761223200668       4.929106459747531E-002
  0.208767666853568       7.713195888452033E-002 -2.031969793722104E-002
 -0.251263027647699       0.117314173038586      -6.124028978372934E-002
 -7.112899587167686E-002  9.019261252605332E-002  0.115279371046604     
 -4.463858378289913E-002  6.104814882873331E-002 -7.463602638088861E-002
  6.594287251717205E-002  2.080442419703995E-002 -8.582628622794541E-002
  0.145828441443863      -2.288470878211019E-002 -5.453003170888458E-002
 -7.531382366097526E-002 -0.155425310551080      -1.074960506693863E-002
  1.594629072027445E-002 -0.185507772492401      -4.625722060733927E-002
 -0.116360719239585      -0.304383173988158       0.412912928546924     
 -4.123362521167941E-002 -0.135558625529702      -5.848228641897477E-002
 -0.129263812212986      -0.128198657961688      -9.694460092439311E-002
  6.447248347738816E-003  7.069343702504359E-002 -2.157648653568771E-003
 -0.323855374765999       0.132385870390521      -0.179680580265476     
  0.246205081401099      -2.791421289292761E-002 -0.560307805896707     
 -0.272667752003458       7.013326585528828E-002 -0.152899486974103     
 -4.326399258275609E-002  7.465831117038872E-002 -3.223379106586035E-002
 -7.449893578640391E-003  0.229248523049086      -0.311240244574129     
  1.197469073327226E-002  0.355865158308466       0.327757337623210     
  0.114153935408834       0.105107326237118      -0.164301200701876     
 -0.259267402277010      -0.111726541654375       0.198109254490999     
  0.216885612773813       0.131278817151443       3.013675075907003E-002
  8.675869150823629E-002 -4.886289446330808E-002 -0.232849228966900     
  0.197914221073845      -0.158779868657417       0.111234377307115     
  1.410249211175354E-002  3.755572519420095E-002 -0.267333865643150     
  0.164236438501323       5.974494371894230E-002 -8.308182947556107E-002
 -0.100962896963761      -5.052426515298144E-004  0.649163336619568     
 -0.214642711932167       0.475056614789088      -0.317253098474322     
 -0.159342754320919       9.400201028412045E-002  0.167584600129631     
  5.843997637724012E-002 -0.163217510657837       0.238785651887768     
  7.633464319836818E-002  0.308135899795868       0.127373054602315     
  3.404027700266730E-002  0.195471853823617      -5.864083204561140E-002
  0.152701290577474      -0.208921929112562      -4.273733536336799E-002
  0.252553328246337      -0.270116405212742       0.415719089092363     
 -0.352156283897228      -0.146279550404620       3.628820348291301E-002
  6.587473013338555E-002 -5.630118757210240E-002 -0.125970259779211     
 -0.113715230922775      -0.253699330197446      -3.604777983100069E-002
  0.621872738557752       0.124031544367099       1.992214022808155E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1743617516186        1.04696925125721       -3.10651235988224     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.41910126993085       -10.3231017301807       -7.43004640211952     
**************************************************
     Configuration num.     37
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.306362206894033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93603935833595       9.267267437685202E-002  0.123741363187710     
  4.973581189303172E-002   7.96543069729983       9.828299141446963E-002
 -4.122861090437720E-002 -4.490505824557186E-002   7.93566252733268     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.192524146229922       0.218424724600272       2.370699660500752E-002
   4.23104225258646       0.177811349040186       9.506879754112776E-002
  0.262261518138126        4.11617691181143       9.003691771124669E-002
   7.84075116963304        7.78338171807723        4.26673988096361     
   4.16280430808668        4.21238390364753       0.177771160072980     
   3.81496299207619        7.83068382090792        4.15837294360690     
   7.76961770872044        3.89953360550386        4.17646137959253     
   3.86144005194935        3.78975026338143        4.14248033669989     
   2.00572956638044        1.99154508814255        2.09663035789715     
   5.98427451497836        2.03478665267973        2.15703580418434     
   2.02712128159244        5.99237913013970        2.13818631967876     
   6.00512393341484        6.05689971655272        2.17538552591815     
   2.01338356501849        1.96778594277761        6.05642449445201     
   5.98737799476480        2.01376693519814        6.11980810780601     
   2.02543609036498        5.93712982799120        6.10417333301305     
   5.99759955608424        5.97706535332618        6.17566799663822     
   2.27451414730084        1.64234050866792       0.223436414587268     
   1.80903307672656        7.89154190493926        2.53119175201121     
  5.501162047771326E-002   2.24646924369112        1.72261900941486     
   5.63118657167138        2.28799128792099       0.174113805205770     
   6.24616647947332       0.103279175201926        1.71765307172219     
   3.96207578170559        1.73039192441017        2.47989862205226     
   1.69805667476400        6.24214823983158       0.148719386464563     
   2.24055155724773        4.05328748332658        1.75901113255842     
   7.91799678864443        5.80227188927210        2.60633676893667     
   6.23676501610071        5.64283630548322       0.217293598258845     
   5.70752280419175        3.95267741358105        2.53843958820677     
   4.06748679404629        6.24535420352457        1.83664322257956     
   1.76560278802848        2.36232117222881        3.96440739687975     
   1.76195391362761        7.82182892902164        5.87730452391497     
  0.120177937948694        2.22386168330402        6.34817998790164     
   6.34145015840120        1.77537763079113        4.12399296033201     
   6.24721888146795       5.999440546932903E-002   6.41033241011367     
   3.90220873951608        1.65223423336302        5.76704449053977     
   2.36517981648521        5.73568470766713        4.11872480933354     
   2.27229632539380        4.03993323094723        6.33308688532590     
   7.93739699859537        5.75107567662322        5.86854676376734     
   5.73918036797006        6.40650667059266        4.18316038290367     
   5.71403483297504        3.95168859602243        5.81027864206799     
   4.03231928436550        6.19585724886966        6.50373158453748     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.266790813112     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.293519380462319E-002 -0.169992849408146       0.212252211776723     
 -0.203963265542594      -0.244575292858800       0.113347784260847     
  2.342819082687937E-003 -8.165289319852259E-002  0.149004601794095     
  0.231090994067864       9.053493887092363E-002 -0.123545938065459     
 -0.218378021865459       0.127297423560319       5.321905878855437E-002
 -2.014401116123114E-002  6.256862211227973E-002  4.930378671535177E-002
 -1.904023606571330E-002  0.128975983268532      -0.172607233189760     
  9.082944738715035E-002  9.281531688685374E-002 -0.182051671729234     
  0.100867297183667      -2.678619302329874E-002 -2.789444842716878E-002
 -4.514085584211192E-002 -6.431585835126299E-002 -8.189520619836178E-002
  2.889526949409318E-002 -0.241184728053944      -8.112653954863366E-002
 -0.100589815226811      -0.387517866099253       0.370751432276205     
 -3.060379096352228E-002 -0.146592217882409      -1.605517599006833E-002
 -0.152248269517157      -9.007695382060066E-002 -0.118675463425301     
  2.836520099952472E-002  8.413793727396687E-002  5.232667140681545E-002
 -0.333988486628241       0.122544477783552      -9.798664353784899E-002
  0.185503112814603      -3.180907502537131E-002 -0.753830567771963     
 -0.240563653331480       0.149623690575930      -1.531825499248529E-002
  8.716999346935399E-002  0.121577531096472      -0.122767313744034     
 -8.100659735526496E-002  0.159174890740986      -0.361821533687685     
 -3.663580547956557E-002  0.393221865438539       0.218625480767495     
  7.012943481353609E-003  3.517372178201268E-003 -4.705578213469071E-002
 -0.281453044956404      -0.128663183584609       0.123426369964399     
  0.212367385057333       0.144083596772937      -6.083181020453600E-002
 -0.144139020236630      -0.140192302943663      -0.145013686139822     
  0.262020295152526      -0.162265024009141      -3.432490563789002E-003
  1.011644487232608E-002 -7.024055738326603E-002 -0.115620971881956     
  0.303681439265288       0.174128709680359      -6.138420518264352E-002
 -8.246013120574387E-002 -2.511339095928445E-002  0.767343530186030     
 -0.188393096320454       0.859479107371725      -0.379670523900677     
 -0.118031219254349       8.875780682768090E-002  0.111744580425479     
  0.165455070802834      -0.137084409342493       0.379871823228797     
  9.220102902412472E-002  0.279049782381883       0.172133365276250     
  8.044094199578074E-003  0.176797625145204      -3.917051669758122E-002
  0.262956339643444      -0.197132162133904       4.257587032124819E-002
  0.233630783172259      -0.577970100690618       0.400025544812187     
 -0.360459905577261      -0.235364030117861      -5.134036261711467E-002
 -1.556666506901494E-003 -3.392833411758928E-002 -9.146609986251176E-003
 -0.117707543305385      -0.273112161755170      -0.116698179147688     
  0.535010197022132       0.210224855181550      -3.984819815280850E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.45076470062594      -0.864091857588173       -4.01252631642323     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.13050833559193       -10.5562320490317       -7.95990922687104     
**************************************************
     Configuration num.     38
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.306362206894033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93971292897532       9.748477097103730E-002  0.124437739482657     
  4.972540521492206E-002   7.96872168848322       0.104323111990379     
 -4.121032170949245E-002 -4.488513816231987E-002   7.93214223219571     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.192978478607967       0.221995915461622       2.187832650857511E-002
   4.23644007124058       0.178998596771507       9.284365134676528E-002
  0.266634133263581        4.11828162906690       9.476493371311448E-002
   7.84169787876763        7.78941034965969        4.27404368639219     
   4.16572459791572        4.21386646225109       0.179745905751235     
   3.81206091736170        7.83674858894573        4.16134434081966     
   7.76969144345809        3.90293120189620        4.17974005219163     
   3.86560053838374        3.78881763059237        4.14349933744556     
   2.00936122848525        1.99672469209205        2.09566810013800     
   5.98451134302290        2.03718635515528        2.15948925448730     
   2.02723909434320        5.99672592733521        2.14077355948580     
   6.00901372625952        6.06556303827922        2.18144096810123     
   2.01365363181835        1.97110547191769        6.05311389113293     
   5.99006433134575        2.01534419088435        6.12124959365002     
   2.02633300163244        5.93627113964696        6.10635366252732     
   6.00108378241969        5.98337192620460        6.17609928401458     
   2.28762131859895        1.65568021590028       0.225630754578906     
   1.81162163657993        7.90091626140259        2.51554575559793     
  4.041528820486810E-002   2.23951646141351        1.74640248450543     
   5.65661493193594        2.29813135538016       0.175965749750923     
   6.25399232397795       0.107473715870961        1.73476702399171     
   3.97869565389406        1.74608674793184        2.46010520353243     
   1.69304772419810        6.24307218804091       0.173721372716658     
   2.23824969593842        4.04657031966312        1.77916656498194     
   7.94135953583517        5.82053041122066        2.60613190998489     
   6.23673984200616        5.65196993304295       0.235814860845616     
   5.71489136840792        3.97044237245959        2.51959082724421     
   4.05745551330983        6.23427642900635        1.83510948033321     
   1.76646868404623        2.35685978002004        3.96866415443557     
   1.75941274436241        7.79726003295376        5.88668264112669     
  0.116300516669497        2.22296305280923        6.35267980451429     
   6.31847454791082        1.77773805200956        4.11981944092371     
   6.24560809856726       6.595838806526327E-002   6.39955892160247     
   3.90510074585516        1.65965543229565        5.76350051235977     
   2.35558489045273        5.73403256508194        4.10436148651377     
   2.27572188870914        4.06489219115510        6.34062283533748     
   7.94410918308963        5.76438465163412        5.89180624328992     
   5.75093732023132        6.41194368481180        4.17117931877715     
   5.72248490199834        3.95685255817738        5.82161024550074     
   4.04145588644771        6.18942669520068        6.50750851245022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.177808620814     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.375104989700036E-002 -0.206114863353574       0.296026761004810     
 -0.200772206829620      -0.234923627617779       0.157379572063797     
 -9.719769540622678E-002 -6.335941404091484E-002  0.205748456133726     
  0.248365164799050       0.123380848389463      -0.210549136164629     
 -0.170177043838861       0.112724040743611       0.132699856501789     
  2.409704606044937E-002  6.955268116971958E-002  1.954375494307139E-003
  6.419463156332394E-003  0.155209759855831      -0.230854301016748     
  0.109429565703790       0.127981485272697      -0.243747157798798     
  4.642305586180896E-002 -4.341627680486708E-002  2.177666981013494E-003
  1.271984501967148E-002  4.068431811816535E-002 -0.138137067645798     
  3.973610035617126E-002 -0.284227542748972      -8.780795473602845E-002
 -6.447889176614882E-002 -0.437102441663913       0.284450720096900     
 -3.319736690950751E-002 -0.129578682065759       2.830255878374339E-002
 -0.154199468111517      -1.480781667041087E-002 -0.143244070264836     
  4.501773304773617E-002  8.231078272976128E-002  0.102646440841966     
 -0.288554492985489       7.884332295714459E-002  6.426560401291544E-003
  9.702583406842000E-002 -4.169283287357855E-002 -0.886440059855900     
 -0.187140100762367       0.170299774199697       9.714525921301174E-002
  0.169379798285327       0.159822027118007      -0.198106675930501     
 -0.163382779427604       6.421066982874286E-002 -0.370545095927756     
 -7.956307661057796E-002  0.406832309899576       9.520495789468604E-002
 -4.442187564285752E-002 -8.931581550986220E-002  7.336188291399404E-002
 -0.252438697182133      -0.120215810424761      -1.180175166794320E-002
  0.202376085587877       0.193322675263420      -0.133589222394819     
 -0.273693725030128      -0.207170201677565      -5.215772311977519E-002
  0.286831218450588      -0.123693603727574      -9.541505757101444E-002
 -8.929357399006466E-003 -0.224993620852268       5.231004626019892E-002
  0.322032010400544       0.275874732008141      -3.404575753536370E-002
 -4.894681240760324E-002 -4.468972343308598E-002  0.833092749309765     
 -0.162512838807222        1.10561219193627      -0.436378206981728     
 -0.117409268227982       8.552297862321333E-002  6.117915992627834E-002
  0.253485865372358      -9.891458805060858E-002  0.476330483861955     
  9.956346957995625E-002  0.208638257237946       0.213698395948625     
  5.516411098565757E-002  0.121416705146306      -5.055994636175308E-002
  0.344920734757142      -0.159462176593556       0.164669229270468     
  0.231621040437146      -0.780810704869292       0.376950578172485     
 -0.340255895682838      -0.299358546148966      -0.147893651247432     
 -6.949042998908210E-002 -1.899973499424085E-002  9.439848661725796E-002
 -0.131011173736222      -0.254970717470594      -0.203995276737555     
  0.364361217090726       0.298731436870559      -9.099897104713695E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.91814751819908       -1.38228468611026       -5.68249533599503     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.39078773591083       -10.8284246130603       -7.98040967013475     
**************************************************
     Configuration num.     39
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.306362206894033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94343799444210       0.102590071917427       0.124472193601590     
  4.971839852238377E-002   7.97190731078600       0.109575465938836     
 -4.118927355577288E-002 -4.486221309771184E-002   7.92809089403338     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.193270863197247       0.225439194899512       2.041128572880435E-002
   4.24087404415906       0.181150537071583       8.985071443416598E-002
  0.270861153304803        4.12062224787330       9.888058324703482E-002
   7.84351592069469        7.79574758967879        4.27905601947785     
   4.16819233660372        4.21540139263498       0.181135848941280     
   3.80999385601524        7.84285914373775        4.16314506744487     
   7.77032642395998        3.90707752063417        4.18094314912338     
   3.86998396747672        3.78817179154749        4.14328717380907     
   2.01350749625551        2.00208018801063        2.09257805783211     
   5.98482624998192        2.03976067338796        2.15993389397131     
   2.02764355450513        6.00025193723808        2.14222451599877     
   6.01337109770514        6.07268863839743        2.18840779927606     
   2.01331506828386        1.97455594443667        6.04955133516443     
   5.99193348575635        2.01649699489838        6.12040316477114     
   2.02714058647448        5.93590137268515        6.10808269565017     
   6.00399664775439        5.99094095414298        6.17429655214714     
   2.30266493518914        1.66768381422418       0.219701767869343     
   1.81185180530949        7.91213752467716        2.50149671091280     
  2.672982112367966E-002   2.23328435047524        1.76690323494470     
   5.67998061297217        2.30811706870524       0.175471741836596     
   6.26167135028985       0.115639377360959        1.75208134091477     
   3.99616795445185        1.75996590687697        2.43963665877237     
   1.68275311773099        6.24088433238699       0.198755826795034     
   2.24175802159634        4.04364559538631        1.79645477679012     
   7.96164983705129        5.83510483455548        2.60342650719675     
   6.24082638244576        5.65939797841332       0.252202173879722     
   5.72136362013907        3.98768593775083        2.50114763345520     
   4.04832094206162        6.22959882567509        1.83097911903169     
   1.76665059119731        2.34926180249667        3.97891617768365     
   1.75515727981210        7.78490473429225        5.88859437971658     
  0.115878721612429        2.22238451346794        6.35717062365102     
   6.30052702521072        1.77948067100994        4.11820964902763     
   6.24434401491029       7.488078597715540E-002   6.39067311355717     
   3.90534445330442        1.67007657021737        5.75900257529665     
   2.34922941282501        5.72995481218882        4.09084427862745     
   2.28123573307858        4.08334539411778        6.35373779509484     
   7.94763083725369        5.77318751880159        5.91245614719633     
   5.76138592593730        6.41758805490845        4.15750903065712     
   5.73025723462081        3.95898064386844        5.82943953576346     
   4.05476004094560        6.18578136982829        6.50821862456617     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.103304064622     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.521625454487830E-002 -0.223773221496095       0.371476223174053     
 -0.179704903098748      -0.236261437796759       0.204311896666670     
 -0.196698876502819      -5.495282374442639E-002  0.244564850485116     
  0.271650587264999       0.168755353367693      -0.292604218039722     
 -0.104866661140245       0.104235739787707       0.199742443879684     
  4.240135249549309E-002  8.489845758758374E-002 -4.792147456205634E-002
  2.762314150120944E-002  0.156894380399589      -0.258168657591289     
  0.121598339523033       0.144875341353374      -0.288069494936002     
 -3.001211711716001E-003 -6.138327031762342E-002  6.707994334416931E-002
  9.236099912662815E-002  0.150893386374122      -0.170453003491901     
  5.468177160248642E-002 -0.297607377229600      -6.355781647136094E-002
 -4.495384818297574E-002 -0.459258130960122       0.138023284131297     
 -2.352469798845493E-002 -0.121671932320718       6.092753777519600E-002
 -0.143721423562411       8.159364466020838E-002 -0.155258147123703     
  5.202515526569106E-002  0.126340322267710       0.137035557300934     
 -0.226115349166882       1.426192046841776E-002  0.119393314025502     
 -3.123047833968886E-003 -4.612118527131345E-002 -0.943599129555452     
 -0.130812621317878       0.155487585859294       0.198660300074286     
  0.176301640785646       0.203886875123811      -0.254466155425685     
 -0.227773455180121      -2.901601074328362E-002 -0.330713479362396     
 -0.109603349464960       0.360617902253860      -2.254305745178395E-002
 -4.115076219281468E-002 -0.167102040370703       0.181117131287044     
 -0.189570504099272      -8.129287626200417E-002 -0.147080514830168     
  0.171626340485235       0.186135436385543      -0.183210202847412     
 -0.364250921258848      -0.253238771247016       3.645249818328334E-002
  0.279375633588022      -6.610565024110228E-002 -0.161896413377336     
 -2.868831253689600E-002 -0.374699016402661       0.216354628307173     
  0.335653557300272       0.363374395360820      -7.254965843432924E-003
 -3.967335960368112E-003 -4.282721725109787E-002  0.805186088718867     
 -0.116145571534504        1.19102898999849      -0.445160847514729     
 -0.122389570911376       8.997360720139368E-002  2.161320066479829E-002
  0.306828827777736      -5.056939160402652E-002  0.482732909638370     
  0.107596256751100       0.109144863735318       0.236897178118947     
  9.270603941155567E-002  5.147809259874678E-002 -6.801290005503546E-002
  0.391850135862845      -0.100867249151936       0.240388683346469     
  0.225395172996486      -0.914688081685879       0.323540269199918     
 -0.327719082598345      -0.332041974398887      -0.252166868873265     
 -0.130314765863539      -6.354217501947168E-003  0.211399896379846     
 -0.143210370627254      -0.207380457825935      -0.284264767236288     
  0.193928756373845       0.387046967968591      -0.136988062941568     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.638467384547798      -0.768096113714178       -8.06431352894267     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.60239359660606       -10.6867928718682       -7.70965529831075     
**************************************************
     Configuration num.     40
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.306362206894033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94729960890402       0.107026690798774       0.123587013516514     
  4.971170737792631E-002   7.97537490672518       0.115111372124289     
 -4.116631411667255E-002 -4.483720631412683E-002   7.92367167261091     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.193792483766123       0.228259335952989       1.973987736217855E-002
   4.24471478309481       0.183203312634357       8.690866806410477E-002
  0.274418090884576        4.12308026885124       0.103562523638193     
   7.84626129045086        7.80143637343760        4.28338719727321     
   4.17042201964081        4.21675998023388       0.182724751639205     
   3.80851148974189        7.84862327329840        4.16479070844999     
   7.77084748527843        3.91124429464796        4.18092234555385     
   3.87429975437926        3.78679826329246        4.14247358930937     
   2.01803943826301        2.00764621670895        2.08990025660236     
   5.98605926154705        2.04227793604016        2.15899007549988     
   2.02887488465849        6.00221872083784        2.14285896000678     
   6.01801403707891        6.07709505302347        2.19649356618065     
   2.01319636908928        1.97787339507048        6.04651283341166     
   5.99306080530521        2.01786567318488        6.11783767409071     
   2.02731463839842        5.93674056854092        6.11132301198070     
   6.00711185687516        5.99837905218487        6.17213800240488     
   2.31613557758867        1.67959663739732       0.203326588689750     
   1.80951506550233        7.92571223842952        2.49155368562848     
  1.507033785166198E-002   2.22861504307017        1.78502551387660     
   5.70177054770677        2.31722978758751       0.173309657803525     
   6.27021762597198       0.126162706508420        1.76844519271399     
   4.01153092780336        1.76989143703866        2.42065631137604     
   1.66881799426634        6.23749379164313       0.221768518272081     
   2.25013997228813        4.04386410274631        1.80912174153013     
  3.191804197378926E-002   5.73839933425756        2.47490499644907     
   6.25060769637628        5.66554467356210       0.266441490219592     
   5.72766255806983        4.00186578816475        2.48447116471594     
   4.04256561642481        6.23096286932432        1.82931620140812     
   1.76731352913311        2.33893473654749        3.99605643083974     
   1.75107888904598        7.78547661516261        5.88413018647070     
  0.118439221667762        2.22321560172564        6.35983750851225     
   6.28870655938956        1.78102979494653        4.12018645434602     
   6.24557020419343       8.605278547950736E-002   6.38346220295269     
   3.90188654251005        1.68215271253549        5.75374481414511     
   2.34659058511418        5.72372976394332        4.07795592366915     
   2.28979148985958        4.09128702206491        6.37155605607719     
   7.94769000651497        5.77855980738996        5.92933306349254     
   5.76923809971094        6.42162082057969        4.14461891894579     
   5.73678909879128        3.95670999327245        5.83268256906625     
   4.07125613808606        6.18632557245109        6.50425445369382     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.068565896880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.130617094096226      -0.200127941164872       0.435458182078253     
 -0.141483993258379      -0.209599624467751       0.235975714397734     
 -0.285738385513109      -8.820444169979220E-002  0.268491143934649     
  0.285475212420730       0.239884816444644      -0.369569722747440     
 -2.079069492703751E-002  7.743735171399745E-002  0.244656986516824     
  4.219399762495620E-002  0.116769631035973      -8.749094411992636E-002
  4.766478411837462E-002  0.118829621089236      -0.259253115276747     
  0.139106377326333       0.139414835319468      -0.310323421616420     
 -5.230744267436271E-002 -9.613188536355774E-002  9.593709107500337E-002
  0.171160263427949       0.242856379210168      -0.167697473223690     
  5.729521879570598E-002 -0.260626905217139      -7.631958064616142E-003
 -1.905389668842760E-002 -0.435114571123550      -3.963138550296307E-002
 -2.927957634678151E-002 -0.108822206354201       9.005092681910772E-002
 -0.115347801241443       0.165624267308406      -0.152205210372186     
  6.909721466885238E-002  0.159623441445627       0.125889274656585     
 -0.160545275807316      -5.587792534072509E-002  0.212910486923439     
 -8.480495329173231E-002 -6.272377781075585E-002 -0.861215548945503     
 -7.529687065832355E-002  9.944393118869747E-002  0.265163966379023     
  0.218573181213690       0.258193611070990      -0.290083521436223     
 -0.283626366892805      -0.102546135527699      -0.301159537496918     
 -0.130949355153276       0.252126430799369      -0.128840092571185     
 -6.210312583412299E-002 -0.221410131336190       0.257192434777099     
 -8.364970392196353E-002 -3.444273344496181E-002 -0.184057024313488     
  0.140966356343814       0.127840654277757      -0.211625914271981     
 -0.355419974017590      -0.284455697681527       0.119484699630433     
  0.223709615492753       1.359714284431740E-003 -0.207713254696028     
 -5.565395460807684E-002 -0.489078430906873       0.355899398780761     
  0.256778558588987       0.418944235249908      -7.406724452107440E-004
  3.076184895257136E-002  3.748166346049142E-004  0.684373856968232     
 -6.541108337439906E-002   1.09401168096972      -0.402508303901819     
 -0.107964879157356       9.800846329148907E-002 -4.065465700113280E-003
  0.320822773864414      -6.823077229029764E-003  0.446239559497346     
  0.107910907808034      -4.127786778053730E-003  0.255100302607147     
  0.133860764912501      -2.854088387607488E-002 -8.836727409419290E-002
  0.387640731660226      -2.526735074933339E-002  0.225482849575206     
  0.196978620121631      -0.883782981777340       0.242458309677714     
 -0.252713776188031      -0.342803148292353      -0.338458481796875     
 -0.159935225788870       3.076171551536063E-004  0.338308977763897     
 -0.156297172766630      -0.124448378266177      -0.344372531915501     
 -1.740503092556454E-002  0.451222760032740      -0.144643681191120     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.743183269560481       0.606693362796135       -10.7073391173720     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.06452847495890       -10.2327771456265       -7.35151834133632     
**************************************************
     Configuration num.     41
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.306362206894033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95101381883631       0.111556127113632       0.122663816031618     
  4.970631149037739E-002   7.97887067195364       0.120430679844626     
 -4.114426072213683E-002 -4.481318636914659E-002   7.91942684619512     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.194159885150575       0.230176261683814       1.990156475169431E-002
   4.24859888714592       0.185425410195859       8.424557711578455E-002
  0.276804007712807        4.12545961535846       0.108440293953835     
   7.84947477761348        7.80719705568025        4.28717526485050     
   4.17254973522750        4.21743080877899       0.184591530975792     
   3.80679335292476        7.85481097034785        4.16679930191392     
   7.77228511571905        3.91627990847412        4.18065224079232     
   3.87848692936002        3.78597920337331        4.14143119905191     
   2.02250786071139        2.01315438200758        2.08791522316747     
   5.98823867783987        2.04551738939525        2.15726957196826     
   2.03029421866766        6.00295120588215        2.14313175461622     
   6.02179520519224        6.07942783277877        2.20478356414780     
   2.01232208324826        1.97983473238673        6.04399774400240     
   5.99386973088379        2.02064396035016        6.11435219731909     
   2.02696543202346        5.93853840503175        6.11591621056955     
   6.00980175043818        6.00471026651751        6.17029907360455     
   2.32810182656447        1.69170982608842       0.178931689421441     
   1.80574715102916        7.93978740832639        2.48615971136476     
  6.412805660314377E-003   2.22732067043824        1.79744772627297     
   5.72055616563464        2.32408105235820       0.169164180780305     
   6.27850870377442       0.136829770481250        1.78307631887184     
   4.02652911062937        1.77934734072803        2.40345795964410     
   1.65389041323480        6.23316225480429       0.243345960569986     
   2.25967875074177        4.04754251767467        1.81865851730522     
  4.180175342328448E-002   5.74104194026739        2.47185115433572     
   6.26348828756651        5.67128406448362       0.278394817683591     
   5.73489368277763        4.01130097917838        2.47446829599478     
   4.03860717213111        6.23850484592107        1.82678909082917     
   1.76817658294533        2.32880643351823        4.01884320325743     
   1.74675474528932        7.79855012940117        5.87404582554714     
  0.123429601238474        2.22546040778536        6.36136283666811     
   6.28314530327914        1.78178591798431        4.12761790134514     
   6.24848253213459       9.755669844982293E-002   6.37929876615889     
   3.89617409887967        1.69482229983834        5.74920839188326     
   2.34846533070826        5.72037125683720        4.06585485042082     
   2.29926262237798        4.09081148288601        6.39221576476198     
   7.94411409023762        5.78034704093007        5.94350302588242     
   5.77517821236836        6.42451137653647        4.13374529315743     
   5.74247972322589        3.95104357460385        5.83152551718767     
   4.08964533479547        6.19053515573008        6.49688288655942     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.064635689676     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.153371567624929      -0.170736687715645       0.476239495843078     
 -0.113009714424747      -0.168357385173972       0.256508973705396     
 -0.341290440224051      -0.127031104590900       0.277107729713812     
  0.294157711324080       0.308251796436065      -0.434782010081097     
  4.724429505792056E-002  5.325285333544776E-002  0.273210637470321     
  3.153103832769567E-002  0.131831838642697      -0.116848547501748     
  7.009134180070641E-002  6.299774152122933E-002 -0.245035918168245     
  0.129937071415045       0.140905688564578      -0.302965640700200     
 -9.104958720418464E-002 -0.128421555993565       8.891614377587521E-002
  0.260095936372464       0.301531971650667      -0.127862235084010     
  4.870698066689768E-002 -0.174931527016098       7.271549140275724E-002
  1.089346981163874E-002 -0.383756277212247      -0.220497655756090     
 -2.536549807133006E-002 -8.445502263764143E-002  0.116279695442275     
 -7.386558024636834E-002  0.200733618134471      -0.131087531644595     
  8.583811390918104E-002  0.203550346993434       8.953943378854951E-002
 -8.439725513239422E-002 -0.109493549131967       0.278639889691691     
 -0.148066205132724      -0.103719218978045      -0.670066321901109     
 -2.427141400639107E-002 -2.036664103824110E-002  0.292010480777508     
  0.245767175284786       0.286926369511446      -0.292788458030990     
 -0.332113901979696      -0.143880609730651      -0.265536612998416     
 -0.141317773782182       0.129625212054024      -0.217242748508168     
 -0.104490922140980      -0.255334711384442       0.308344345208893     
  1.228718325318351E-002  4.360200154654341E-002 -0.353127252770332     
  0.124164389488268       8.141240468169308E-002 -0.223220209822833     
 -0.354488029231777      -0.301708826848850       0.198320083815820     
  0.135831647435896       5.596148379634128E-002 -0.243109120564210     
 -9.009153336145936E-002 -0.542924139190851       0.448205034062884     
  0.221880250272018       0.438223491337318      -6.634499162349718E-003
  5.819087043646640E-002  7.244244229251855E-002  0.491539330596793     
 -1.073660564437234E-002  0.806448278266657      -0.317019292753273     
 -0.114407273654962       0.105542888316739      -1.295619031656082E-002
  0.317490152464753       2.950736110554837E-002  0.341003609559780     
  0.101591946345185      -0.130551922552223       0.264671473826023     
  0.190609937805979      -0.112633892214924      -0.119509262814870     
  0.383180268098230       1.876259021399617E-002  0.334417628798806     
  0.157745532966550      -0.696556020511635       0.136514564197047     
 -0.141927607782990      -0.324608396102807      -0.418505993730695     
 -0.185299275438968       4.960894849245301E-003  0.474088692845812     
 -0.176295933042209       2.026201055875832E-002 -0.378377677516579     
 -0.241495719423440       0.483806440120049      -0.125364621102637     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.27470651196033       0.217905953649840       -12.8352169085374     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.79524830593807       -9.98664966269515       -6.86185007189754     
**************************************************
     Configuration num.     42
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.353195807588880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95473380246923       0.115427610256147       0.121122026333166     
  4.970540713416991E-002   7.98217624839057       0.124646976174217     
 -4.112081043370361E-002 -4.478764496610486E-002   7.91491314633685     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.194517367107965       0.231492575081283       2.045607406341283E-002
   4.25212760551693       0.186827147315295       8.153412053948041E-002
  0.279001490357828        4.12745907340038       0.113173227427785     
   7.85322827594416        7.81293196699132        4.28832752607496     
   4.17463933260171        4.21735464304383       0.186386813216526     
   3.80548696528211        7.86021916690036        4.16738221564507     
   7.77400490630333        3.92116870726101        4.17878387767408     
   3.88302074039590        3.78523887372989        4.13798749442370     
   2.02664574032634        2.01823397324355        2.08615445702447     
   5.99112062457880        2.04940700738970        2.15478102592519     
   2.03211604387671        6.00193899861246        2.14301072294365     
   6.02538981803424        6.07983853241339        2.21081808312717     
   2.01112346899894        1.98153659085970        6.04167254614044     
   5.99382839079531        2.02334818992345        6.10895676190327     
   2.02597349730479        5.94110376871227        6.11967107510359     
   6.01205202065445        6.01044917094889        6.16737928533227     
   2.33700669389916        1.70227105306008       0.145980059388960     
   1.80076639620859        7.95129946840977        2.48376452875362     
   7.95555884157147        2.34597718424490        1.92558977305036     
   5.73489696189437        2.32691919050472       0.162563345927867     
   6.28526569356525       0.147385129027126        1.79295272735774     
   4.03916500014900        1.78483827810322        2.39089286878763     
   1.63988961846013        6.22947833997793       0.261314609201725     
   2.27078388964850        4.05423998226437        1.82363079933156     
  4.800317243466726E-002   5.73844911832919        2.46864368417835     
   6.27703633297868        5.67806460853295       0.287684329817991     
   5.74265069766024        4.01317604041859        2.46981224406693     
   4.03809979641437        6.25210228532704        1.82391567917937     
   1.76868562159810        2.31936963294944        4.04422792452720     
   1.74248127237138        7.82018274271354        5.85731860150125     
  0.129564335257928        2.22961302673110        6.36143892107136     
   6.28334239398618        1.78167029460739        4.13707414444177     
   6.25303952892279       0.106789747232079        6.37538801330194     
   3.88860093954942        1.70699735727488        5.74449480764666     
   2.35422300099627        5.71864453831805        4.05523466852727     
   2.31030696030981        4.08193491190571        6.41319284310407     
   7.93775222834656        5.77741158990501        5.94928770309733     
   5.77785235991807        6.42518211109251        4.12610177477205     
   5.74674726866757        3.94177465171395        5.82424446500295     
   4.10690898820006        6.20051561817935        6.48406147167216     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.079133998683     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.160154609742642      -0.115456536902893       0.508340142171389     
 -0.104479718632526      -9.560465543387399E-002  0.263312264802539     
 -0.365370086109138      -0.183871718194800       0.277659292953193     
  0.303940353343801       0.372162258590801      -0.494162736500986     
  9.531219771243239E-002  1.939578016692810E-002  0.280421684049128     
  1.907673940160125E-003  0.151449792123344      -0.137270397175970     
  0.109293749254579      -2.206585883769887E-002 -0.213167333587284     
  9.016441490578128E-002  0.123708982730588      -0.268629182741652     
 -0.128950057757832      -0.175631180843289       5.770711146229766E-002
  0.337973723072002       0.303145820886314      -8.259898169286223E-002
  3.882699447850009E-002 -5.117883374995305E-002  0.160330941406731     
  3.810041121238646E-002 -0.307701006211256      -0.351982627498905     
 -1.347817206090518E-002 -5.460037410787975E-002  0.119110399682361     
 -1.864934524045286E-002  0.185217086081520      -9.679346776029704E-002
  0.107720804171871       0.220953334921454       3.250157696814308E-002
 -1.311777354501845E-002 -0.159523177404454       0.314551610037799     
 -0.171193840639724      -0.179980526033844      -0.438213469199197     
  2.021364061486550E-003 -0.266509529390292       0.288469396277210     
  0.308279386998726       0.288353853258059      -0.279068383024871     
 -0.375193955898673      -0.144624310665365      -0.217966421158393     
 -0.132775949297955       1.169205719432510E-002 -0.270323609764731     
 -0.194624250553623      -0.252510459591617       0.316575214217998     
  9.149991930267554E-002  0.130532295513014      -0.562088417593111     
  0.130040266000325       0.146168693121045      -0.225357552008493     
 -0.350262048560447      -0.293565355186044       0.256216625224915     
  3.834940018617633E-002  7.772897675723918E-002 -0.297051160606778     
 -0.134920938326488      -0.518319111164007       0.485516909312712     
  0.192861440863745       0.406144354209100      -1.200861727817460E-002
  6.275567577604999E-002  0.180113343464461       0.328256923626516     
  3.033759375895543E-002  0.435347702527486      -0.198789432018555     
 -0.147746761911390       0.106429813333789      -3.841082886833845E-003
  0.302801121248782       4.735760915620351E-002  0.198777309003836     
  9.614317287313574E-002 -0.234641933612639       0.268089524986265     
  0.277706408993058      -0.189775956916590      -0.160464982652985     
  0.366763083871499       3.070206316600509E-002  0.465997253978310     
  0.105550974512994      -0.398922529182640       2.223670503801580E-002
 -4.421383079745518E-002 -0.278312969378986      -0.465002271188087     
 -0.183593984443015       6.464269295106361E-003  0.568740494055072     
 -0.202065548679692       0.215658622024354      -0.370793952071394     
 -0.405032223121649       0.468973339685271      -7.118933853464154E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.13859333280614      -0.485738964498899       -12.7044273852628     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.95053386833212       -9.93503632723097       -6.46160482612253     
**************************************************
     Configuration num.     43
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.353195807588880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95790220278780       0.119413540888256       0.119546022091093     
  4.970873266377219E-002   7.98548731637697       0.128050187444267     
 -4.109606579011127E-002 -4.476069378735981E-002   7.91015030964131     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.194943005698872       0.232378692200790       2.098065663629116E-002
   4.25504324899975       0.188426894308787       7.961181639446545E-002
  0.280105861763637        4.12902978024702       0.117605308890704     
   7.85698367383877        7.81927530179868        4.28792802982641     
   4.17652808756752        4.21685552097096       0.189155001728883     
   3.80482199796510        7.86630062122769        4.16622525231608     
   7.77551738950135        3.92608208316873        4.17598042391895     
   3.88757429974727        3.78517602894474        4.13343984225581     
   2.03089374693393        2.02305136692423        2.08483487716353     
   5.99520712087288        2.05448782302887        2.15104000445465     
   2.03312457987839        6.00009797472363        2.14197270854751     
   6.02880736650362        6.07892570975197        2.21401558211641     
   2.01014764941510        1.98266812098712        6.04038169244039     
   5.99243021862834        2.02652547366933        6.10212409999908     
   2.02528908687714        5.94537725999086        6.12307128767671     
   6.01398472235529        6.01621311854025        6.16487861289361     
   2.34273792985233        1.70980690082168       0.106726025864815     
   1.79356087148816        7.95940146897862        2.48522247246454     
   7.95650890355721        2.35738929858930        1.92744495094014     
   5.74401895297969        2.32574950336625       0.152334637844219     
   6.28981752347981       0.157538716199821        1.79919295683276     
   4.05009274279830        1.78784792064578        2.38380543610812     
   1.62732226689944        6.22816586425150       0.274493337408711     
   2.28354909101811        4.06301534577200        1.82579006656413     
  4.953546285515469E-002   5.73023417547140        2.46807111175766     
   6.28973359897198        5.68671619428350       0.294739260076225     
   5.74880461518905        4.00987213996986        2.47295271606695     
   4.04033307124661        6.27104082402198        1.81960713463768     
   1.76900472869078        2.31109984156198        4.07187091243741     
   1.74025653655480        7.84614148020927        5.83582727332175     
  0.136176583555081        2.23473077528706        6.35922209696200     
   6.28685981338040        1.78238657256368        4.14873308827692     
   6.25570687345401       0.114838873762972        6.37491893005428     
   3.88203215849635        1.71667851242809        5.73899178614744     
   2.36448159681512        5.71810580858309        4.04725505431877     
   2.32179464247031        4.06782251642338        6.43519152866899     
   7.92774478954160        5.77008288689759        5.94761123460087     
   5.77862493240033        6.42470430041922        4.12264742508575     
   5.74808417230394        3.93205548043061        5.81395725640798     
   4.12107217115443        6.21727346835852        6.46829774575973     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.097001130962     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.190766288125990      -5.123717531102159E-002  0.508830974410749     
 -7.713574578863668E-002 -3.854830592575786E-002  0.231302063768910     
 -0.370447171476874      -0.233601802541057       0.238022321835224     
  0.277319800581664       0.413599125729957      -0.521433794421049     
  0.147845297476840       1.678135035778940E-003  0.236917468210014     
 -9.495242236934848E-003  0.149090637664918      -0.119802019318890     
  0.126181923949832      -0.102739151253993      -0.146029841617205     
  6.047561777163228E-002  0.102917832596996      -0.192897030136898     
 -0.151930604673843      -0.211884087562948       2.232663543773744E-002
  0.386332743915829       0.255663737143757      -2.111006895987499E-002
  4.941582491964845E-002  8.431975806104175E-002  0.270399389756631     
  4.526307066477565E-002 -0.217892686636323      -0.388194081863153     
  1.733586624237628E-002 -1.448087596082553E-002  6.599146032615870E-002
  2.908964073124895E-002  0.128945780762818      -5.490825873515830E-002
  0.135431527165106       0.186976405422799      -3.729865831089844E-002
  1.242355974590483E-002 -0.192554487535632       0.308299297882897     
 -0.178220631397362      -0.262694929862770      -7.100729546332388E-002
  2.394328264431103E-002 -0.425725146651463       0.242836976426144     
  0.419867550951560       0.268743870266742      -0.265032117419188     
 -0.408893258530751      -9.528841878835743E-002 -0.151566261133628     
 -9.966845180760445E-002 -8.344600088554056E-002 -0.293968845847454     
 -0.356143845240138      -0.229417883787146       0.283334426598534     
  0.149248664426030       0.198948042569127      -0.739656532701564     
  0.129144990898241       0.134402526993626      -0.219382124977356     
 -0.327326329748506      -0.262613447041508       0.276522851598911     
 -4.911205030140400E-002  6.375402197795199E-002 -0.349006511717326     
 -0.176680765027539      -0.436952890012338       0.452216075239660     
  0.172116260580885       0.332129720453009      -1.011265425435575E-002
  6.112393728017292E-002  0.291234522770189       9.401525599697270E-002
  3.727870838811605E-002  9.074554340455430E-002 -6.539880781085587E-002
 -0.220781278411680       0.104817509591174       3.343775717698426E-002
  0.298455302343976       3.609193925692532E-002  4.675228828878833E-002
  0.119222072952880      -0.317267619762373       0.256780007882067     
  0.368993367311136      -0.250891642789719      -0.201783664095542     
  0.319667641637807       3.734719050330685E-002  0.559921348655009     
  4.821194879392641E-002 -8.316120769476634E-002 -8.892906362959022E-002
  8.038484246180158E-002 -0.205579863059376      -0.474416419936993     
 -0.168042338408837       1.150488599035588E-002  0.593830402770759     
 -0.229830494183629       0.417614462572569      -0.332527095819279     
 -0.510797675427858       0.410515944393017       1.189706944734380E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.14876153625057       -1.32351510431136       -10.6681269996630     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.05757570400590       -9.98949268823248       -6.16254121334340     
**************************************************
     Configuration num.     44
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.353195807588880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96121372382586       0.123333761099231       0.117838160806227     
  4.971339705819995E-002   7.98844167138686       0.130757835227741     
 -4.107066193819277E-002 -4.473302461717824E-002   7.90526058885191     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.195280664900467       0.232980337093094       2.245665616910616E-002
   4.25757140866426       0.189838374328354       7.824892698378652E-002
  0.280379386843464        4.13012476823520       0.121832803722849     
   7.86177430562302        7.82575836459100        4.28523171735357     
   4.17829378846987        4.21584226241893       0.192644784126300     
   3.80473495822435        7.87202089014567        4.16428736664156     
   7.77740473481481        3.93061820996710        4.17244368838108     
   3.89207077128857        3.78473454940025        4.12836955904996     
   2.03452560766433        2.02703471905571        2.08290547723485     
   6.00045694801413        2.06089203913973        2.14746184313368     
   2.03447545667356        5.99871920376267        2.14143549478880     
   6.03295009836629        6.07656050970971        2.21471753157402     
   2.00978908470915        1.98289902795089        6.03889499521867     
   5.99136850045002        2.03008966526118        6.09507566129250     
   2.02535129491393        5.95032034359743        6.12513867218292     
   6.01618431978428        6.02078785300467        6.16266594766402     
   2.34594778608341        1.71337768759202       6.453418015698227E-002
   1.78761059362668        7.96442903806021        2.48843764316129     
   7.96251222526314        2.37246726229835        1.92545463088165     
   5.74623707745929        2.32187214297438       0.138307144362505     
   6.29354011222228       0.166432848536648        1.80165955539365     
   4.05618079219692        1.78940395869013        2.38122748359807     
   1.61664787788315        6.23020339641707       0.279970404999442     
   2.29892156086633        4.07155298678991        1.82464962159285     
  4.571818683727768E-002   5.71769207345003        2.47190394430352     
   6.30132880302588        5.69814507569905       0.298424604395236     
   5.75272647096231        4.00138652134810        2.48381778941420     
   4.04369643821568        6.29373178322097        1.81454045509813     
   1.76816738097457        2.30584570758511        4.10020232166497     
   1.73928441861210        7.87294556840310        5.81365506592040     
  0.142580327676416        2.24068005319443        6.35460673657737     
   6.29498403900162        1.78300944126343        4.16476975866624     
   6.25767539689341       0.121097904332689        6.37705704599251     
   3.87846508733133        1.72238273803154        5.73166978837524     
   2.37853095790022        5.71859600738429        4.04195329569632     
   2.33218436806272        4.05297806553000        6.45531556098438     
   7.91688397061539        5.75886714679225        5.94043126542184     
   5.77794734642625        6.42302115450836        4.12345102351097     
   5.74754332394301        3.92499496592327        5.79974777831479     
   4.12988005472931        6.23883604699858        6.45251157147666     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.107025751669     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.245258058344934       2.081530357740183E-002  0.471534889171913     
 -3.270423918987704E-002  1.881397999921263E-002  0.174539588898635     
 -0.361660207708113      -0.271446878753671       0.164295779009390     
  0.196323512205690       0.445379520148587      -0.501233972908558     
  0.204672357460372      -1.448558347580164E-002  0.154992439343536     
  1.873290867297377E-002  0.143933941897698      -8.207677239369571E-002
  0.120213321229430      -0.192568817021881      -4.592028732213310E-002
  4.376991595787320E-002  6.915138637245703E-002 -9.632689400185535E-002
 -0.168314295005153      -0.236221714452337       1.515658128172468E-002
  0.392260696350079       0.145190445026018       4.100901722313235E-002
  5.647224686333236E-002  0.203153024033334       0.335545035849934     
  9.467834948308784E-003 -0.105237471717902      -0.338277618518137     
  5.628671053118225E-002  3.659823228541191E-002 -4.076409377102280E-002
  7.291844235272682E-002  5.443707278743047E-002 -5.525417282511601E-003
  0.151208696088814       0.146173264200569      -0.100803826259379     
 -2.014764045847373E-002 -0.190731288871274       0.267576395899797     
 -0.169061757707843      -0.347713288906919       0.333560572109767     
  3.244467275347149E-002 -0.401411691653150       0.169551385983828     
  0.458891541496242       0.233006182248721      -0.255853408200068     
 -0.423849007626504      -9.516130021661819E-003 -5.618442735092191E-002
 -4.945291445308798E-002 -0.127289069674051      -0.281294986563095     
 -0.440278231405755      -0.202229037574990       0.237180916351114     
  0.186607094461678       0.222556134723718      -0.798962988268299     
  0.103190499891235      -1.221304446711252E-002 -0.194437885129921     
 -0.251860642068735      -0.207882513900035       0.247122326176436     
 -0.118295697532458       1.051791105415473E-002 -0.361570079398056     
 -0.204720161651371      -0.307987052852748       0.351211269474113     
  0.170812540869076       0.222078088696366       2.049901517300160E-003
  5.816445872629915E-002  0.387606629071662      -0.140623942679379     
  2.595578906752733E-002 -0.166108664166637       5.344368590305201E-002
 -0.324695966684815       0.105446437447236       0.101359189102964     
  0.305129152083749       4.268588992175843E-003 -0.146570441301587     
  0.163199101909364      -0.380563585479618       0.236151289420834     
  0.443939892789165      -0.284538272276684      -0.236737887696789     
  0.243125363914795       4.980988690581496E-002  0.601556229632907     
 -1.867315382401264E-003  0.138361395810632      -0.184036827843684     
  0.235474480492152      -0.116490092175070      -0.454686647814602     
 -0.139923654669701       2.250645263903709E-002  0.530574276213093     
 -0.255053686049699       0.582320341966938      -0.261286514331201     
 -0.551255181687551       0.321872303442486       9.342387217035443E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.37140832482041       -3.23241904073726       -6.32648570004758     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.58866184368341       -9.94386304316874       -5.96168178448433     
**************************************************
     Configuration num.     45
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.353195807588880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96469894554466       0.127641859352276       0.116472526758283     
  4.972090381761116E-002   7.99145650633580       0.132988537313375     
 -4.104423706153944E-002 -4.470424337524008E-002   7.90017434173345     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.194689170401468       0.233032715053755       2.449783075159387E-002
   4.25960250823179       0.191223757501339       7.672101425776415E-002
  0.279505691755289        4.13124253545125       0.125437108493186     
   7.86738680687224        7.83305075467466        4.28139054782788     
   4.17987758818474        4.21497681837326       0.196161375526663     
   3.80478309236319        7.87805384507907        4.16152470198388     
   7.77962080450691        3.93576851757976        4.16886695290484     
   3.89624594026385        3.78485458157559        4.12269035784593     
   2.03766020478468        2.03013782916082        2.08044285910420     
   6.00753666264682        2.06858268476262        2.14428406671071     
   2.03626375315994        5.99870325217250        2.14183008337149     
   6.03713973128677        6.07383458934395        2.21419769702309     
   2.00941824949209        1.98294969941274        6.03772593154180     
   5.99081905674196        2.03375229210973        6.08855963782528     
   2.02605594761986        5.95637725802027        6.12596275199053     
   6.01840563724937        6.02431387487642        6.16132375846291     
   2.30413249203670        1.66784580882380        7.92317286235345     
   1.78181458659000        7.96523114843382        2.49390839404175     
  9.507653074084101E-003   2.26292143240455        1.80471162767141     
   5.70124909859509        2.27197940848789        8.02062697060103     
   6.29613212046959       0.173045538513628        1.79938132617680     
   4.05807344107862        1.78964125246658        2.38136287653175     
   1.60863683311111        6.23743124341532       0.276735625599426     
   2.31624816494194        4.07955857211334        1.82115732633936     
  3.869464429446606E-002   5.70139323406945        2.47926725114700     
   6.31106618942004        5.71155975897593       0.298852395201699     
   5.75509135720893        3.98985416618991        2.50096838405249     
   4.05002571776127        6.32001305408773        1.80802613525681     
   1.76880748954839        2.30571421769123        4.12741750916420     
   1.74008300222068        7.89767288428285        5.79209935894655     
  0.148260843997296        2.24794357504674        6.35010267036819     
   6.30753720749678        1.78484067847344        4.18090041738461     
   6.26036615828370       0.124911958309008        6.38317964747518     
   3.87901592849332        1.72376699166263        5.72265723316525     
   2.39517117776292        5.71967094720087        4.04055534690096     
   2.34271015908889        4.04140028348907        6.47125199176249     
   7.90830587189324        5.74510573849883        5.92612766360884     
   5.77505817198125        6.42134247633308        4.12942442365524     
   5.74373321861281        3.92409296784018        5.78103664735561     
   4.13095073041034        6.26408930015601        6.43885626967990     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.117847402071     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.276964464817695       0.111039965731884       0.419000180518884     
 -1.435283494076322E-002  9.941438357321547E-002  0.108072874102707     
 -0.314230891059430      -0.304376986720973       8.382383084761784E-002
  8.859452321190781E-002  0.457971934259549      -0.458885298659897     
  0.252885060554979      -2.578530608669927E-002  6.093507363077507E-002
  6.194426950969455E-002  0.150998201432876      -3.404911109627136E-002
  0.137946970149248      -0.313728510540704       6.419510738323279E-002
 -3.388279142836110E-003  9.954461643113685E-003  1.127004456489908E-002
 -0.168060565003988      -0.247919712083200       3.081947914743966E-002
  0.349922643564024      -2.258598795534807E-002  8.352223782681759E-002
  6.265800377209141E-002  0.284699281002210       0.337602454646233     
 -4.606568815213281E-002  1.283113393595736E-002 -0.227356358072194     
  0.128195378446052       9.176057675666856E-002 -0.221731401009056     
  9.813506993840085E-002  1.522580967656725E-003  1.444411432225383E-002
  0.163745397073277       0.105069362254026      -0.166867032637962     
 -0.113012934280741      -0.157576023659848       0.198037708832644     
 -0.121273587698068      -0.457872477582281       0.681614726255218     
  3.700595358839646E-002 -0.237752982381874       8.186482753314574E-002
  0.504134876084530       0.183058345216301      -0.256128843744548     
 -0.418118614116815       0.110119664689185       7.175492802550322E-002
  1.983832598232950E-002 -0.123776519354564      -0.231807685403145     
 -0.536953398198289      -0.168686309178014       0.172204949713293     
  0.218768933017725       0.186350613559264      -0.722066539852467     
  5.704840160331997E-002 -0.219509742979254      -0.164817354683630     
 -0.177606659454455      -0.119129174798734       0.165043790165650     
 -0.162619718393535      -7.426873755016701E-002 -0.340487608592715     
 -0.214166566528210      -0.130860367325185       0.187846174985056     
  0.178497535076324       6.893937982856403E-002  4.245156708219287E-002
  3.043535401733383E-002  0.482974466986814      -0.277520348499583     
 -5.430268349270196E-004 -0.359611496256115       0.152378600465414     
 -0.423911866607920       0.109288668384658       0.182551404089929     
  0.319687682601036      -5.589694452233227E-002 -0.313483166749397     
  0.213966068325071      -0.454010679979828       0.184447236951878     
  0.451989653475911      -0.295253958454288      -0.261344945965027     
  0.137850769237635       8.014881973244577E-002  0.576833987220950     
 -5.540947181591138E-002  0.289564627404172      -0.246330536712593     
  0.353563530533456      -5.902237995785732E-003 -0.382503019954950     
 -9.457154170009560E-002  4.201586967607934E-002  0.382613983874503     
 -0.255283068357773       0.695303599641234      -0.141979467653348     
 -0.471575941751107       0.209318190628661       0.155255840032833     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.32584605526439       -6.31108954854198        1.11064997291241     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.980114991242203       -9.73200644474176       -6.07947673735975     
**************************************************
     Configuration num.     46
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.353195807588880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96843877006989       0.132410204465446       0.115025614220002     
  4.972779274439900E-002   7.99384231661213       0.134570008067385     
 -4.102250794157731E-002 -4.468057662115938E-002   7.89599193153269     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.193261559070333       0.233004012024642       2.677616568928688E-002
   4.26188758899840       0.192354737816029       7.520652331250550E-002
  0.278167685103748        4.13192895732114       0.128321881949702     
   7.87292922838820        7.84060741120518        4.27679409398723     
   4.18150841057296        4.21386108124188       0.199594209709279     
   3.80516076994390        7.88323870806571        4.15844423300235     
   7.78199020989626        3.94052876330869        4.16535157872657     
   3.90087803137786        3.78565479526505        4.11681389026416     
   2.04084401637416        2.03201294400002        2.07824946701434     
   6.01539668394490        2.07647287221505        2.14156207742915     
   2.03899921157089        5.99928570879269        2.14370109943422     
   6.04140268046864        6.07123676630112        2.21231146610931     
   2.00951482572983        1.98283731649646        6.03710453544475     
   5.99185456042680        2.03758607928268        6.08248943143123     
   2.02750965517539        5.96239753523234        6.12618721946405     
   6.02106211115283        6.02670253300214        6.16049879304344     
   2.29976748401662        1.66082723208408        7.88325142051226     
   1.77851204728778        7.96242209637587        2.50058051473446     
  2.278761022952637E-002   2.27852684695566        1.79833829607534     
   5.68947858827435        2.27019286612746        7.99631425942713     
   6.29894962479236       0.179075143490356        1.79189419947194     
   4.05459339376190        1.78778477457163        2.38612004737573     
   1.60455739519477        6.24702706310483       0.265762014014246     
   2.33497808743049        4.08379009666006        1.81629232075780     
  2.949909540472571E-002   5.68434612044984        2.48824836321528     
   6.31767224866429        5.72454662733230       0.295374867182613     
   5.75535433930974        3.97736780486288        2.52203648535788     
   4.05944036587420        6.34870047474572        1.80186983241088     
   1.76948206702061        2.31141676528556        4.15185592135470     
   1.74155122504911        7.91695043075423        5.77214237455269     
  0.152771687911882        2.25565919558783        6.34794916626979     
   6.32499496250400        1.78728342644900        4.19640153792218     
   6.26611169685919       0.125736555631205        6.39113788829783     
   3.88207280767689        1.72343816042368        5.71304856080151     
   2.41373459445119        5.72073313086925        4.04317711235204     
   2.35212989881842        4.03544940627852        6.48331036532975     
   7.90695053808860        5.72970280150660        5.90627746826860     
   5.77079027019867        6.41933320933390        4.13844406055786     
   5.73604776343899        3.93148915842862        5.76153864017854     
   4.12437356925641        6.29010833308465        6.42663506374453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.130347583305     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.357887427961383       0.131581534431013       0.407164561437394     
  7.163595743634284E-002  9.814298330428087E-002  7.788004559619015E-002
 -0.285472918416323      -0.256813996987426       4.542957553751244E-002
 -4.954390895760388E-002  0.412443322909088      -0.450222568102535     
  0.321375024731242       1.182367636300004E-002  7.014393616641768E-004
  0.146307402476590       9.715338962091481E-002 -3.126988542921373E-002
  8.284006029534409E-002 -0.349663678255771       0.132761391059559     
  4.193787604000375E-003  1.086758142060925E-003  8.044192146073957E-002
 -0.155137703306549      -0.253388933699610       6.954645574371389E-002
  0.283719206415238      -0.197824814072491       0.104734098131639     
  7.130709025054616E-002  0.324597008232929       0.279029821422370     
 -0.112817558877278       0.131412403876608      -8.528882081652653E-002
  0.200128517553140       0.151659489113680      -0.430625792750930     
  9.666075988254311E-002 -4.500010243986467E-003  2.083213571977236E-002
  0.177136509414237       6.913067240589012E-002 -0.234934263345941     
 -0.220397627357614      -0.110197074386871       0.100259742442779     
 -9.085818334507445E-002 -0.491093427827484        1.00626491085815     
  6.220895659508136E-003 -3.051356638091073E-002  1.422660937493308E-002
  0.496617035320089       0.119791644555883      -0.251365750209866     
 -0.396313874202092       0.217775171259986       0.172282083363179     
  9.956143032530652E-002 -5.474626702625053E-002 -0.171965939850521     
 -0.571972046998775      -0.138269837963286       0.101125492821403     
  0.223815847353410       0.123039575296029      -0.565526441102779     
  1.604239338282570E-002 -0.377917245191358      -0.139924084921181     
 -0.194453794839510      -4.718961843405284E-002  7.450816194308656E-002
 -0.163915524975410      -0.180613255748450      -0.330659402800424     
 -0.207985455284822       1.510722399118709E-002  8.769767596308532E-003
  0.271077000414317      -7.806519739934800E-002  7.809273368230381E-002
  2.617124786355421E-002  0.490102383394083      -0.414399538735820     
 -1.629139521090251E-002 -0.313533322959234       0.259312787499039     
 -0.522644733183234       9.965675994429959E-002  0.237773335514432     
  0.339092948509724      -0.124837617796300      -0.411411391421734     
  0.262144117219836      -0.417793208957539       0.133455833832637     
  0.439561681129716      -0.276016228684773      -0.249660746783893     
  3.561983704891477E-002  0.106927405686852       0.524945173204030     
 -0.124491429524147       0.185902813479125      -0.320690694582976     
  0.405941620231638       0.112157805017808      -0.273986505841788     
 -4.618949385524473E-002  8.599624382702042E-002  0.234844533277059     
 -0.231040902029264       0.616567638875763      -2.055365741531342E-002
 -0.328247510574055       0.106858547591738       0.212537833514884     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.20580493403925       -8.71617066534097        6.36878541338025     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.331330624083723       -9.96312878349771       -6.40022667748131     
**************************************************
     Configuration num.     47
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.457808621588239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97230926292773       0.136567405911575       0.113167302343902     
  4.973331856271628E-002   7.99615211275479       0.136322737995310     
 -4.100465450559857E-002 -4.466113115444877E-002   7.89255551105629     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.191137131866377       0.232586778876048       2.965454875427403E-002
   4.26426752037456       0.193225985291621       7.345495407596160E-002
  0.275742174394417        4.13253484120739       0.131175626655385     
   7.87855782507819        7.84834391087755        4.27138635630743     
   4.18410646437230        4.21201950453020       0.203211830102351     
   3.80597855634950        7.88802428638761        4.15628264517114     
   7.78452306807440        3.94472240452048        4.16181615811938     
   3.90554101015281        3.78628466892879        4.11068081273833     
   2.04439130919287        2.03302274703036        2.07630918395274     
   6.02395690206079        2.08292203514768        2.13812425519180     
   2.04210112337408        6.00119986454752        2.14755882490823     
   6.04567546538005        6.06885235205950        2.21003606479218     
   2.01001878085626        1.98291366419644        6.03456774944804     
   5.99379938025505        2.04176808929168        6.07639219889650     
   2.02997738696617        5.96795712977495        6.12635516009664     
   6.02381008223550        6.02818928731486        6.16019975060589     
   2.29344881838145        1.64768454230213        7.85734296265287     
   1.77561192541776        7.95850775700343        2.50736257573720     
  4.162967246131722E-002   2.29587492719929        1.78986514296125     
   5.67108684930924        2.27118758739253        7.97282985399515     
   6.30496331657786       0.184069196908959        1.78100712497526     
   4.04465729629605        1.78432775938622        2.39065791368684     
   1.60536084815803        6.26119776427044       0.249144148282377     
   2.35442883132329        4.08463799687058        1.80971590442893     
   7.98943945212137        5.80408657505146        2.61168886756098     
   6.32261868584706        5.73523878789723       0.288201162120772     
   5.75339182190438        3.96321703653067        2.54383072476408     
   4.07196850062495        6.37604797365136        1.79852549743631     
   1.76924394272078        2.32262208803012        4.17025541658678     
   1.74049809901010        7.92877672997483        5.75656128885688     
  0.153395372738358        2.26555179186176        6.34662936543403     
   6.34669653302459        1.78686139998430        4.20829715025700     
   6.27677269482898       0.123876257627485        6.40037810425440     
   3.88734283963601        1.72081144869215        5.70179915070932     
   2.43290904697232        5.72418365448981        4.05112424603061     
   2.36143014187452        4.03585692818261        6.48814951360124     
   7.91338871344261        5.71578156891980        5.88318691317177     
   5.76538163857492        6.41699950931421        4.15012301215914     
   5.72749638379587        3.94281409027365        5.74314871729655     
   4.11294887423263        6.31615310143475        6.41890068573604     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.152758991775     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.354779101597206       0.125083634636120       0.341618827159639     
  9.406947557673655E-002  6.290127309639451E-002  3.057348624038303E-002
 -0.191204146870736      -0.164488676084458      -3.861473886597243E-002
 -0.124032340435506       0.308621266103730      -0.392873264185113     
  0.310161641440713       9.973756624308881E-002 -8.974190979310032E-002
  0.192078739965368       5.592836308340636E-003  3.806447054367980E-004
  6.931181004731153E-002 -0.351312960421719       0.226567092476993     
 -5.068623207426664E-002  2.946543998159636E-002  0.184125617595870     
 -0.134857535175654      -0.257992441203467       0.102988437383116     
  0.199294485195291      -0.372081816762092       0.118292572667285     
  8.442596745970718E-002  0.320399508262947       0.177330464576938     
 -0.190449274736690       0.235544952311571       5.456685507514378E-002
  0.228789416074338       0.189625713317654      -0.530213890399852     
  9.409633885329277E-002 -1.700434184079307E-002  1.766038131780580E-002
  0.183148525989716       4.899989292404360E-002 -0.296808275178618     
 -0.291422585718776      -5.316171862533039E-002 -1.079659462705239E-002
 -4.868787036937738E-002 -0.470234217744707        1.29311546217344     
 -3.463374653278598E-002  0.118955670069922      -2.320070864943131E-002
  0.370773451546991       3.034110571090681E-002 -0.223223785510740     
 -0.311056728675873       0.292672936012344       0.412411349286470     
  0.153881079302534       6.233900476362732E-002 -8.568959436843344E-002
 -0.475250305042268      -9.915023019169113E-002  2.291941244786477E-002
  0.205663330938136       1.561250533274140E-002 -0.329377902012593     
 -4.202771842938396E-002 -0.400250797094523      -0.111192403674099     
 -0.186239690312213       3.268626239097675E-002 -5.069136766182088E-002
 -0.149366923857125      -0.293306526916707      -0.279869363296136     
 -0.170013703379936       0.137300726583850      -0.201141626835522     
  0.354898551662857      -0.227598267928799       0.120794442298796     
  2.782956154852525E-002  0.464544973472481      -0.665896858843676     
 -3.571900441838468E-002 -0.297091164456944       0.317794897609077     
 -0.541325771119714       8.161418812687668E-002  0.283308270807876     
  0.302179829715149      -0.158848029283494      -0.604373419028974     
  0.272616783523599      -0.302536647242535       6.307444760187766E-002
  0.379787306006331      -0.240891852817834      -0.214721543863922     
 -6.539555359293256E-002  0.112926554701774       0.416371319961195     
 -0.173885457792518       0.120726535881005      -0.329687787572935     
  0.362867392373509       0.227845964706658      -0.131048856375366     
  7.737392273025815E-003  0.141127030699058       6.446222869972919E-002
 -0.190849290971710       0.443921739844884       0.102749990782066     
 -0.132100339596965       3.452256683339023E-003  0.254453585979794     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.59867092614363       -8.27509418431000        9.85604987271325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.358305497687343       -10.0432493365634       -6.59040521358555     
**************************************************
     Configuration num.     48
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.457808621588239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97579875764566       0.140847760746857       0.111746647259963     
  4.974085426543411E-002   7.99823344385422       0.137406634816112     
 -4.099106129152836E-002 -4.464632580311191E-002   7.88993909597074     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.188636838636054       0.232100826366896       3.290795147643623E-002
   4.26610106568741       0.194160230385929       7.194876327081004E-002
  0.273399693213983        4.13273060405481       0.133451960145640     
   7.88394497337161        7.85616868429101        4.26564023984735     
   4.18696852777679        4.20938817351698       0.206298221877262     
   3.80716179689641        7.89305616481736        4.15441640525798     
   7.78683849986211        3.94831839879124        4.15885910138129     
   3.90957225703396        3.78695287377913        4.10521948211248     
   2.04746630885491        2.03277395479715        2.07486835283510     
   6.03306954430308        2.08777038503145        2.13491485569747     
   2.04488725985500        6.00414620852384        2.15171478267758     
   6.04880933587125        6.06755508113966        2.20817957605764     
   2.01097758911314        1.98370471501020        6.03037827194918     
   5.99553330210654        2.04671300681670        6.07218376325568     
   2.03352481226206        5.97181570835694        6.12587116287006     
   6.02513896428042        6.02966834549243        6.16000087220637     
   2.28685709919981        1.62750549509883        7.85067690107825     
   1.77179637919971        7.95680653706898        2.51272329129769     
  6.537779337534678E-002   2.31271711583442        1.77780834962751     
   5.64590830287309        2.27755206582839        7.95475195648532     
   6.31414265995476       0.190084088450070        1.76804644660325     
   4.02637867438671        1.77943552668354        2.39406289164359     
   1.60859239514380        6.27762965321854       0.228148596901676     
   2.37382425059916        4.07807716808641        1.80083350824879     
   7.97941675849697        5.79340244606933        2.61963073441292     
   6.32513736106079        5.74216657042971       0.278828467772950     
   5.74990420446722        3.95037265595652        2.56283834717902     
   4.08639219177374        6.39896184393522        1.79765331989090     
   1.76863541544670        2.34095789739541        4.17901488732873     
   1.73790527155174        7.93357794644758        5.74558338248878     
  0.147357718208003        2.27789593962232        6.34709232010496     
   6.37145448857381        1.78592365100236        4.21583213412581     
   6.29310397517623       0.119557488413311        6.41076934777177     
   3.89595883447150        1.71511806639373        5.68914673312830     
   2.45132144550946        5.72898814262092        4.06582541959685     
   2.36957696192865        4.04232203197809        6.48742183608199     
   7.92547513326259        5.70646581481481        5.85987386093377     
   5.76002532290355        6.41673306833968        4.16247141045686     
   5.71812036228021        3.95617792833828        5.72686065658914     
   4.09886080944805        6.34093821166931        6.41782866576090     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.192098717736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.275952093077316       0.105155516644391       0.243897606958932     
  7.586734154267906E-002  2.098368534648355E-002 -3.773238225529823E-003
 -7.091744663635136E-002 -4.889782757315029E-002 -0.144282753907269     
 -0.146867957244389       0.173985350089350      -0.291744415833657     
  0.250666198418331       0.218403056120825      -0.186924965305619     
  0.199938741753077      -0.102356961140066       3.983485987875873E-002
  7.199988549791018E-002 -0.329734017244687       0.320808666980076     
 -0.146552731971955       7.355947754579363E-002  0.280197094324652     
 -0.119089056307642      -0.255704423214663       0.113059679065470     
  0.100756217435476      -0.498430628884116       0.127747028796668     
  0.110959726572594       0.259445302911151       7.770259039862923E-002
 -0.259368058848587       0.314497258053781       0.154912365939988     
  0.209230515580440       0.184424268459058      -0.446961783656680     
  0.106913475829683      -4.487971540271933E-002 -3.323411968890462E-003
  0.172475534194467       6.424280689202645E-002 -0.353889999068021     
 -0.297333126562286       7.133762592803600E-003 -0.111131322555424     
 -2.418183614740476E-002 -0.373675427319791        1.27161421737734     
 -6.110575096314181E-002  0.215757089163185      -3.352284116061031E-002
  0.229025121536194      -6.215639986184385E-002 -0.163382135751950     
 -0.182949357725870       0.298608813618844       0.612453497002928     
  0.162081544977867       0.148745048459526       2.057672043990204E-002
 -0.324864058059056      -6.851719968727717E-002 -2.765542159221631E-002
  0.180673972713517      -0.111045075039396      -8.887407532560798E-002
 -0.123512080408260      -0.297912704548897      -4.995539410838130E-002
 -0.153351519168677       0.100717040902844      -0.177638718307319     
 -0.125942033272118      -0.374815542643631      -0.189433746672695     
 -0.106905120076023       0.236956942941411      -0.391084923002469     
  0.402029506674373      -0.339353387955930       0.165956244037334     
  3.781966117254874E-002  0.389091919210078      -0.820857301800684     
 -5.597742453548979E-002 -0.320282513112339       0.309085483807607     
 -0.485351248901630       5.274241667237264E-002  0.303175921800243     
  0.229105932348341      -0.161943646211441      -0.750418910483981     
  0.222791398407536      -0.147377785413231      -1.867963765859626E-002
  0.306509341007949      -0.189494591626091      -0.162444562924328     
 -0.146464023074899       0.105693714267425       0.270972634077954     
 -0.186924228464267       9.435296437268550E-002 -0.277805877532105     
  0.241881513526035       0.313585496525745       9.266283051836396E-003
  5.000158859625010E-002  0.185080811159633      -9.892327075206284E-002
 -0.141609959043108       0.258715433047220       0.209960581700556     
  7.527343023268593E-002 -8.394193512627973E-002  0.257816626700914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.932346523926082       -6.93699896299095        11.8545816678008     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.654672834737545       -9.67706396654574       -6.84235009039149     
**************************************************
     Configuration num.     49
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.457808621588239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97947039786235       0.145330517392118       0.110097718030653     
  4.974981488532195E-002   8.00066303049115       0.138640104662805     
 -4.098166435801365E-002 -4.463609092401234E-002   7.88813037887678     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.186325382979137       0.231430866572518       3.606380755464244E-002
   4.26831045735469       0.195360626818925       7.017305665727927E-002
  0.271418285578393        4.13304157325337       0.135692718651165     
   7.88989655678941        7.86473510915703        4.26037902414923     
   4.19025260961052        4.20664102524510       0.208750519274795     
   3.80873490602482        7.89845173039702        4.15320371070224     
   7.78927053213351        3.95147567068956        4.15659764387403     
   3.91300880875771        3.78827703439197        4.10061180456896     
   2.05057227436322        2.03110529215300        2.07344673819278     
   6.04326050251780        2.09075496964911        2.13179699134058     
   2.04752860166797        6.00787314211786        2.15597621199125     
   6.05064696724538        6.06839053159993        2.20699090295123     
   2.01175849928161        1.98591675974028        6.02552384820782     
   5.99751084074754        2.05163539646169        6.06789931260734     
   2.03851258314163        5.97560743736544        6.12398076982022     
   6.02528458505836        6.03245005100077        6.15965924911839     
   2.27971152292749        1.60271826224343        7.86317173645439     
   1.76863082598147        7.95635763112522        2.51825599773742     
  9.329651960767954E-002   2.32895064837671        1.76366955010101     
   5.61810885120513        2.28937418761398        7.94380547595544     
   6.32715122982484       0.198720557980978        1.75539106529128     
   4.00164688433142        1.77559209227583        2.39675877592298     
   1.61439576982461        6.29324774279599       0.205109901125461     
   2.39104018101550        4.06687560286118        1.79247693052469     
   7.96924608313262        5.78624748006209        2.62683969005967     
   6.32651662512820        5.74500944732044       0.267027539549392     
   5.74623732592156        3.94038772787789        2.57497960002931     
   4.10573410778991        6.41672196194777        1.80017945779247     
   1.76760883630937        2.36584014105522        4.17652478711195     
   1.73299633616633        7.93072557324094        5.73964815558501     
  0.135575523733289        2.29181262329957        6.35040012882415     
   6.39877865726912        1.78487400783679        4.21686537682866     
   6.31419011836999       0.115270696247313        6.42027737299070     
   3.90678600517517        1.70808661195106        5.67564186288970     
   2.46830380283227        5.73399254679774        4.08451472817314     
   2.37322244859741        4.05234586370679        6.48439799658880     
   7.94142290478297        5.70309223484667        5.83732791883336     
   5.75658035716983        6.41878103531880        4.17469608952727     
   5.70794977078354        3.97252864616096        5.71466737329289     
   4.08617938766781        6.36459164569050        6.42239537342946     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.242123424621     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.138038291854315       6.333503871913679E-002  0.137011792337234     
  3.451149989659638E-002 -3.174653434425892E-002 -1.381233949539357E-002
  5.802509562886941E-002  8.687627307889635E-002 -0.256168063752059     
 -0.117312981007593      -2.287520764852804E-005 -0.176130922361330     
  0.143969277469681       0.369049905374947      -0.275477249280846     
  0.173358000179835      -0.224472767728622       8.035803865723537E-002
  8.031085633146755E-002 -0.255711897675572       0.392268450263816     
 -0.257577857123427       0.134640312941734       0.344805062053313     
 -0.120498675890852      -0.234391504733206       0.106784394410055     
  7.280089805159234E-003 -0.539131272563859       0.128663133524584     
  0.142046704940816       0.162633862394892      -1.062091822990648E-002
 -0.275643812872635       0.354568818526998       0.208733024775356     
  0.158150049837089       0.148603552021354      -0.234816885758013     
  0.125656181177303      -4.469266231281693E-002 -3.722364366102417E-003
  0.132047910863611       7.609761343273198E-002 -0.385200101299511     
 -0.235307852427545       5.620759337368619E-002 -0.191072526368457     
 -9.038598945509057E-003 -0.209346062217294       0.996759774343036     
 -7.615798841982496E-002  0.240697475579982      -2.602210447766513E-002
  9.670364546687439E-002 -0.166537791172441      -6.947021296119144E-002
 -2.024871282862470E-002  0.216288521418750       0.694918057517384     
  0.123278073643493       0.171484363765007       0.122952847733726     
 -0.160325818423251      -5.914740158528160E-002 -5.711282796193570E-002
  0.153304195419304      -0.221161958416272       0.128890985635228     
 -0.201645785295264      -8.555927655129571E-002  1.765432987821032E-002
 -0.107583242980839       0.155390932733376      -0.298102495246591     
 -0.105408061542961      -0.408565396047623      -7.639164486500948E-002
 -3.502196775311742E-002  0.303020986006054      -0.533566398284736     
  0.378570934755101      -0.401346594555344       0.197215234528369     
  6.435407080415392E-002  0.245155653989741      -0.861138352107802     
 -6.741884583487784E-002 -0.364797891137586       0.249044440800819     
 -0.421866603660988       4.115695093973395E-003  0.280877909930679     
  0.110894892644729      -0.121908292061911      -0.800900270928329     
  0.117247754967212       1.108437628260438E-002 -0.107176350228350     
  0.274004348873565      -0.131413795853860      -8.927295566730421E-002
 -0.198075818658037       9.205066910746729E-002  0.132288263462606     
 -0.145994953977585       0.137349786049821      -0.187034730478937     
  7.962351614880667E-002  0.364782531967111       0.133398714808621     
  7.046049619731930E-002  0.224409985801570      -0.226805802166476     
 -8.222957276596805E-002  4.864689690260567E-002  0.291210971078536     
  0.248980020941281      -0.149045868868455       0.231421430281016     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.109187895457056       -4.18565786975555        10.7953798014895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.14034147911044       -9.02282329053193       -7.09916757397412     
**************************************************
     Configuration num.     50
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.457808621588239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98284207304368       0.149340180959333       0.108060003771474     
  4.975807167089331E-002   8.00280892798931       0.139663179244591     
 -4.097430617369743E-002 -4.462807659371453E-002   7.88671407919268     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.184416969091702       0.231106879576397       3.926651313034382E-002
   4.27015893481489       0.196846148400961       6.851833303675374E-002
  0.269510677211704        4.13319841574710       0.138277265791179     
   7.89552466672812        7.87284706069447        4.25429028040645     
   4.19349483123903        4.20412177546131       0.210094323696873     
   3.81085678356569        7.90275786751326        4.15191249511068     
   7.79169624386587        3.95363978613005        4.15508924584701     
   3.91532149851960        3.78987624857120        4.09682466569463     
   2.05344174204360        2.02823828017897        2.07113246974117     
   6.05296069817868        2.09160157574798        2.12818936081800     
   2.05031515776136        6.01172311111759        2.16019472607301     
   6.05134967104928        6.07102137797714        2.20701000899324     
   2.01260132355497        1.98937435769444        6.02021460408109     
   5.99998825467395        2.05640080489362        6.06269479629705     
   2.04400121132952        5.97969403701030        6.12013212695699     
   6.02465678253778        6.03490059816181        6.15827777450221     
   2.27328608151308        1.57398269993004        7.89056157211727     
   1.76360130726452        7.95828653854040        2.52186103933138     
  0.125001647487816        2.34132440438396        1.74915096810262     
   5.59037629628031        2.30355563203615        7.94137353708325     
   6.34256956827046       0.208936961291899        1.74633947994938     
   3.97407886141987        1.76931491634342        2.39901703213732     
   1.62172619683431        6.30650842437528       0.182830667112650     
   2.40544565643126        4.05339200614225        1.78371587540292     
   7.95620069602357        5.78113741775943        2.63042345196181     
   6.32732282426154        5.74170318641763       0.253610548372426     
   5.74277540384567        3.93349265062110        2.57887827567972     
   4.12824453822070        6.42824504765993        1.80693209914722     
   1.76643500374998        2.39558071188726        4.16144748718103     
   1.72560239559875        7.91964389751465        5.73659183156305     
  0.119816826617632        2.30652482156169        6.35686218942835     
   6.42675944380333        1.78178995319656        4.20775063823631     
   6.33780539504758       0.110503704420202        6.42752990948011     
   3.91991232768380        1.69726253343811        5.66189349881118     
   2.48255389293816        5.73912588768792        4.10604035583223     
   2.37591708816160        4.06464093046035        6.47841605306203     
   7.95940187997559        5.70511520697982        5.81713148722946     
   5.75399750319072        6.42276363036582        4.18423476350003     
   5.69772246872565        3.98971135871890        5.70801622525604     
   4.07453265354409        6.38619235421751        6.42897594916369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.280958417054     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.362797450127349E-003  7.810469730429287E-003  5.136727893396158E-002
  9.407845527683006E-003 -8.364426233595314E-002  2.402507218968162E-003
  0.164910204372460       0.224648590626903      -0.339598097053279     
 -8.420175413785017E-002 -0.182101737171661      -7.281430351707786E-002
  4.636704213907663E-002  0.533120818145342      -0.330524895584849     
  0.142906309180147      -0.333845914268143       0.102821632964168     
  6.902356863447104E-002 -0.154971056886523       0.417161838671175     
 -0.339004164036910       0.189515508387994       0.356309946335686     
 -0.131329100602970      -0.198901896194897       0.104050930101784     
 -6.498187931512184E-002 -0.499844460009612       0.131588902434260     
  0.153481858957029       6.377485982292379E-002 -9.159597248513150E-002
 -0.253126967157991       0.350894333730998       0.204299496325431     
  9.302955495358296E-002  8.793425765624523E-002 -9.069480342155234E-003
  0.146310107331814      -5.636023905707233E-002  2.234505607923286E-002
  6.459209146754379E-002  6.881639330896762E-002 -0.371346947466354     
 -0.141636615433936       0.114362220185156      -0.244834358949747     
 -8.393887264197535E-004 -1.949443657777039E-004  0.543570650600844     
 -6.598330883755373E-002  0.206639648455182      -3.868581364430721E-003
 -8.647619146432475E-002 -0.243553145024003       1.754922446920400E-002
  0.165461455561528       6.309252730769686E-002  0.661253193379333     
  5.489191579868360E-002  0.114509934851661       0.188399278528342     
  2.987190519254108E-002 -5.716215709788932E-002 -5.476571493444826E-002
  0.132633463800294      -0.311679732297963       0.314878231270410     
 -0.264213097878364       0.150141143536077       8.928153651861338E-002
  1.484304092716841E-002  0.197458774895614      -0.388459394086161     
 -0.104333490339282      -0.392360036209291       5.258244328312094E-002
  2.196646675450064E-002  0.341879463383474      -0.604224793485290     
  0.258890276355760      -0.416423087546479       0.203194780976866     
  0.115141334074966       4.483581659109332E-002 -0.728225603128679     
 -5.135478053725876E-002 -0.302515195397580       0.182631639503580     
 -0.260432855319059      -6.347030673273979E-002  0.213896225219621     
 -3.964916415078478E-002 -2.423858790724039E-002 -0.729684856850329     
 -2.492789096895274E-002  0.171443282709829      -0.192643765121946     
  0.166226984939728      -4.571150710577415E-002 -3.182972860187622E-003
 -0.227642143656585       6.977264470902711E-002 -2.910620038973103E-002
 -9.550405855604005E-002  0.141595780521981      -0.101981388804852     
 -8.064529548495303E-002  0.368410121190127       0.223866267756926     
  8.343419721702459E-002  0.247768632111276      -0.302878546960564     
 -2.425204113918771E-002 -0.167329698083171       0.323959635181361     
  0.385526287767500      -0.199149583535502       0.189954540405385     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.71819492302787      -0.365443706160199        8.02036266210600     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.47393167015227       -8.22030337882489       -6.88938069418541     
**************************************************
     Configuration num.     51
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.457808621588239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98653995457773       0.153800836215702       0.105455452153223     
  4.976887923572728E-002   8.00480060392470       0.140003350976429     
 -4.096634319960838E-002 -4.461940354342989E-002   7.88518136989929     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.182332725562300       0.230375388059625       4.289262121587813E-002
   4.27220088555284       0.198555104082607       6.674901739786737E-002
  0.267852265161407        4.13418584075275       0.139995576479394     
   7.90216525290972        7.88094481363233        4.24709761109805     
   4.19718310735382        4.20246835696388       0.210250407329386     
   3.81361257074842        7.90643589908861        4.14980109039436     
   7.79480639700257        3.95560747906178        4.15395323650581     
   3.91665434845380        3.79178231480043        4.09297528908341     
   2.05685559900558        2.02472897615122        2.06894902895473     
   6.06255955617074        2.09200895617573        2.12418563888790     
   2.05451901563456        6.01565425047527        2.16289867022374     
   6.05166107357244        6.07593791283441        2.20742067798480     
   2.01345262022144        1.99292292131176        6.01536889278090     
   6.00352043472521        2.06148511739405        6.05595232283868     
   2.04921335872128        5.98443597981704        6.11285068682748     
   6.02352657394961        6.03810671157228        6.15468238051461     
   2.26873759104197        1.54560434483348        7.92367343667903     
   1.75610845408765        7.96271653957341        2.52433807732002     
  0.157304376250419        2.34937832282628        1.73384577649091     
   5.56416474571468        2.31834527244049        7.94666873294089     
   6.36002913399114       0.220585428058088        1.74127693906190     
   3.94657380830789        1.76214905988103        2.40020792514993     
   1.62974431704198        6.31773138467919       0.163460834228272     
   2.41584914850198        4.04162747657751        1.77637563079028     
   7.94387383009446        5.77860670179293        2.62542293750313     
   6.32767062574827        5.73399095578916       0.238435072334960     
   5.73935406505884        3.92993575775953        2.57319708463398     
   4.15292327952756        6.43295778473495        1.81759036715239     
   1.76681876885103        2.42530686046121        4.13702163291228     
   1.71550073112017        7.90236262224867        5.73534652031123     
  0.102952432460758        2.32108039519395        6.36538176987287     
   6.45313814718119        1.77907240901424        4.19082345075965     
   6.36139111092423       0.105983874182361        6.43045610084518     
   3.93158874468238        1.68437231728543        5.64771019989030     
   2.49379569637915        5.74333182974428        4.12612951463260     
   2.37933893697278        4.07848306752891        6.47159730118645     
   7.97782738040578        5.71211229624927        5.80021906315760     
   5.75513896470888        6.42986280352754        4.18949522640880     
   5.68916067273929        4.00537468365997        5.70597635954684     
   4.06547775959221        6.40504953724816        6.43769616353497     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.270001670600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.204429234702292      -3.109142466694878E-002 -1.938504131868777E-002
 -4.664576148722602E-002 -9.848589767536337E-002  4.212376094039620E-002
  0.282403018840664       0.324596957951650      -0.377611205080371     
 -2.639579456078096E-002 -0.341136174966573       1.593358565359679E-002
 -8.307095019714700E-002  0.688751858145244      -0.356977149697901     
  8.173339182120239E-002 -0.396844283402338       0.110506544829002     
  9.516052496312055E-002 -5.893194239230386E-002  0.384512943782962     
 -0.434787146321810       0.210963519853415       0.326965825917588     
 -0.175998357123017      -0.153416642839185       9.338911181905067E-002
 -0.106671681751966      -0.406249231737204       0.114874407457892     
  0.136284168389281      -2.168088856117143E-002 -0.158262278162235     
 -0.170376559875409       0.297918683852067       0.152315488707729     
  1.988541781417024E-002  3.994642836107774E-002  0.130644768120522     
  0.150221385418128      -8.342004990516912E-002  8.184299864541607E-002
 -3.071979011143429E-003  2.837156897815380E-002 -0.284776081812997     
 -3.987175447824700E-002  0.160548364042785      -0.263486049578655     
  2.968229280139187E-002  0.163367434100281       0.115889454538711     
 -2.488047385892694E-002  0.131381520190772       2.518553837612240E-002
 -0.343876222056488      -0.278969375512195       8.629278731062988E-002
  0.370610474185607      -0.150972321202739       0.528740359593865     
 -4.865675729315893E-002 -3.947160840127079E-002  0.230233789461254     
  0.292232836407726      -7.762676088602116E-002 -8.986595627959401E-003
  0.122965691134750      -0.373430688285511       0.447247430535598     
 -0.289052792843349       0.348138282314136       0.139100614924642     
  0.158165967683467       0.220947624144259      -0.419567962540236     
 -0.128936772385714      -0.316037174507923       0.152844308825025     
  6.780566015884021E-002  0.401490011740417      -0.594858406057259     
  6.283209652163835E-002 -0.376581574026637       0.179954932024629     
  0.144674875480704      -0.133503378013374      -0.519267382551251     
 -1.929804367889878E-002 -0.200677549950105       0.104045647890985     
 -6.846103444349985E-002 -0.148782301744961       0.108964878934167     
 -0.197635664189333       0.109889490982604      -0.588769338518034     
 -0.186256474220477       0.288419632229498      -0.270170197236344     
  5.810338939145797E-002  5.275428815922081E-002  8.897288801999760E-002
 -0.230133276306331       4.965663846204767E-002 -0.186320558069489     
 -4.048133325539205E-002  0.165956719027108      -3.277680076521938E-002
 -0.195594348745489       0.331861900247467       0.269133180746091     
  8.933109041220032E-002  0.236782891929965      -0.294684922067072     
  3.555734241831950E-002 -0.311261076591231       0.320651087455203     
  0.451228504858666      -0.235868246708910       0.116355558099566     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.29209017613685        3.68802823022462        5.58980375604563     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.11314009042856       -7.18338091149450       -6.22028092602527     
**************************************************
     Configuration num.     52
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.555039581810872E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99056289512073       0.158974954892481       0.102159266913290     
  4.978040100564413E-002   8.00620264669170       0.139484283391163     
 -4.095685118936691E-002 -4.460906510942864E-002   7.88335435248790     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.180962073550479       0.228921374581042       4.643234339506570E-002
   4.27375805119295       0.200901026829616       6.461410420794507E-002
  0.266531470124619        4.13554050504238       0.140810724045918     
   7.90941951124814        7.88883388734977        4.23864863040972     
   4.20079728385404        4.20145242737158       0.208829011294642     
   3.81635944488078        7.90941624473180        4.14687164434912     
   7.79787251237078        3.95760781964146        4.15255613339949     
   3.91705265508436        3.79368234289557        4.08849971545158     
   2.06031080600010        2.02088336109435        2.06607605506586     
   6.07250148982024        2.09170797185214        2.11969294685136     
   2.05987082981105        6.01886847652587        2.16381820820623     
   6.05148861312394        6.08283887732411        2.20759407056561     
   2.01350288195488        1.99632265841621        6.01163836501155     
   6.00774738892928        2.06560886008773        6.04807468235462     
   2.05461782153656        5.98941935286006        6.10240436187555     
   6.02258677826179        6.04078746017487        6.14825691647272     
   2.30577537528895        1.56267786208664       7.142033660833774E-002
   1.74816994320572        7.96796757794340        2.52685498227142     
  0.185760411718742        2.35258767883813        1.71997001538497     
   5.54233084814371        2.32995860397592        7.95799587606779     
   6.37644322841562       0.230651492013550        1.73927286320919     
   3.92369432074489        1.75414851614887        2.40117519178958     
   1.63785655189771        6.32443542552457       0.149281743404551     
   2.42137210370739        4.03437814905394        1.77095935876301     
   7.93479825598114        5.78154014693582        2.61250308592961     
   6.32773412853469        5.72289011884490       0.222467691565141     
   5.73534335373456        3.93071795335851        2.55711845470367     
   4.17635993423554        6.43206530056238        1.83200458199309     
   1.76870774034043        2.45337796059800        4.10605805375975     
   1.70363567757566        7.88267073924271        5.73460240479921     
  8.590759342537159E-002   2.33376909371285        6.37596929586607     
   6.47587230489086        1.77798146313573        4.16635915110069     
   6.38276101235226       0.105409127480357        6.42849324920541     
   3.94120961969356        1.67372972366925        5.63440886381090     
   2.50205578889462        5.74652973483459        4.14393613619867     
   2.38307585298571        4.09250582903751        6.46533686902733     
   7.99537385453516        5.72382868412732        5.78521254561030     
   5.75954650000043        6.43962186276582        4.19087094431006     
   5.68165553235695        4.01753741957852        5.70782839449741     
   4.06100841071291        6.42183525291627        6.44754726309750     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.216354994722     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.299067931943520      -2.521622716806666E-002 -4.053942330814363E-002
 -3.521251746466589E-002 -6.884655278576282E-002  0.134121601621011     
  0.342747560668090       0.356379320374805      -0.346064174137659     
 -5.158928006925957E-002 -0.433530002160112       3.050047384826243E-002
 -0.129078370802853       0.789546589487223      -0.314487293575312     
  6.870002791787415E-002 -0.377232478469372       8.323311636312708E-002
  7.924054252705420E-002  1.006024752278229E-002  0.278110161972594     
 -0.429313673822279       0.164328195202408       0.252165547134572     
 -0.240377617355919      -8.886927366474096E-002  9.891207232390802E-002
 -0.160018981143842      -0.276357675345193       9.818530205844785E-002
  9.176172172027801E-002 -8.022996269035809E-002 -0.205727391954339     
 -2.786631766079405E-002  0.208946000963019       7.862167875361020E-002
 -3.971483671730391E-002  1.763679932557272E-002  0.166820629152542     
  0.139519943987053      -9.677707966741718E-002  0.161219448734900     
 -7.912368330188409E-002 -4.738910681623994E-002 -0.119991193046402     
  6.264861061711795E-002  0.206939829430606      -0.237205009914124     
  7.512130684423969E-002  0.294869832095618      -0.274586460453405     
  3.645291996106751E-002  4.316772355129275E-002  3.957150647112708E-002
 -0.508376130521998      -0.259563391433769       0.106647253986440     
  0.507463876228072      -0.341239320216960       0.479570424225929     
 -0.128616376649328      -0.195822459749864       0.224749550894568     
  0.457508501588259      -0.115167016416967       6.007856203412223E-002
  0.157106062290798      -0.417893744573308       0.414006578245122     
 -0.273834893171395       0.467370844320110       0.163009856699617     
  0.271259129702487       0.201830732776317      -0.384118322735804     
 -0.172026445145740      -0.199049723589119       0.169677220807591     
  9.703537597279843E-002  0.420436937999640      -0.505704950445282     
 -0.166079478279402      -0.292332621208730       0.120129259467083     
  0.151091870013447      -0.293217940533932      -0.197627250641557     
  5.442325639692065E-002  1.315306994515511E-002  6.131657784837641E-002
  0.222224245692963      -0.206941683978553      -6.222810857798590E-003
 -0.288125648931681       0.229262718033196      -0.540509745714944     
 -0.333408142047035       0.445752190922306      -0.327746240386753     
 -0.144323735586409       0.113488707466339       0.159543810455685     
 -0.240326204540854       5.196886605719077E-002 -0.243119678628307     
 -1.346775352742588E-002  0.109856646613895      -2.706029724299283E-002
 -9.425192384422609E-002  0.285948411250285       0.301489523307832     
  9.127405535970509E-002  0.195440529071390      -0.187474804595486     
  8.879150408811691E-002 -0.505608053386670       0.271012700132844     
  0.259745601177416      -0.289840898052144       1.115737768319673E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.04027215199033        7.23002345146894        3.62881006443695     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.547720292727420       -5.56886176126728       -6.00573297780297     
**************************************************
     Configuration num.     53
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.555039581810872E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99488862633055       0.165076805321554       9.797979465428816E-002
  4.979962744296778E-002   8.00807445817201       0.138046252354319     
 -4.094788176767443E-002 -4.459929586436139E-002   7.88162792266005     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.180185551721196       0.227244273939050       4.981722568004099E-002
   4.27532577934022       0.204154988702845       6.186784299453298E-002
  0.266087995968024        4.13837337043577       0.141342325145906     
   7.91716330643449        7.89729652522190        4.22901104037556     
   4.20460849127056        4.20236479685745       0.205954654940159     
   3.81941238410839        7.91236058896384        4.14344116851809     
   7.80097627695412        3.96039050845257        4.15038008682665     
   3.91719432942835        3.79635373065271        4.08358799740205     
   2.06386952083345        2.01674956415785        2.06367287994289     
   6.08241898407146        2.09201838034641        2.11496206308095     
   2.06652020429231        6.02124554992418        2.16197331663249     
   6.05088619457990        6.09129762700970        2.20670498236107     
   2.01282330827528        2.00043166145287        6.00991933764915     
   6.01297359993890        2.06978444266951        6.03916728815789     
   2.06012024517739        5.99537109339204        6.08995966472960     
   6.02264814818915        6.04519876757529        6.13922549584768     
   2.30185871635964        1.54033564029718       9.879141331422102E-002
   1.74047475978029        7.97321445097709        2.52999158176301     
  0.206185549937472        2.35278904079213        1.70813381213243     
   5.52948708895208        2.33750316099108        7.97196150518857     
   6.39170356088489       0.238022139416287        1.74063409772175     
   3.90938876927059        1.74578315678471        2.40172523067793     
   1.64751287200628        6.32608395067982       0.141801411474590     
   2.42171270606850        4.03433449080092        1.76946934199084     
   7.92975119435534        5.78976564136976        2.59157208449356     
   6.32644461888099        5.71076651999615       0.206600431340855     
   5.73296055306382        3.93907271739689        2.53325672049777     
   4.19473490792230        6.42857615793099        1.84732738050622     
   1.77284267951391        2.47626020686626        4.07217541140015     
   1.69168856092003        7.86585117541550        5.73239837665771     
  7.105888883405062E-002   2.34185145322015        6.38592417059262     
   6.49511260442311        1.78036945712249        4.13508376063602     
   6.40057875960238       0.110329892030616        6.42083023328300     
   3.95146225081968        1.66656677508596        5.62362333733088     
   2.50855359251671        5.75048170655738        4.15910983921663     
   2.38655020893879        4.10648061661374        6.45705059189313     
  1.499906661842217E-002   5.57581942524806        5.67530827687544     
   5.76568953448469        6.45274376437785        4.18814986811794     
   5.67615065563141        4.02451752024693        5.71282911643139     
   4.06120343347048        6.43579030697555        6.45685506707527     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.153030210131     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.365238222748809      -6.270908970683219E-002 -3.135272146115237E-002
 -1.473433324768741E-002 -6.378778554551043E-002  0.241821651492785     
  0.368126785581418       0.406171489528600      -0.270698632001185     
 -8.290161474561286E-002 -0.521372512881546       9.026934152839524E-003
 -0.153350275151276       0.874828172656034      -0.248566105866181     
  5.878246403928088E-002 -0.369334546248387       2.942979766539331E-002
  8.568680414452849E-002  0.123052396056754       0.132632888828862     
 -0.408946919437812       0.140404601316572       0.156833052367117     
 -0.317143596052869      -1.674279988947685E-002  0.101785750672112     
 -0.220820925997576      -0.121589078546173       6.661774607466350E-002
  3.051119423560462E-002 -9.523836049973500E-002 -0.219535693283895     
  0.146241077624514       0.112584944426529       1.126279701799311E-003
 -5.852393420800696E-002  6.191751966903060E-004  0.131760703617440     
  0.118552449290079      -0.116479207873877       0.233402599428933     
 -0.161056996280018      -0.137508166615884       0.112029566768963     
  0.144658985620602       0.244750569173549      -0.184601947193801     
  0.130338766063083       0.396001615725564      -0.580185590987988     
  0.110191095613191      -6.487406839007905E-002  4.014709526210861E-002
 -0.665302694978535      -0.230003712625658       0.117780201211106     
  0.603987412457494      -0.502959018725517       0.367616821248458     
 -0.192946154900758      -0.306461559295783       0.172738139707196     
  0.620965564164275      -0.126915572678925       0.111555959098358     
  0.168664736440389      -0.407274733956766       0.347659039776200     
 -0.218418126657018       0.525413843045765       0.146967984306622     
  0.347369569954107       0.134996869318203      -0.279397686799463     
 -0.206652158506184      -7.411921323420018E-002  0.195058362349954     
  0.111352571704807       0.346884558998754      -0.361458642056380     
 -0.382543371101213      -0.177301301662556       2.460974113101039E-002
  0.134564173111682      -0.411951341494337       0.149253656870404     
  0.151460260452060       0.275381357009848       5.072674569433515E-002
  0.393634106281055      -0.255657689596817      -0.148648381170616     
 -0.372690519893970       0.360674781086526      -0.380138050783184     
 -0.445497872902816       0.545143292842655      -0.346382877920100     
 -0.259639301454105       0.179457543615069       0.238579953560968     
 -0.226744632616042       4.419957417619522E-002 -0.346184539344051     
  1.644912130579614E-003 -1.150735395744835E-002 -3.922100479077550E-002
 -6.176033764420806E-002  0.193609781019571       0.296140450968041     
  8.306628527259173E-002  0.140572287662227      -9.657231553630789E-002
  0.127685262643087      -0.624360425809460       0.179532050416417     
  0.135837781762940      -0.331507308321086      -0.118119942549218     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.0226731459199        9.26270258120968        2.23364323563854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -1.400870736100269E-002  -4.42943766092449       -5.39793667349178     
**************************************************
     Configuration num.     54
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.555039581810872E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00036903105162       0.171649461575439       9.289434095508241E-002
  4.982519865772885E-002   8.01008124866856       0.135543543663141     
 -4.094468743564735E-002 -4.459581668660983E-002   7.88101307922030     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.179950903036313       0.225659577429019       5.344709867208029E-002
   4.27717694225316       0.207570258700867       5.891960006349433E-002
  0.266483138106337        4.14191442061735       0.141116683104006     
   7.92611578639849        7.90530108093838        4.21785149501068     
   4.20867386400454        4.20578404197770       0.201886343414139     
   3.82295613818174        7.91542492829939        4.13929012519963     
   7.80502305457365        3.96374710201758        4.14730985760074     
   3.91755979605280        3.79971032391495        4.07858234431176     
   2.06665742853594        2.01287699773953        2.06213518862591     
   6.09254144522336        2.09264355523039        2.10960960658512     
   2.07359802672877        6.02338367550866        2.15840750576451     
   6.05135823392726        6.10009143903059        2.20441572189880     
   2.01183041018248        2.00442705196414        6.00957653023226     
   6.01990357182640        2.07483855580981        6.03046919287951     
   2.06610372259257        6.00125573512215        6.07796661655320     
   6.02463877276595        6.05149070161753        6.12859056320722     
   2.30119285590568        1.52551220984847       0.118017373029758     
   1.73577616048133        7.97768705003846        2.52978619794224     
  0.214654462451621        2.34932033120284        1.69924124591480     
   5.56895553873885        2.38148512790720       0.109292012902993     
   6.40424779835374       0.241932187029952        1.74490479926234     
   3.90590663251877        1.73668864878340        2.40366208667561     
   1.65920270362096        6.32264936926046       0.139733807753570     
   2.41572275269985        4.04254168029884        1.77084557143108     
   7.93116969230767        5.80130936819430        2.56450193010535     
   6.32320844549720        5.69821405516013       0.191920839133883     
   5.73333657056760        3.95108647420681        2.50206136943910     
   4.20477472209941        6.42505233598909        1.86261022652198     
   1.78038207508058        2.49316869513377        4.04018799355221     
   1.68206770017409        7.85616969749385        5.73097019283191     
  6.055675337126185E-002   2.34422968236603        6.39315891585721     
   6.51096095744600        1.78887349619163        4.09952248669839     
   6.41267108984663       0.119541819798810        6.40862234698513     
   3.96063135027602        1.66316106491589        5.61830619995062     
   2.51143286610483        5.75424094644413        4.16995729251987     
   2.39010833160344        4.11636480723336        6.44767662749606     
  2.071200849201828E-002   5.58951801339957        5.67233830927705     
   5.77379919375658        6.46909113590249        4.18349672782820     
   5.67505100282497        4.02612756338196        5.72130613087369     
   4.06727410610410        6.44649094145782        6.46357402662589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.117554806311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.394614590571169      -0.120722940280906      -2.322991104569752E-002
  2.300293237244286E-002 -6.093752263332922E-002  0.336133279574332     
  0.361490958696101       0.456943787431435      -0.181604511780556     
 -0.130766210678925      -0.565586100136138      -1.624234151258801E-002
 -0.130319524341289       0.880043730665935      -0.182718005588512     
  5.567403856613186E-002 -0.364099404004895      -1.302293722095621E-002
  0.109166446834276       0.238418048316090      -1.516351287603009E-002
 -0.364166212713044       0.121659740216728       6.290290431844604E-002
 -0.355407031222093       5.524767881138978E-002  8.496745519692216E-002
 -0.286183895796024       2.174250536901325E-002  6.986922062138631E-003
 -2.995869661372060E-002 -8.318417190843799E-002 -0.218186211747119     
  0.291464376600441       3.216350995244030E-002 -8.042242158406195E-002
 -3.104277705020840E-002 -1.547868427011331E-002  8.162345758454805E-002
  9.052076457104855E-002 -0.163219371817050       0.297981036910468     
 -0.238161502189630      -0.215458723219113       0.354826654464777     
  0.208189869926723       0.262251246710211      -9.802944550577332E-002
  0.148735482176895       0.469598805170568      -0.741991479323834     
  0.163419051694340      -0.153319872192234       4.566551228851726E-002
 -0.683924408416873      -0.196606700309293       0.110541925382591     
  0.610876511670628      -0.552386610652896       0.240817366185597     
 -0.219495172893243      -0.407134003671828       9.354277015801367E-002
  0.653310758982737      -9.186970767569709E-002  0.129942041291030     
  0.147451241301326      -0.340753147933555       0.268814701702685     
 -0.129967858189975       0.482403774950396       0.103982847356591     
  0.357693371708528       5.686275222616779E-002 -0.136519499258088     
 -0.219429349627835       5.026510759858550E-002  0.193312146330362     
  9.231904453981586E-002  0.274231458155961      -0.163241998133721     
 -0.502684519930482      -8.181857664715184E-002 -7.013010455818829E-002
  8.479712417465149E-002 -0.474771433413566       0.430718750275467     
  0.241934123738758       0.496894980450710       5.229241725402452E-002
  0.441355419441343      -0.284470768596546      -0.280269912005368     
 -0.410975557461838       0.444683669373437      -0.174092074755627     
 -0.488777376835875       0.588714198361896      -0.326734935519303     
 -0.272833391466056       0.241632456858326       0.294446924927395     
 -0.186799363971392       3.159797920247698E-002 -0.476763524207777     
  9.323510632239931E-003 -0.134617203226450      -5.674396177115382E-002
 -9.891179307953148E-002  7.366655111013688E-002  0.253815195839424     
  7.831876468834216E-002  6.855912531306189E-002 -2.659293704436638E-002
  0.141101743780269      -0.653410600570398       6.179367251317783E-002
  7.693334703308274E-002 -0.364119950293489      -0.219206090147706     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4964639805995        9.46043045954666        1.38824602348186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.186414739775554       -3.62008288280377       -4.97698217793558     
**************************************************
     Configuration num.     55
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.555039581810872E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00583191121633       0.178344005817896       8.846744773578279E-002
  4.985651916605039E-002   8.01290642720980       0.132927026860081     
 -4.094299873608754E-002 -4.459397740193271E-002   7.88068803916835     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.180284874714689       0.224355031046272       5.776134505158305E-002
   4.27910625819783       0.210972122670829       5.669531773939226E-002
  0.267367182989392        4.14701413477817       0.140448413849427     
   7.93496190989748        7.91267591512388        4.20725530781576     
   4.21312270911095        4.21107029758683       0.197842238541397     
   3.82652356581239        7.91937302411231        4.13574775657157     
   7.80906510935530        3.96771361243907        4.14526364308157     
   3.91696751619081        3.80413344648433        4.07428462058801     
   2.06799889478495        2.00910832361206        2.06151812434488     
   6.10153859316664        2.09449682165446        2.10530589392734     
   2.08041553079830        6.02595810375759        2.15434537701287     
   6.05315211661415        6.11000920015363        2.20218829284143     
   2.01039432770598        2.00937722233023        6.01050725275531     
   6.02679336207257        2.07945791749777        6.02440488119711     
   2.07030170289610        6.00722181999639        6.06811150643234     
   6.02769539497422        6.05963110965246        6.11863026903053     
   2.30301099161252        1.51891465622690       0.125771301678548     
   1.73402830302990        7.97960722089915        2.52855699325699     
  0.211555846043851        2.34204200902314        1.69255085863878     
   5.57698641307350        2.37234984359317       0.130958135167011     
   6.41200981679079       0.240948626090005        1.75197121095717     
   3.91220683934521        1.72575574622234        2.40843575955612     
   1.67242067480739        6.31565781599811       0.140973774862516     
   2.40620407287148        4.05893309543324        1.77541037692851     
   7.94068201575501        5.81530730311528        2.53464584844518     
   6.31763613245831        5.68690517536799       0.180054761549920     
   5.73557183486461        3.96583161225544        2.46812293862911     
   4.20322235339579        6.42229496360267        1.87736927055883     
   1.79006743998182        2.50187090822825        4.01184829638247     
   1.67573000768144        7.85881807106203        5.73051968990531     
  5.613581492202726E-002   2.34122449984091        6.39487001182253     
   6.52037323300345        1.80416052585498        4.06301487522692     
   6.41889089444310       0.133228011371541        6.39367199050907     
   3.96820361761432        1.66329405558566        5.61855833130462     
   2.51333761834540        5.75912868433129        4.17401006997122     
   2.39440518182810        4.12128076399114        6.43721857488025     
  2.330528595556910E-002   5.60365361590738        5.67047162991902     
   5.78394936127572        6.48676346366023        4.18059825835736     
   5.67643786492781        4.02152728608744        5.73217250351202     
   4.07559182237246        6.45344998467523        6.46723942894709     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.139240204793     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.392752801006357      -0.172402834333998      -3.355549204814497E-002
  5.678202281534275E-002 -6.375264330986681E-002  0.399692866661699     
  0.338272171610436       0.468191116919287      -9.805157998868667E-002
 -0.184037707848613      -0.537084615254848      -2.510728989713617E-002
 -7.945502787049438E-002  0.814363441483498      -0.130525973856132     
  5.125034340031449E-002 -0.348081195442888      -2.478122727588419E-002
  0.144511447527248       0.318744047629944      -0.151071496900827     
 -0.298816834648245       9.526002215957725E-002 -9.799040845077685E-003
 -0.332638194946593       0.103999421032187       3.638943889565294E-002
 -0.357923433421970       0.105534750841146      -7.599090600161210E-002
 -8.377655149673131E-002 -5.309849359026691E-002 -0.208926935869317     
  0.350964161508593      -2.783035502994493E-002 -0.157329692287926     
  3.910445192643523E-002 -5.347978293352668E-002  1.544837107980948E-002
  5.895408556864652E-002 -0.211470814549154       0.331141358595533     
 -0.276571777789964      -0.244642712627346       0.534308993709527     
  0.238219445332890       0.258492698635356      -6.262767473687928E-003
  0.132340156404413       0.515164390452955      -0.735302391379354     
  0.187366111294976      -0.210326973388266       3.413584724489956E-002
 -0.540033824115520      -0.155914429306799       8.475011883541561E-002
  0.540356668411859      -0.490379807328145       0.117794752623234     
 -0.206092049145410      -0.477545906709794       8.867528316971294E-003
  0.520450902560065      -9.758840289616190E-003  9.665508475166951E-002
  9.592919028403545E-002 -0.240532599037877       0.194003825487064     
 -3.515869257344132E-002  0.355617791621067       4.218066825660530E-002
  0.269802861707599      -1.338793144670623E-002  7.018139645555406E-003
 -0.209402028743650       0.163371991739254       0.151922206469411     
  5.353054610826660E-002  0.224235924981410       4.538065927417553E-002
 -0.445735346082083      -2.066165257708823E-002 -0.140990165233341     
  7.107149361537472E-003 -0.471524948959847       0.646412381152950     
  0.300795599439210       0.569037110255595       5.830631479223865E-002
  0.393370860980343      -0.267612180494614      -0.364608863521003     
 -0.383306942515758       0.451833567385576       5.764538543213459E-002
 -0.467964887677463       0.580676362426957      -0.273533884337990     
 -0.234344954825694       0.286067150116245       0.322767024428797     
 -0.157670060096839       1.965383583888218E-002 -0.564607242054166     
  4.199724170967038E-003 -0.206155577540846      -7.210688232683138E-002
 -0.179336640440805      -3.947987383001016E-002  0.211102989601535     
  7.878471233697817E-002 -1.053749343472281E-002  1.551218908534476E-002
  0.139072759136552      -0.610589343609856      -5.371423008042128E-002
  8.169224427362679E-002 -0.375008244862899      -0.280400536595485     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.87914033940592        7.53852139929433       0.157420017126656     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.304410167286855       -3.05460101761781       -4.97079241674981     
**************************************************
     Configuration num.     56
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.555039581810872E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01111404386074       0.184867791364821       8.383956086089632E-002
  4.988652175229038E-002   8.01577489063061       0.130618853030745     
 -4.094032952088127E-002 -4.459107016684415E-002   7.88017426995245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.181626849500125       0.222917732149222       6.206475756353265E-002
   4.28085945261361       0.214148536614784       5.503945479888761E-002
  0.268062084320212        4.15287453243970       0.139235997927802     
   7.94320681783479        7.91874049796381        4.19643448072999     
   4.21794916078312        4.21792920246420       0.193395116650966     
   3.83053556024531        7.92280200790939        4.13250406143800     
   7.81264849726941        3.97217774289248        4.14323899130778     
   3.91566008819940        3.80864526682593        4.07020952397998     
   2.06819288838212        2.00511716284899        2.06129146025005     
   6.10914880930161        2.09745460875822        2.10012859350193     
   2.08700923329586        6.02903006826976        2.14960775459308     
   6.05651260557306        6.12101485605417        2.19917795904551     
   2.00953030496342        2.01444565372307        6.01160790955300     
   6.03409085617835        2.08340250894099        6.01964743036255     
   2.07280943164279        6.01168658525847        6.06055158781568     
   6.03224023773518        6.06953619826714        6.10850073806752     
   2.30735289751361        1.52032536609872       0.124455344226992     
   1.73498664720313        7.97647812979972        2.52832535694679     
  0.198762038108151        2.33402724355301        1.68848187507940     
   5.59507508982761        2.35534366544734       0.152554450365270     
   6.41650370819754       0.234823163023809        1.75886020806996     
   3.92656260959012        1.71451946646000        2.41353016446216     
   1.68680619739261        6.30410069911329       0.144511233841783     
   2.39672120447643        4.07992024394108        1.78190060451674     
   7.95601043001029        5.82836188578727        2.50601067488990     
   6.30993113271930        5.67758514889539       0.170712980249709     
   5.73951168506145        3.98178177758197        2.43308470308611     
   4.19254641241751        6.41959914703174        1.89051964291077     
   1.80146440377451        2.50251888199251        3.98826124295506     
   1.67327020689018        7.87361120223735        5.73113674584189     
  5.864449852794714E-002   2.33398190707535        6.38986125337739     
   6.52167355170870        1.82581542043539        4.02936759179286     
   6.41815735213974       0.151772158633261        6.37401287825968     
   3.97411833971760        1.66879324104009        5.62275695637369     
   2.51382158913466        5.76368102824769        4.16808470376179     
   2.39986983028504        4.11901379683783        6.42446591342669     
  2.111389363015044E-002   5.61666296578609        5.66919450768733     
   5.79645561268712        6.50452724319342        4.17744966434877     
   5.67941485795691        4.01073535644773        5.74289955897541     
   4.08766453298169        6.45643232717870        6.46649040923787     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.206377402232     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.364141631453706      -0.207924111289192      -7.545258921630850E-002
  8.498857795969351E-002 -8.486273903188231E-002  0.413868106770323     
  0.305958949791406       0.443029987374702      -3.682437284881990E-002
 -0.230214898665446      -0.452787178660891      -4.686110431776518E-003
 -1.631177205798711E-002  0.698130851278308      -9.683555904334121E-002
  3.935124714062429E-002 -0.322108198082029       7.661942668456860E-003
  0.192564860134145       0.366459612403405      -0.257492817946940     
 -0.225521655308334       7.014324256041411E-002 -5.898843358064088E-002
 -0.263459614213321       0.140803079121856      -3.348547742361884E-002
 -0.424203620573482       0.136914120699957      -0.150365838701996     
 -0.128907877922089      -3.749780711678331E-002 -0.179754653624811     
  0.333302815078687      -8.443970516358280E-002 -0.229636485965000     
  0.135470215949781      -0.104518019699040      -6.554031477445434E-002
  1.402190190712076E-002 -0.250052793818007       0.345348373381097     
 -0.270033995363792      -0.220000487860307       0.601892679824848     
  0.240134986994557       0.228587877227992       8.742531909224928E-002
  7.860721825457619E-002  0.527972323556177      -0.610231796350824     
  0.186094676757741      -0.229902616225249      -1.212549897252633E-002
 -0.285418796470432      -0.128247093006908       5.207201601014622E-002
  0.411844068099328      -0.338533791169310      -4.984947413619446E-002
 -0.166990358335689      -0.515724369672695      -6.722474393889791E-002
  0.291297201249392       9.484631496222801E-002  2.664147112379954E-002
  1.545647251229566E-002 -0.104663238386424       0.150404749042389     
  5.647206101253761E-002  0.191633628061395      -3.708126666811132E-002
  0.122327541945878      -6.053310576732205E-002  0.130889393134821     
 -0.167001118571885       0.275750656205826       8.084158406465237E-002
  5.923421447405808E-003  0.204836870639761       0.247100087286083     
 -0.247677945699339       2.558892189669170E-002 -0.204069517300253     
 -9.211046084034538E-002 -0.424588973239595       0.808828748999791     
  0.335035044945287       0.483846695494796       6.855613239999990E-002
  0.288640237525493      -0.213355463576388      -0.393825774915282     
 -0.298772135697648       0.381267675374391       0.304445802253841     
 -0.379357360413222       0.499935479733421      -0.178334668111771     
 -0.184803083186252       0.294348555862825       0.326786098907705     
 -0.145229348117560       1.687835291056904E-002 -0.582059979926295     
 -1.905452585245531E-002 -0.207036333434042      -8.045098832861715E-002
 -0.306940280303478      -0.144843212887533       0.170580074412915     
  7.291507246167840E-002 -9.835444590163639E-002  4.222889386989050E-002
  0.132636036425978      -0.482119951932064      -0.158574558364158     
  0.145117666868058      -0.350714318887969      -0.296253043348540     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.24133504979958        4.07823531967912       -1.60346179226041     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.35696114452820       -2.89861372433442       -4.98019349715686     
**************************************************
     Configuration num.     57
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.651566823322734E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03459087941043       0.208504965446060       5.533249639136342E-002
  5.001349948568893E-002   8.02879848220874       0.121930334643488     
 -4.091346660497673E-002 -4.456181182472289E-002   7.87500370925601     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.194309612191477       0.217492938455712       7.767119295579616E-002
   4.28865036787157       0.224974449527577       5.159837804435485E-002
  0.273141286373205        4.18514876261983       0.130218760531569     
   7.97370482968423        7.93708397640257        4.14368615238182     
   4.23928945737971        4.25473090597759       0.169360568241279     
   3.84444105658213        7.93481161717518        4.11552777029187     
   7.82999785835507        3.99623479432733        4.11861659372578     
   3.91121415425257        3.82652932736759        4.04472393179273     
   2.06348733915102        1.99692062409018        2.05289344361645     
   6.11996105384479        2.11131381390288        2.06237411675592     
   2.10226732185445        6.04505190306503        2.12522415780167     
   6.08702492577529        6.15712383965702        2.16040819944761     
   2.01738173751480        2.02975396665827        6.00494857589031     
   6.05963125316141        2.08629180951526        6.00609692949720     
   2.07127607435563        6.02346812071742        6.04936964793251     
   6.06035331414369        6.11762861959580        6.06731809630514     
   2.33973355424570        1.60383629174337       8.439256886462801E-002
   1.76413676888953        7.91545386570063        2.52072291270106     
  0.138540587738930        2.28714122184461        1.67767848532344     
   5.71915751581007        2.26409923630110       0.198367530625069     
   6.43437288154137       0.168486827926991        1.76719048605093     
   4.00142216598974        1.68906634817979        2.41207819567796     
   1.72650645099129        6.26505652133300       0.147186373361139     
   2.37718764533513        4.16160056590643        1.80031619733892     
   8.03997811267720        5.86433402133003        2.41131940655307     
   6.26542351585418        5.69447189170796       0.131989251149289     
   5.75213192481868        4.04520252437493        2.33307918581028     
   4.12690540349143        6.42138038810437        1.90640411977171     
   1.83785498684712        2.44760480377861        3.98530154701725     
   1.70265069935787        7.98824133376744        5.74195030811632     
  0.100972422834929        2.28498269090365        6.31035247618550     
   6.49437263575679        1.95340193971301        3.95995914470408     
   6.38368787618308       0.256221261442921        6.27420651020568     
   3.96520658898424        1.72460843461892        5.69533752912506     
   2.48654559965524        5.78135789034086        4.08349467885221     
   2.41083235919543        4.07363774568806        6.35770458369733     
   7.99401712392220        5.84736089246149        5.73400887196733     
   5.84963596032236        6.54537717597445        4.16059036002115     
   5.71102750591503        3.94210304339537        5.75519836607032     
   4.15712251099376        6.42711328514649        6.40705788760275     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.264291141662     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.112650758364084      -2.762510619010762E-002 -0.375794681011352     
  8.024151404065308E-002 -0.177805104926417       0.141242769432290     
  8.100673824291370E-002  6.976084831436154E-002 -3.433308038130972E-002
 -0.330357635229668       3.157000913676667E-002  0.174028637814358     
  0.120470500869697       0.208840472523838      -0.170318628364333     
  4.499049750900957E-002 -0.226138081883577       0.272134413827570     
  0.290242206519601       0.257302198701867      -0.283786372881056     
  1.122996876251044E-002  8.074512633798884E-003  7.465487062935040E-002
  0.109086023703414       0.206683589436057      -4.319693726795628E-002
 -0.312068004581934      -2.285201463671906E-002  0.272979495945787     
 -0.176960341594323      -0.243413933421299      -4.917241904308728E-003
 -7.711614420878699E-002 -0.250288740126627      -0.199674269641548     
  0.373530135737227      -0.229900321990364      -0.251820401209438     
 -0.145035096282762       0.215492787813149       7.782754945425535E-002
  1.370217710128421E-002 -5.702329458585629E-002  5.747823126785451E-002
 -1.777834667906434E-002 -5.997977473063988E-002  0.245538063714476     
 -0.180214440442764       0.132680604274450       0.287406094079108     
 -6.067114179234396E-002  0.235370639614468      -0.232974724036903     
  0.204893382698719      -2.930009233437941E-002 -3.287618253248018E-002
 -0.203867996884924       0.360592310285576      -0.676240544947902     
  2.637799181113753E-003 -0.110783302097615      -0.148911777980951     
 -0.161930886465810       0.333013603142395      -0.185386567216089     
 -0.195691390264187       0.284881941407169      -8.756817496772645E-002
  0.265246714688301      -0.341057814154338      -0.305126492575338     
 -0.277545591874081      -0.139265507225491       0.266528394430767     
  0.291741707086907       0.328073714857975      -5.859362177800149E-002
 -8.581779271143332E-002  0.166793912353529       0.458660168074392     
  0.537432269564145       0.141989898990525      -0.376904238791434     
 -0.260895991126331      -9.726149409648943E-002  0.341552577327822     
  0.174476815374537      -0.388506131599688       1.292503491879877E-002
 -4.256590530222323E-002  0.222225554963792       4.708823907887162E-002
  7.190153824725289E-002 -0.337199210116798       0.457762047219566     
  0.207305862107527      -0.724260498377565       0.298905319341795     
 -8.377617382443110E-004 -4.926185160691428E-002 -3.986486991432399E-002
 -0.140295507700377       4.317779504257077E-002  0.317850959919196     
 -0.160292421358913       0.155765664792812       4.949697076968481E-002
 -6.659721328623007E-002 -0.186172138625628       0.101520123583887     
 -1.541105863217031E-003 -0.178291916506325      -0.139329875027100     
 -2.525761857002680E-002  0.471742520862521      -0.280028635103512     
 -7.135995870737631E-002  1.333641072960357E-002 -2.504001841401912E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.1843384183409       -3.94913741306474       -8.68708875249380     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.52193579393542       -6.45397798455567       -1.46394161865992     
**************************************************
     Configuration num.     58
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.651566823322734E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03934332175396       0.212955533512271       4.585334051033181E-002
  5.004806544048555E-002   8.03183000296390       0.118937065156215     
 -4.090413809564870E-002 -4.455165147138066E-002   7.87320816241897     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.198193799084633       0.216475465911015       8.092100054559209E-002
   4.29056338338138       0.226762201392640       5.033616300104417E-002
  0.274005359810489        4.19367978319626       0.128080353470832     
   7.97934998809593        7.93975035664728        4.12797321026391     
   4.24483800757662        4.26393354536438       0.161316319837580     
   3.84678588181684        7.93629224447375        4.10976061156458     
   7.83481729191262        4.00219739295830        4.10829528158248     
   3.90978747486664        3.82993026642164        4.03532573690377     
   2.06181393660215        1.99593451942174        2.04919414471679     
   6.11875737753638        2.11372520456209        2.05229803428092     
   2.10305079172352        6.04838630496945        2.11777509979787     
   6.09556989282906        6.16182342593106        2.14487387716650     
   2.02356825029681        2.03229317715213        5.99963111986405     
   6.06434707670420        2.08411741969390        6.00230475739397     
   2.06928308958379        6.02530503132372        6.04811857340154     
   6.06692995701391        6.12839028988998        6.05777583244181     
   2.34605612054782        1.63685662153749       7.999336342462925E-002
   1.77078178020657        7.89735182980025        2.51014023283543     
  0.133122821390907        2.27460863066757        1.67651423473510     
   5.74929840075644        2.24856766849550       0.190370507339153     
   6.48786712791268        8.18026869768635        1.88381936120675     
   4.01449148656712        1.69398420115123        2.40312978413407     
   1.72895038165658        6.26586565010758       0.142975787994084     
   2.38176093063841        4.17289741231820        1.79661495603720     
   8.05960780401282        5.86433725025274        2.39516263033148     
   6.25994777503565        5.71293467532955       0.118157200424134     
   5.74899115066152        4.05865871746946        2.32347851492117     
   4.12026633495722        6.42470612507028        1.89790432345212     
   1.83997458762145        2.42401750670904        4.00228681283740     
   1.71969663371377        8.01539297639519        5.74508307746572     
  0.115916769277439        2.27782416261479        6.28545864050701     
   6.48618394860118        1.97794911220818        3.95812166664546     
   6.37841167840357       0.269004368582528        6.25425547758930     
   3.95594680147665        1.73865553961872        5.71544990857551     
   2.47099618891887        5.78852537675643        4.06303163627607     
   2.40806485343832        4.06265096016629        6.33903962157044     
   7.97506307337663        5.84820760772166        5.73148973753197     
   5.86173121681649        6.54455230126002        4.15117195369755     
   5.72141661408878        3.93367509712859        5.74797983924718     
   4.17440419980316        6.41345782522363        6.38187420685234     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.173856985886     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.201770261790575E-002  6.559291255606803E-002 -0.436045681937530     
  4.605243487318139E-002 -0.155880195520351       4.713210075264247E-002
  6.541888899750008E-002 -5.020116682893728E-002 -9.238244674991375E-002
 -0.323084100240684       0.110625535014387       0.228879830013073     
  0.103365798866301       0.119559833621243      -0.232297402151012     
  6.131870840266918E-002 -0.200453490331495       0.312517768558105     
  0.270868531134321       0.183311991580667      -0.189869951413955     
  4.378584350119111E-002  7.801828165493834E-003  0.158100442587529     
  0.178483938776189       0.244082527149414       3.412736526379249E-002
 -0.229969670131714      -5.857974398111776E-002  0.431398575488638     
 -0.134699889198638      -0.369454808092605      -6.940448644433298E-003
 -0.140436280274576      -0.295400696840030      -0.114883480052893     
  0.320454396300279      -0.222273862932516      -0.181314345673693     
 -0.148614673511854       0.457535616763711      -3.457171072216274E-002
  7.666843536251779E-002 -2.440252846842712E-002 -0.101857995444312     
 -0.105449934819770      -0.133854571974221       0.186112737916615     
 -0.183548369494147      -3.075066905993388E-002  0.401484003004843     
 -0.135680297659320       0.508276121605924      -0.223958059490265     
  0.157008846609755       5.789596648832584E-003 -2.673991701572057E-002
 -0.300357493711576       0.439449475788244      -0.678009158346580     
  3.633158953641551E-002  9.710047489453326E-002 -0.148999001837191     
 -0.177941238461491       0.281723014595738      -0.165090047716172     
 -0.192056672659118       0.286870730653425      -8.894312099570541E-002
  0.267699529748933      -0.432043140901766      -0.312964865797652     
 -0.337052559325854      -0.130113788903400       0.229442721309728     
  0.376907952465763       0.243467842468750       2.286449065343357E-003
 -5.603012167339076E-002  0.122096095069962       0.375514621406365     
  0.555000117217418       0.157863935034010      -0.381181561396576     
 -0.217666982156486      -2.596341081320716E-003 -1.647880474933630E-002
  8.715632778048243E-002 -0.564923586526170      -2.247672383220902E-002
 -0.160677734832892       0.288889519361506       0.204561743952299     
  0.106636567946873      -0.496951634300939       0.311803394327240     
  0.295302089892089       -1.00121762255992       0.356044476835838     
  0.148900727845445      -0.161754883623134      -0.164496086921137     
 -0.100710024323547       2.445609835101427E-002  0.504672849974492     
 -0.162352918383972       0.230535542011785       0.114771800904034     
  0.224816319343751      -0.129221889117184       8.142961412893793E-002
 -3.731760955789518E-002 -0.116883503528056      -0.180659854407864     
 -8.121108659494977E-002  0.590178728843348      -0.244481025373933     
 -0.264704332296610       0.128191800142769       7.034320147819835E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.5835672727710       -4.13245165227846       -9.95220458851766     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.606470586786263       -7.05152716467744       -1.01071064529558     
**************************************************
     Configuration num.     59
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.651566823322734E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04315154877513       0.217775755767675       3.573508058065880E-002
  5.008201727177593E-002   8.03413338503365       0.115172679938109     
 -4.089296089062231E-002 -4.453947757002016E-002   7.87105677955357     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.202566490275227       0.215874943635086       8.328695579813764E-002
   4.29282061091940       0.228545377240211       4.933593083389769E-002
  0.275006571827258        4.20129543282859       0.125365856418134     
   7.98330612511822        7.94236252531859        4.11089827779529     
   4.24988740509191        4.27362950167585       0.152394357616138     
   3.84885995722610        7.93707836835822        4.10338730269152     
   7.83857400558907        4.00860183312713        4.09565259223658     
   3.90777541968899        3.83238288272774        4.02558579337013     
   2.06047874568211        1.99511462443738        2.04596370597220     
   6.11631413651356        2.11508459803350        2.04287534703506     
   2.10268969107714        6.05038436205094        2.10895796933660     
   6.10322208911944        6.16439297325251        2.12820406563391     
   2.03006047147293        2.03350148194923        5.99329730126943     
   6.06818709166953        2.08357581187440        5.99723046062706     
   2.06725094771884        6.02721596707381        6.04551707561402     
   6.07211319057494        6.13836458397486        6.04928415038720     
   2.35089769616249        1.67026563156625       8.066449310739265E-002
   1.77440703356865        7.88453905903536        2.49453769219361     
  0.133462294457991        2.26379095661613        1.67628716131189     
   5.77405923146089        2.23945110191474       0.173814301403547     
   6.49007200297353        8.16466808739588        1.87596630784082     
   4.02349497618638        1.70473663418151        2.39067392541631     
   1.72908534547516        6.26892369043025       0.138523456528956     
   2.39192015759749        4.18033708115947        1.78789738659750     
  3.203997184499621E-002   5.64363904663605        2.34500271186775     
   6.22023468373917        5.69152420024942        7.97485487538873     
   5.74266373741043        4.07186107215636        2.32024472745315     
   4.12077550200225        6.43056957344566        1.88450000010209     
   1.84084643362243        2.39871434806116        4.02079034328032     
   1.73698460975873        8.03510594840767        5.74659916622943     
  0.128680146997459        2.27558030548205        6.26310195001023     
   6.47878211120165        1.99545188577363        3.96034179456179     
   6.37619595324966       0.266908648904586        6.23955978753582     
   3.94707028380634        1.74839523754527        5.73241380055146     
   2.45327947966971        5.79588929147957        4.04787779461435     
   2.40238949692807        4.05351253485268        6.31829924497664     
   7.95657929676862        5.84717541010930        5.73079428228314     
   5.87331095797301        6.53993403154687        4.13757551212399     
   5.73031208889053        3.93515904782897        5.73763967749286     
   4.18887153065814        6.40194667446861        6.35550178586321     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.091391682552     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.673588335626404E-002  0.144554360003393      -0.463204919050966     
  4.594787869817624E-002 -0.117821328081149      -2.261417941057539E-002
  4.948720333247505E-002 -0.169579617225059      -0.141279390257820     
 -0.338151186767619       0.160388680118330       0.258772627984330     
  0.108128598514897       3.026437510760418E-002 -0.270711910674212     
  9.909331139449103E-002 -0.178861838634246       0.297859813394953     
  0.215243508940267       0.116674608314874      -8.827861717380033E-002
  9.734419168815261E-002  2.440641563514933E-002  0.215850931128547     
  0.239475426501697       0.279137949435038       0.106239362654107     
 -0.151790967568440      -5.460264662129699E-002  0.521861163392423     
 -7.015404937659628E-002 -0.470041710503585      -2.827635344842483E-003
 -0.182415168835468      -0.326894690616260      -3.284067432572248E-002
  0.230274304062179      -0.202013882728887      -4.927340795452558E-002
 -0.125080314171321       0.565608019594944      -0.117517473042920     
  0.113574399668463      -1.585182905354882E-002 -0.219309574774480     
 -0.171794260786521      -0.180414371805876       7.323105558949461E-002
 -0.181650484725137      -0.169243645819825       0.347279913014153     
 -0.189311297577867       0.729476232986546      -0.187279081124356     
  8.649733267691911E-002  4.732725229614620E-002 -7.481965884861605E-003
 -0.356085758072660       0.479972251144602      -0.588024343315792     
  7.228688369485144E-002  0.282097182093240      -0.148770561678520     
 -0.210840796158101       0.183438839654454      -0.104983949865850     
 -0.171767716739084       0.264983731732672      -0.109920153727983     
  0.240871706341730      -0.479666105872307      -0.277766968593439     
 -0.417612898438193      -0.119578388212522       0.190873365858293     
  0.403325205637937       0.124988726706329       9.539948358142593E-002
 -7.390673316234132E-003  8.473367559722957E-002  0.262834397383441     
  0.540729928471695       0.162033085828818      -0.359934611859919     
 -0.166458165180188       8.737602570582992E-002 -0.336145749174801     
  2.062214386978852E-002 -0.636736429938385      -2.675856480164326E-002
 -0.267812733826429       0.301538179296126       0.331950699597032     
  0.123327038112611      -0.611648468289970       0.164797664542812     
  0.336277010376187       -1.02781012562798       0.366118768772992     
  0.323438926983012      -0.242979253442267      -0.279707399932586     
 -4.180873812828969E-002  8.014837647314249E-003  0.609731557269708     
 -0.149829557103116       0.254481964329543       0.173991303562325     
  0.553426509398960      -8.385856528885449E-002  3.543828550561086E-002
 -7.478166927850649E-002 -4.248346711788902E-002 -0.180960128884180     
 -0.130779291364357       0.604618909398778      -0.202091597724503     
 -0.485457867285704       0.216903139249886       0.162146054958318     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.4070232032464       -6.70597434310402       -10.7276607419758     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.356907886881315       -7.09665441756599      -0.638812070069188     
**************************************************
     Configuration num.     60
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.651566823322734E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04591005360276       0.223028472326456       2.562627755142170E-002
  5.011811401373419E-002   8.03608917539930       0.110567661316629     
 -4.088200272578967E-002 -4.452754224115336E-002   7.86894755743584     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.207232165211394       0.215691771389135       8.487155256813220E-002
   4.29499669554944       0.230825374819429       4.895086509529020E-002
  0.276207606171816        4.20842842039252       0.122290465297996     
   7.98513417338079        7.94604196523262        4.09293583856422     
   4.25492442050062        4.28326311039174       0.142529628276424     
   3.85081032711216        7.93769729769790        4.09646856676290     
   7.84195056631575        4.01559394845118        4.08179499417435     
   3.90559531885019        3.83458597092810        4.01631468772643     
   2.05912896938172        1.99539322431729        2.04304304833596     
   6.11266776906598        2.11621705811439        2.03579659768260     
   2.10152264031892        6.05147815258520        2.09909942654549     
   6.10954872664498        6.16531716916840        2.10994206922924     
   2.03702203208417        2.03406333786256        5.98647742165884     
   6.07120050905456        2.08570743160665        5.99132451544565     
   2.06520242146561        6.02872454824011        6.04113623880260     
   6.07582404186068        6.14730918912564        6.04056301574313     
   2.35248535277391        1.70171233235885       8.615107905141403E-002
   1.77468750687335        7.87928109070189        2.47540576507361     
  0.137631525183111        2.25574861231267        1.67422397953742     
   5.79228932528900        2.23919976390848       0.149089102042524     
   6.49237500912095        8.15239595679633        1.86633728677368     
   4.02711913871300        1.71985630261640        2.37749540590881     
   1.72753001455262        6.27582286105867       0.130896049088047     
   2.40593853363198        4.18295783465847        1.77546846413457     
  4.165972736825246E-002   5.63387371071501        2.34431133675932     
   6.22661424608282        5.71768311798691        7.95807960275546     
   5.73320797019137        4.08673184383896        2.32076297386269     
   4.12594720265005        6.43870939928703        1.86636508555624     
   1.84001017920339        2.37504084325670        4.03597599639387     
   1.75285969950856        8.04717794798265        5.74621966181253     
  0.138614053346891        2.27968357246090        6.24653283267514     
   6.47057646268128        2.00358511217975        3.96366103166397     
   6.37723370691778       0.249732221716583        6.22979789881529     
   3.93998909231744        1.75254575250842        5.74481764903162     
   2.43483626000307        5.80352754725385        4.04056521764128     
   2.39512174275060        4.04682407154702        6.29695588871683     
   7.94379521818589        5.84559914924571        5.73160327070252     
   5.88362250449614        6.53240999119327        4.12045057350745     
   5.73707321040055        3.94680554584506        5.72407964311705     
   4.19791221057891        6.39486668272915        6.32792114527295     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.050667264935     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.700567222836215E-002  0.205435995635338      -0.453316960033883     
  5.821833787132647E-002 -7.794800342327593E-002 -6.824454539705803E-002
  4.101203863595314E-002 -0.277675688230720      -0.176154090982989     
 -0.353453661015845       0.166357288985028       0.261214229431852     
  0.116857576529358      -4.087393605295685E-002 -0.272041983584258     
  0.139563336847752      -0.167571378529549       0.243718539312557     
  0.144180404050910       7.391326290189741E-002  7.706942401344086E-004
  0.142559493394636       5.935247011874371E-002  0.226076626506510     
  0.282512525607690       0.304466893187474       0.156163769592864     
 -9.189484891762006E-002 -2.220955062781044E-002  0.483351586958798     
  1.920297384174558E-003 -0.522116965081310       1.281699421975345E-002
 -0.202846066970882      -0.330236016724738       6.767203351102916E-002
  9.267966782009486E-002 -0.181568553455239       0.115868458994804     
 -6.974401879014552E-002  0.495616541019949      -0.176962225229930     
  0.128738815679765      -1.126463131418092E-002 -0.294752507122765     
 -0.203611532764419      -0.209742839456603      -6.743664797165336E-002
 -0.153590772370802      -0.281897724835493       0.133696978477622     
 -0.215969843721544       0.823278488765327      -0.134311772230624     
  4.735030672701163E-002  9.936236465360562E-002  3.087037788839498E-002
 -0.386015451154979       0.478228994391661      -0.411331053711295     
  9.824143434314876E-002  0.435687933714928      -0.153837453947577     
 -0.284075915708486       5.009095277534519E-002 -2.259180597950980E-002
 -0.137291666086704       0.207306227058577      -0.131922823227148     
  0.191832684286945      -0.430128027251855      -0.213546063812125     
 -0.504576055159827      -0.111069458823090       0.140415640355658     
  0.380698532494445      -1.189994751500342E-002  0.191613785225369     
  5.454432903833482E-002  2.979189232852227E-002  0.147644468217053     
  0.498733724813160       0.159641364893385      -0.320161137419391     
 -0.117207354009493       0.156702149239880      -0.542464592159655     
 -2.128742961736110E-002 -0.576656897276139      -6.096402818880303E-003
 -0.310079741780058       0.261316701085599       0.404376511601348     
  0.143438055858765      -0.662238949228950       9.206748686323597E-002
  0.319366068429193      -0.737998233813657       0.329049040366863     
  0.454153053348915      -0.280021650167614      -0.370407268761051     
  2.745047728192294E-002 -4.338718615778081E-003  0.624080225682018     
 -0.119145292312551       0.203338703410808       0.220016351497343     
  0.811563050057633      -5.764742643305523E-002 -3.114565881377243E-002
 -0.105412449673343       3.862852859450292E-002 -0.140568276944127     
 -0.160357186863479       0.490338368791324      -0.150415170290089     
 -0.653794630945645       0.271921252635660       0.249194220739204     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.8467909618760       -11.6819591322970       -11.5720200716051     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.790388684935643       -6.83955496441553      -0.466821169869408     
**************************************************
     Configuration num.     61
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.651566823322734E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04795729951319       0.228941804859982       1.599551862594908E-002
  5.015572192282695E-002   8.03760121022865       0.105127276781998     
 -4.086947803717043E-002 -4.451390069807742E-002   7.86653681159882     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.211569166373441       0.215788919335846       8.547666721504220E-002
   4.29727484342801       0.232861659578433       4.917017930286363E-002
  0.277400266669253        4.21426288046566       0.118523457805724     
   7.98540035691351        7.95045001765087        4.07519849744331     
   4.25947787422441        4.29330210854837       0.131837640754956     
   3.85264471575090        7.93793937147625        4.08918296989187     
   7.84517503394341        4.02318344264503        4.06812174299280     
   3.90340525304068        3.83667635801842        4.00706087593705     
   2.05866717202517        1.99684764017361        2.04052890518950     
   6.10781110966609        2.11834656013670        2.03023578897877     
   2.10099733342572        6.05158108757599        2.08881592139072     
   6.11320385278116        6.16541138671336        2.09066431917952     
   2.04344303329066        2.03460345378068        5.97863922990056     
   6.07374636740271        2.09092895789684        5.98421314738406     
   2.06390130697846        6.03071184701598        6.03506217589841     
   6.07761581026198        6.15643595137495        6.03105529382190     
   2.35082782161204        1.72856041971050       9.305316481062841E-002
   1.77157610817657        7.88372143168351        2.45207186728955     
  0.145588147562406        2.24970377921594        1.67252642012072     
   5.80360522447572        2.24752841896811       0.120509259718160     
   6.49659883277083        8.14386101166092        1.85566032534624     
   4.02513181073574        1.73509468299446        2.36268616151807     
   1.72403736586926        6.28600412059245       0.121718390646423     
   2.42184272521360        4.18080118148124        1.76047442575140     
  4.842167906710605E-002   5.62165899944450        2.34562801171847     
   6.23652656634788        5.74542186926392        7.94187223900539     
   5.72327847621717        4.10416228939397        2.32267850820598     
   4.13471417283710        6.44807573215177        1.84405916488255     
   1.83709101323473        2.35489877417672        4.04378937035884     
   1.76836459768440        8.05092034256188        5.74555937760561     
  0.146015371418359        2.29160826103737        6.23577253707040     
   6.46146272679214        2.00388943287614        3.96824529013062     
   6.38173853237068       0.221875856034113        6.22413481380686     
   3.93508085149042        1.74974062326194        5.75177951361657     
   2.41474875847503        5.81188840119761        4.04059021297225     
   2.38562335707809        4.04534891941017        6.27636893013495     
   7.93920618634447        5.84254954256751        5.73466503858219     
   5.89053587934202        6.52476914252019        4.10221873556387     
   5.74193018789921        3.96803910321921        5.70849790417376     
   4.19843310200096        6.39352970583872        6.30286566112342     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.049605708577     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.121814049119249       0.269067851032312      -0.429728287732874     
  3.174487083780295E-002  1.004348998945938E-002 -0.116008120532056     
  6.926457566306818E-002 -0.388262774722772      -0.219157292826291     
 -0.322586435874354       0.163556838613549       0.259884750558153     
  9.322581786208632E-002 -0.117799796298785      -0.282930918782752     
  0.139023163634234      -0.124423238037985       0.199159675677486     
  0.101911911123668       2.033639874744392E-002  8.399563703045133E-002
  0.138769690718091       7.904938566998577E-002  0.231217870196438     
  0.300316227028990       0.312600662800157       0.166527064340934     
 -2.553627537215190E-002  1.503174022878226E-002  0.385579778118763     
  4.031143732893816E-002 -0.490216917723566       3.639983417784011E-002
 -0.174612243739853      -0.301515365152950       0.184040503884282     
 -5.853193988094091E-002 -0.165436076419311       0.301966641843342     
 -2.102797744672643E-003  0.324587715607695      -0.215457787031349     
  0.114089451758795      -6.868809138012760E-003 -0.316311176549301     
 -0.190768736478522      -0.248926179033061      -0.196962884511822     
 -9.125055452995089E-002 -0.383432230421844      -5.106782444178268E-002
 -0.204347065379517       0.738992874965281      -6.705837411335144E-002
 -1.645124822929876E-002  0.160726680118599       6.960222871928567E-002
 -0.392932477704074       0.445283231443695      -0.207129978362047     
  8.932078180610020E-002  0.552585845667960      -0.149225352639321     
 -0.330517898049040      -7.496831057246660E-002  7.597674956652517E-002
 -8.501319800994331E-002  0.119640615307808      -0.112860533672407     
  0.138229815306699      -0.294050866631055      -0.126377119506150     
 -0.552465708911296      -8.235193639716532E-002  8.724310027466087E-002
  0.312435271603807      -0.132685999893174       0.286755614524277     
  0.119653658933607      -5.613426306790072E-002  4.375975071672022E-002
  0.391702530735417       0.133457297036774      -0.253650112756684     
 -7.527247590866894E-002  0.224978825983762      -0.725532121646468     
 -8.998056187795093E-002 -0.544204824607624      -1.467893610785348E-002
 -0.326200027099230       0.178539045308588       0.427097184028779     
  0.160284206616604      -0.653251809990406       6.481879100894263E-002
  0.259408345102330      -0.304867399286525       0.259831230890734     
  0.549613242939966      -0.266362355534083      -0.447526160496701     
  0.108367214294842      -1.656815584530625E-002  0.497557753900153     
 -3.629117518076148E-002  0.218638445422254       0.268970950227924     
  0.900155092444646      -2.461319518326570E-002 -0.107942509553021     
 -0.112899985447124       0.100870688483918      -0.105444573444320     
 -0.179888918055363       0.335626210343608      -9.966639735291316E-002
 -0.673499933151868       0.284875341682108       0.306223754005902     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.6572507401940       -17.8213705385187       -11.7971069909586     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.605557846009796       -6.49447423393398      -3.152449895772189E-002
**************************************************
     Configuration num.     62
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.652247636096678E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04891603496843       0.246290420102048      -1.563667054107624E-002
  5.024409457302729E-002   8.03336480437316       8.282073653765887E-002
 -4.080689590344753E-002 -4.444573797620906E-002   7.85449103366395     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.226685770015407       0.217642470967374       8.143823814974079E-002
   4.29840599302650       0.238879459238030       4.936209867145457E-002
  0.283514707318575        4.22284736635323       0.102629534104481     
   7.97559710945534        7.95512535007679        4.01420955435689     
   4.26949555683135        4.32001317911283       8.890036502132835E-002
   3.85392082326722        7.92617215583314        4.06028951114045     
   7.85085588794831        4.03993393048032        4.02223165811664     
   3.89366844294050        3.83694429495479        3.97901169534723     
   2.06546020052915        2.01158612093525        2.03286939487267     
   6.08775913208510        2.12132682168563        2.01686980067474     
   2.10074752018131        6.03059361105393        2.05163229637103     
   6.11273036346277        6.15257344650889        2.03139463791903     
   2.05677426213834        2.02589550596153        5.95709591726349     
   6.07898333531258        2.11122945402601        5.95351346570539     
   2.06651777011886        6.02739452783433        6.00025250305602     
   6.07283497036709        6.17078399272915        5.98374506527092     
   2.33280158832275        1.76883694372927       8.608393864967326E-002
   1.73457398425697        7.94083045212250        2.37274252742256     
  0.172716081488940        2.24821080242703        1.67916580887841     
   5.79417426823745        2.31471682812888       3.290856441303795E-002
   6.51474599903090        8.14673915434967        1.80776680773924     
   3.98518517293727        1.76318303347575        2.31710483953077     
   1.70915515105577        6.31502888408321       8.663206591338461E-002
   2.48257837019585        4.15351328661630        1.70022207562318     
  2.909602344995946E-002   5.56727498588704        2.35136997508427     
   6.32622718772266        5.85482938776441       5.174825980457837E-002
   5.70392624353261        4.15691058182389        2.31783462428858     
   4.17082789266477        6.48120413808762        1.74834992700672     
   1.82214629314534        2.31389849540948        3.99765831499623     
   1.79948841401487        7.99892271915474        5.73394416878628     
  0.161818760230799        2.34666749606800        6.24300341818559     
   6.43915074013136        1.94577879740258        3.98549896605790     
   6.46262866603558        8.15909429723940        6.30154169265647     
   3.95465892761505        1.71304367098939        5.71747717340511     
   2.36568597331233        5.83146313396917        4.05991646283961     
   2.35876899945930        4.07214784143114        6.22473032666942     
   7.97666693103351        5.82060106339041        5.72433427317338     
   5.90216137696155        6.49969037525288        4.02943181393756     
   5.74074695520689        4.04779929073525        5.65204441694521     
   4.15509244244582        6.40832710371789        6.24605661890794     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.135094771344     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.774001054607320E-002  0.354980107482527      -0.325854487123526     
 -0.102195209408071       0.300824510211993      -0.353780114354222     
  0.213966226929654      -0.627788936693970      -0.366236597454805     
 -2.545253887422924E-003  0.121289905586255       0.256846674893353     
 -1.706238401472231E-002 -0.243628900888172      -0.373388037170932     
 -2.737270735860092E-002  8.121706499201821E-002  0.157247158073034     
  7.274344192266072E-002 -0.150105736929722       0.281246170663700     
  3.233773650620803E-002  9.311714362983427E-002  0.287644970518632     
 -2.301434456918994E-002  0.157426395710641      -0.190349057768866     
  0.165256192104161       0.167454244272167       1.316750621682446E-002
 -6.579560507105851E-002  0.273244642190020       0.158727380345261     
  4.208542247223056E-002  6.640041343966577E-002  0.395268495422279     
 -0.236236920221441      -5.838256833959683E-002  0.363304786874412     
  0.109871408974070      -0.110515586163365      -0.253597374393381     
 -0.112856519599455       3.156691003979547E-002 -8.883700586096610E-003
  0.156633196224486      -0.435401114976739      -0.230790678581318     
  0.180008639526708      -0.554871128950900      -8.841237203117457E-002
  6.595644302158511E-002 -0.226251611795301       0.104593335743179     
 -0.430224839340451       0.332593706611197       0.121511536417135     
 -0.271038103046082       0.166090299749324       0.420037194612543     
 -9.319173565925826E-002  0.361907156277134      -8.331218659439642E-002
  0.212280572223305      -0.259556026651203       0.280367613195674     
  9.053779691636298E-002 -0.198807703479019       7.469410532963307E-002
 -0.101176787996289       7.724497341792967E-002  0.213192919468511     
 -0.477946381289894       7.279580644563308E-002 -2.337050214722750E-002
 -6.522411039907569E-002 -0.341060255419749       0.317536596110724     
  0.152779799835804      -0.380294666451342      -5.626244561960580E-002
  0.168241741738511      -4.154337188418249E-002  8.077345770912410E-002
  1.146665666263290E-002  0.405777947083962      -0.411508514398988     
 -0.341384575192105      -0.365666313116634      -0.189836132741792     
 -0.274600690736601      -0.174277496522576       0.197412190101660     
  0.123260519879570      -0.250388389061379      -7.295971116442473E-002
  1.192422446575751E-002  0.506077075071232       4.927255553993393E-002
  0.216034030159252      -8.297987499865080E-002 -0.520046726937817     
  0.377650592039109      -0.127666756496074      -0.447094516708594     
  0.364912926432034       0.339315479087466       0.332783505844901     
  0.149645984625574       0.123233138608367      -0.312092979178163     
 -0.172370062355573       0.207497576449174      -5.102802338350464E-002
 -0.200301538420929       0.211960988149429      -5.953510007457442E-002
  0.127681388614666       0.182017957256401       0.304153243341561     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3084930282409       -25.2273420653973       -8.17884604159402     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.452681742784079       -5.05270402739895        4.08985073296994     
**************************************************
     Configuration num.     63
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.652247636096678E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04731890215345       0.251712333464762      -2.419305893842589E-002
  5.025548929426791E-002   8.02970752215455       7.614133651701548E-002
 -4.078201602092311E-002 -4.441863949947982E-002   7.84970216629047     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.230670483244599       0.219273521585811       7.816988367486066E-002
   4.29687134471642       0.240958917496729       4.927614604310742E-002
  0.285996371781017        4.22243372085285       9.657298885831760E-002
   7.97011523791794        7.95433477614035        3.99780996659562     
   4.27197401805867        4.32701006823151       7.458236544762428E-002
   3.85248670668451        7.91992923897177        4.05268047052164     
   7.85074214650156        4.04277639762263        4.00969579265343     
   3.89066985829813        3.83621706541791        3.97144266206422     
   2.06756500643913        2.01779202791783        2.02926057638608     
   6.08119736661162        2.12123965849295        2.01376844494319     
   2.10089082656814        6.02288540306109        2.04183528523338     
   6.11033655735409        6.14757934869802        2.01737419389982     
   2.05835083137053        2.02236950143210        5.95263506238993     
   6.07935818218006        2.11709693793167        5.94311549702795     
   2.06758847806627        6.02459591394277        5.98810453988130     
   6.07004592821829        6.16936949835007        5.96770659986819     
   2.32613064099947        1.76685697001802       7.694028807547058E-002
   1.71867827075760        7.95666948499019        2.34938017223283     
  0.174934960373858        2.25505862884414        1.68397856864941     
   5.78128958012132        2.34125040026343       2.210973783211455E-002
   6.51795142563636        8.15746221687032        1.78817731649660     
   3.97156571222984        1.76388109586789        2.30824169964113     
   1.70702669218929        6.31730954306404       7.631189594203162E-002
   2.49824585751740        4.14668260260605        1.68717172253575     
   8.05893336882012        5.80015130371721        2.32835831287324     
   6.33943076811774        5.86450157516418       5.512272960213403E-002
   5.70318548697324        4.16384921137162        2.31430403313306     
   4.18584934863006        6.48880457040334        1.71854237900674     
   1.81758930681932        2.31363917868013        3.96553028924498     
   1.79771077138771        7.96755926692902        5.72532410463903     
  0.162299072472728        2.35963675633376        6.25500826189625     
   6.43396004515978        1.91701334666883        3.98608174371909     
   6.47314645751981        8.14360957163601        6.29496969877696     
   3.96560079666861        1.69615752653368        5.68952572471840     
   2.36457660963973        5.83236297681049        4.05780443763544     
   2.36009314142072        4.08719597501454        6.21781333713789     
   7.99450050191373        5.81331784173028        5.71037032399367     
   5.90053409087158        6.49666664249785        4.00716611496733     
   5.72989231729280        4.07356169363865        5.63416212611792     
   4.13900087528939        6.41686367638233        6.23803665539666     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.152404393797     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.418096522587489E-002  0.347097579413003      -0.249309474749332     
 -0.124170436406424       0.362479316039008      -0.383450609834295     
  0.265333018919371      -0.654106563493369      -0.307164837992422     
  0.102732013034760       9.401816696360300E-002  0.212720569648651     
 -7.891708791296349E-002 -0.228791495845213      -0.340051360493521     
 -7.054361853325093E-002  0.138673161990212       0.104226510508588     
  8.392882036461362E-002 -0.185647237687937       0.227618679245561     
 -2.569167749826673E-002  8.669809521524506E-002  0.247796525226803     
 -0.177427529229494       9.442687850746594E-002 -0.379646767359002     
  0.196027280728671       0.223559278861473      -4.514878698400639E-002
 -0.114171981391783       0.460733142088189       0.145574494732330     
  0.108969107923562       0.177205395796308       0.422690241622765     
 -0.205441928590409      -3.099411251623546E-002  0.209336684934214     
  8.845550880227078E-002 -0.136132947600812      -0.186799797620032     
 -0.160933941175840       1.255591952014547E-003  9.006252295235098E-002
  0.247217874455551      -0.416092355404210      -0.151003216426929     
  0.252951074330848      -0.546449890349252      -1.989691300395245E-002
  0.147697982667986      -0.448448032753529       0.168447699164531     
 -0.457342870639993       0.364357759311106       9.122410199712704E-002
 -0.217644154985743       6.411618425861904E-002  0.414968732700797     
 -0.146035439203201       0.229749637896483      -4.708304118160180E-002
  0.392065051324168      -0.280103264140686       0.304713887976103     
  0.112656376091015      -0.254295793786256       0.192159534036822     
 -0.152035270007756       9.173792175144420E-002  0.252983090736520     
 -0.372050907308967       0.140839186472453      -2.729834385151942E-002
 -0.148873636405134      -0.344549887515806       0.163183940577733     
  0.124066911746644      -0.464405023072726      -3.167471593961099E-002
  9.343512973931886E-002 -9.979040977959355E-002  0.181941619164949     
  1.239121365872373E-002  0.420197769684642       2.367166044923369E-002
 -0.384808328569885      -0.181371195220089      -0.250385072137601     
 -0.302853501743304      -0.274292359213172       4.128611367277944E-002
  0.111325911548488      -5.764234755106388E-002 -0.108546447365300     
 -6.543271048147106E-002  0.555614835866104      -1.352783788382917E-002
  7.971976600819357E-002  1.656833719869943E-002 -0.434550713550874     
  0.409255356178218      -0.165445322742263      -0.688551403448710     
  0.430949997936198       0.291555032595010       0.293526505355142     
 -9.672774991771878E-002  0.161755743124086      -0.325400402484835     
 -0.184750272395829       0.212326114441182      -2.227598284104226E-002
 -0.135394299964891       8.941482808507631E-002 -3.576587682433916E-002
  0.346783376009919       0.137597076200510       0.264125546652382     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.3134434568227       -22.5746330950962       -5.70411868959011     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.389459541206423       -4.30545027433823        4.69889492319882     
**************************************************
     Configuration num.     64
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.652247636096678E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04512234371658       0.257649976452398      -3.327220030867490E-002
  5.026479276560950E-002   8.02532421276800       6.897968542938131E-002
 -4.075625083151065E-002 -4.439057677057651E-002   7.84474289544420     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.234381231103754       0.221434116319972       7.454982872424933E-002
   4.29516641992651       0.242775920454776       4.844003846956534E-002
  0.289446193809771        4.22040101074525       8.970584273090823E-002
   7.96465124535803        7.95346209136799        3.98160896331780     
   4.27416089871044        4.33422054299265       5.883582064607615E-002
   3.85046667538765        7.91327202251310        4.04380741618067     
   7.84987724807274        4.04538517538240        3.99649239787896     
   3.88727393707555        3.83613701511082        3.96372627314009     
   2.06948994993333        2.02453854908560        2.02299519377744     
   6.07458431087932        2.12252596781418        2.00999167228494     
   2.10103349447781        6.01741237467895        2.03258253188884     
   6.10787526780829        6.14386657592683        2.00544135601933     
   2.05978345263237        2.01845379649751        5.94702689465474     
   6.07921743004797        2.12254289845318        5.93089151811528     
   2.06720910824065        6.02148024584257        5.97589920148188     
   6.06736801526550        6.16577382333775        5.95034323148816     
   2.32128298656289        1.75933319612286       6.720635620894293E-002
   1.70303849197159        7.96549844548302        2.32761454892589     
  0.171444495221869        2.26795894007910        1.69018813345072     
   5.76472262735528        2.36782861158967       1.964672088297433E-002
   6.51797830956402        8.17119915214788        1.76840247722109     
   3.96144485109521        1.76122454871661        2.30050860187264     
   1.70497416879180        6.31465269699011       6.760877579227752E-002
   2.51017057839397        4.14294948010691        1.67933511875413     
   8.03271869027402        5.78652699450324        2.32099200272672     
   6.34996877091745        5.86826933174752       5.987600913954326E-002
   5.70475760089004        4.16335639008169        2.30885854976537     
   4.20145431111790        6.49588253980658        1.68962752450607     
   1.81280610223185        2.31872214902895        3.93385724634789     
   1.78918226639319        7.93427851773678        5.71360711054644     
  0.158424669886159        2.37050195343271        6.26770363382982     
   6.43073001072714        1.88723179821263        3.98407920694359     
   6.48280599112875        8.13948247187534        6.28692569615844     
   3.97560997994548        1.67982215243798        5.65463834499146     
   2.37048163057134        5.83076281631205        4.04623693722166     
   2.36878256676334        4.10613902385597        6.21441858805084     
   8.00910322969670        5.80843907654416        5.69160988302774     
   5.89780364668800        6.49902725769430        3.98376890398423     
   5.71577734292728        4.09952985840789        5.61547308768453     
   4.12754260379712        6.42730366407258        6.23308263287116     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.166696508793     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.498713719197189E-002  0.322557596804113      -0.160037016469277     
 -7.909122054572355E-002  0.417147585751464      -0.394525663187919     
  0.265687597755361      -0.642940567486991      -0.192898298815081     
  0.146809861586053       5.560279062890221E-002  0.151440394519397     
 -0.105023470135407      -0.185404049715183      -0.260785040908300     
 -5.464639003037183E-002  0.167763095499008       1.068820783881234E-002
  5.255823781429075E-002 -0.224364403664097       0.139163544584162     
 -4.008166411330906E-002  8.226725407461442E-002  0.176541043783704     
 -0.327878614883184       3.781829863011550E-002 -0.530644440448890     
  0.221143494902469       0.267243708044984      -7.187409925261148E-002
 -0.156800717270820       0.574735880606546       0.107396396469968     
  0.142791071886807       0.238854143346770       0.417938148380934     
 -0.192775087141854       6.757711882120597E-003  5.951972733178829E-002
  4.594208569316477E-002 -0.136999215679473      -6.588198668613393E-002
 -0.165065156020425      -3.912742905165300E-002  0.131889700098870     
  0.305872719750135      -0.325056630596148      -5.698690010305323E-002
  0.295204809243295      -0.504575655514625      -4.638898995867900E-002
  0.198836275803024      -0.605142966461355       0.225735507960961     
 -0.370278661004703       0.354328063884783       4.580356090713868E-002
 -0.159954222547031      -3.871083942620954E-002  0.289170839786038     
 -0.168388813196694       7.466898328496929E-002 -3.792280619389397E-002
  0.471419071719077      -0.283322109298668       0.313783480164376     
  0.123014567619066      -0.270519637751007       0.317897498813612     
 -0.177709243667080       0.108248994666788       0.244321367156970     
 -0.192907289214940       0.219078636062642      -2.543852198778423E-002
 -0.199536867880949      -0.330106548818360       4.404445250672059E-002
  7.719924269990044E-002 -0.456469548430094       1.934175967008528E-002
  3.369441403981947E-003 -0.157131379112768       0.270663224331638     
  7.707772469670125E-003  0.414153183114556       0.525710696518800     
 -0.394547799330206       5.341566732141746E-002 -0.284948783378933     
 -0.258890652670309      -0.360359692207269      -0.116767441692811     
  9.434769854126290E-002  0.147876292332305      -0.152292743925145     
 -0.121088216103203       0.541219173903721      -4.861079467534832E-002
 -6.717481454643455E-002  0.127695836487716      -0.298272890991711     
  0.398620654675705      -0.190093976983522      -0.800002073686974     
  0.441238405469571       0.150556062958704       0.228450433251828     
 -0.237593332544252       0.192046210543433      -0.317436960194727     
 -0.208801847920688       0.206190994710182      -3.857005330809039E-002
 -6.488842236693561E-002 -0.101594277706898      -1.666825007703256E-002
  0.443139056326677       8.931491217332943E-002  0.199269529650001     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5142854096674       -17.5241136559448       -2.49322564693990     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -1.510908745762799E-002  -3.15518442123587        5.50588155582510     
**************************************************
     Configuration num.     65
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.652247636096678E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04289905254936       0.263980317985508      -4.200375617872495E-002
  5.027387339133908E-002   8.02014450496137       6.088763805917486E-002
 -4.073277744773907E-002 -4.436501021273744E-002   7.84022475020808     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.237839601584320       0.224133014148571       7.059680255963083E-002
   4.29292787087842       0.245510878252605       4.714552174056703E-002
  0.293446729148964        4.21699623494731       8.201755570356120E-002
   7.95905682195540        7.95183835798286        3.96518262712993     
   4.27644806734932        4.34149762269241       4.212638529292600E-002
   3.84758062819698        7.90646498161928        4.03399192029087     
   7.84887108340288        4.04735324760908        3.98421229742146     
   3.88376623871995        3.83585150579618        3.95597975742314     
   2.06989616080496        2.03054189412113        2.01427902510445     
   6.06853255548242        2.12543688700806        2.00597959779512     
   2.10039921422452        6.01398568106293        2.02334422403296     
   6.10519539070391        6.14102994245946        1.99519012026582     
   2.06080776486275        2.01394358789999        5.94138493856350     
   6.07828345388004        2.12737068666820        5.91851207738554     
   2.06543317797197        6.01715640986623        5.96379296273113     
   6.06621315268662        6.16015218443147        5.93199076957844     
   2.32090637462147        1.74639779476170       5.916355581835703E-002
   1.68972272306390        7.96698877989453        2.30927821748449     
  0.165185265966586        2.28472889141593        1.69722115787424     
   5.74537821859380        2.39391246125727       2.413651752106638E-002
   6.51570208233555        8.18736067939204        1.74727176215651     
   3.95699153876650        1.75508854211591        2.29479937149845     
   1.70390169570062        6.30734195506576       6.241641147035924E-002
   2.52050047883194        4.13996984864088        1.67666543035081     
   8.00267036095798        5.77450263724611        2.31427097423411     
   6.35879500555547        5.86775979942607       6.398211455251943E-002
   5.70765655332046        4.15518243070593        2.30380686073041     
   4.21702188405263        6.50058634731852        1.66370594936437     
   1.80869626821054        2.33072227064280        3.90978931803219     
   1.77462605144903        7.90202266959937        5.69748598359669     
  0.151577142559590        2.37686279476105        6.27892929885491     
   6.42961898664252        1.86055804323368        3.97935091017339     
   6.49167727233833        8.14512208058326        6.27855269411392     
   3.98446840821676        1.66617952946174        5.61591001517324     
   2.38264184482658        5.82513533485313        4.02380144900100     
   2.38282666178143        4.12621122969089        6.21466065531430     
   8.02075606708130        5.80727107645085        5.66862494715381     
   5.89391486430456        6.50406075541962        3.95909640559116     
   5.70001143150537        4.12298375079815        5.59716137740945     
   4.12052637465318        6.43801380289847        6.23164642169328     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.179312103486     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.181580728266170E-002  0.277994773974962      -8.119112857345434E-002
  2.186505339045106E-002  0.452149796834997      -0.379576833313282     
  0.222433829816992      -0.600110227490699      -5.694961014208953E-002
  0.139530099698646       1.874498470921771E-002  9.775465555567914E-002
 -0.100725331218908      -0.119783438166393      -0.150637586067808     
  1.122246015083622E-003  0.168932857170381      -0.106239597158858     
 -2.706242417549693E-003 -0.267027134567323       3.002366183473444E-002
 -2.412204573839881E-002  6.980696212512238E-002  8.608359415906042E-002
 -0.389781534694481       4.564750404290972E-004 -0.564244521425148     
  0.231977791927504       0.298141168883272      -8.433051115061689E-002
 -0.162456583485292       0.595028166267952       5.894591395498286E-002
  0.138229213448866       0.253545921330661       0.381303141937840     
 -0.186206769057168       5.152350487575771E-002 -7.444537654157513E-002
 -6.296112562429583E-003 -0.120981982959036       6.974057993376735E-002
 -0.124496665661051      -7.265910098324023E-002  0.104485589776426     
  0.315265360885361      -0.170202038018112       4.251425729661146E-002
  0.286463531483477      -0.429756894220412      -0.121596451067654     
  0.233116677004917      -0.675058585286383       0.263913194998384     
 -0.234735536459466       0.302166969796186      -1.807075729527680E-002
 -8.698846337161725E-002 -0.149739533227730       8.306692566804412E-002
 -0.158276409839393      -6.858100496916554E-002 -4.601950889501874E-002
  0.434042856897102      -0.271878079779711       0.309348762198850     
  0.117000594215429      -0.247930397278497       0.387114303718281     
 -0.217614653721409       0.127770308326665       0.199675979831989     
  8.407410339938071E-002  0.298279889599222      -2.759423364989069E-002
 -0.213630857868742      -0.315555993434869      -5.016608572044842E-002
  2.589092899351074E-002 -0.388393179070820       7.699259326290406E-002
 -0.137749452497474      -0.208414722782822       0.338775158515260     
  4.788132836295670E-003  0.366160541694050       0.911926687218408     
 -0.369839137796781       0.308038169325833      -0.289721768518001     
 -0.162568687227520      -0.416881060143585      -0.242041820945254     
  7.852313740150382E-002  0.342246678692059      -0.188903901143754     
 -0.163296657620270       0.467515647379648      -7.039265961495351E-002
 -0.221484814850804       0.244102170745129      -0.110295659926715     
  0.340102424823669      -0.188953740290790      -0.721911872816548     
  0.395426722820362      -6.127999271350065E-002  0.154220424870750     
 -0.313378693220078       0.205101576626000      -0.283012818044552     
 -0.237075651892765       0.201883392864194      -4.851487460209002E-002
  1.938512811757906E-002 -0.327710598572964       5.295210575753696E-003
  0.469374308801018       4.378957435205277E-002  0.105221221087208     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3484342118028       -10.9069327091462        1.31845269914835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.506943367545514       -1.92905300781898        6.64772636865320     
**************************************************
     Configuration num.     66
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.652247636096678E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04040109815734       0.270210868153547      -5.084572233895022E-002
  5.027736940383464E-002   8.01400821701635       5.270854398484004E-002
 -4.071022575082016E-002 -4.434044753061499E-002   7.83588401079758     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.240912784850100       0.227422422285613       6.677890652553066E-002
   4.29090066028776       0.248934036383252       4.509647918544078E-002
  0.297175516748617        4.21195289567276       7.470302571044247E-002
   7.95343095988924        7.94887295388204        3.94942662142945     
   4.27837859106629        4.34818354206820       2.488524708760755E-002
   3.84420870067081        7.89902931742006        4.02451095070916     
   7.84709697131419        4.04871925048838        3.97171092426741     
   3.87985855854864        3.83487385363297        3.94797054266760     
   2.06872944351965        2.03543920965746        2.00227472691750     
   6.06273826157126        2.12956647997361        2.00166324678211     
   2.09897125956488        6.01231198836742        2.01507541486254     
   6.10327574505695        6.13876369833311        1.98671580837314     
   2.06102494249279        2.00922774841147        5.93479691093759     
   6.07630066586482        2.13116739740159        5.90560016923149     
   2.06259067361584        6.01062782984762        5.95314984838966     
   6.06590173563970        6.15239815218304        5.91370875218425     
   2.32330516163132        1.72834192953002       5.163369118920332E-002
   1.67973609029571        7.95893642526827        2.29508792941356     
  0.158156600841932        2.30399068554209        1.70559671751706     
   5.72445642167618        2.41658707754831       3.031988302966247E-002
   6.51195778588799        8.20483689180538        1.72635710730589     
   3.95891867326631        1.74463675220659        2.29246487564342     
   1.70241709200298        6.29414353057787       6.248172166392291E-002
   2.52583157816290        4.13791014485661        1.67685222556907     
   7.97407895580548        5.76594106544632        2.30783970004217     
   6.36300896820921        5.86237750503457       6.599459527730976E-002
   5.71178821525361        4.13767987525128        2.30061243461602     
   4.23154554072247        6.50084463832781        1.64296815948999     
   1.80404903590648        2.35023922559267        3.89723364800703     
   1.75479307072131        7.87523530592755        5.67745305615727     
  0.143390053068839        2.37808123780984        6.28616474710062     
   6.43014870084499        1.83942627142535        3.97270881430522     
   6.49837086078430        8.15693657322021        6.26762478792456     
   3.98935452503690        1.65671130823294        5.57743653025752     
   2.40158773931021        5.81512408872890        3.99266068000792     
   2.40271806471386        4.14536358642530        6.21633987997096     
   8.02954332190643        5.80792689192976        5.64191929491358     
   5.88635425092458        6.51258508417591        3.93400616898252     
   5.68278655646213        4.14036868063058        5.57987078955967     
   4.11762192580232        6.44850299472047        6.23366819957319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.193829051481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.124235450854042       0.208554967931382      -4.866838160722493E-003
  0.157398035989442       0.449418042343604      -0.314484849401738     
  0.146402558579774      -0.534350889138994       9.102918669121719E-002
  8.981741992974215E-002 -4.668527832391529E-003  3.442249937978862E-002
 -7.353933834930133E-002 -4.015169237513911E-002  4.482968593180119E-003
  7.727878736490514E-002  0.150977356043458      -0.247381123048465     
 -6.691789646467643E-002 -0.313979621201866      -9.885875453701810E-002
  1.179368657826697E-002  4.517348149286186E-002 -2.604351511298658E-002
 -0.351586558213983      -1.655674722182834E-002 -0.410860249939754     
  0.228480019316378       0.305643890229638      -7.698446079773143E-002
 -0.128840725967324       0.525897536746350       1.904141635187866E-003
  7.603270396064310E-002  0.235072737602610       0.310355703227697     
 -0.183094912033600       9.789241660558663E-002 -0.191089022367145     
 -6.103148321212837E-002 -9.416770391266228E-002  0.179555070079592     
 -5.477092601371419E-002 -4.308433820065140E-002  1.727321738607826E-002
  0.291633223907335       2.169955326577662E-002  0.121976283524887     
  0.229435334187148      -0.327145864174411      -0.190421703141198     
  0.250160330605861      -0.621492551897703       0.274831845017680     
 -0.100344679600162       0.214526198792276      -0.100032171111075     
 -4.966674835951652E-003 -0.254366282195045      -0.125578019300879     
 -0.113504918239318      -0.141765398105678      -7.934947402900648E-002
  0.283070128007841      -0.234252415799903       0.274076499138078     
  8.927519578234036E-002 -0.174573128078438       0.387473695116445     
 -0.250492181253540       0.123155518055404       0.128201057628349     
  0.371471574549656       0.350642585282669      -2.065377681782233E-002
 -0.176515331002865      -0.296025302386472      -0.168981778983524     
 -2.120773090625439E-002 -0.303988078807988       0.130522741214219     
 -0.290774000002411      -0.231338460245352       0.357831201431200     
  2.490406757706724E-002  0.261596870067980        1.06165373613458     
 -0.308285689522505       0.500978466362581      -0.248622602211616     
 -5.808516368828196E-002 -0.433312125178762      -0.306382215947919     
  6.379642664778763E-002  0.494320106718013      -0.215927018126313     
 -0.193447194357440       0.325984312850079      -7.500998764764075E-002
 -0.328074204604077       0.346591495348005       9.453603158658269E-002
  0.244498338366224      -0.155297855878949      -0.494082672257858     
  0.292648854059672      -0.327398237562099       7.912891936592815E-002
 -0.381602574062159       0.204107869944184      -0.222939010614579     
 -0.241172003690048       0.177111638851027       3.056257635921641E-002
  0.114196970907985      -0.503048065951140       3.707151693499325E-002
  0.471498070626677       8.406818413526690E-004 -7.449641438264792E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.63954684573620       -3.65079365185652        5.92006171310401     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.891551870325558      -0.795247798977797        8.09409999111529     
**************************************************
     Configuration num.     67
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.632798491922933E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02541985926318       0.307746884558299      -8.946661444986298E-002
  5.034398282135413E-002   7.98543663039416       4.869755564725110E-003
 -4.063446883144860E-002 -4.425793519750006E-002   7.82130235662438     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.245315390768267       0.248139728958295       4.862579100512415E-002
   4.28540988071809       0.281360671809021       3.464370933940251E-002
  0.319669174911905        4.16947077857840       3.769720976922200E-002
   7.92420024365157        7.94273864019265        3.87358431518015     
   4.25020305367363        4.34610363898880        7.76366777920571     
   3.82831619567401        7.86732785345246        3.96545227504963     
   7.82704313857539        4.05082566789790        3.90735645712185     
   3.86032175948685        3.83307903068212        3.90564800786902     
   2.04335073748978        2.05485050644832        1.94350034355618     
   6.05334515115444        2.17303166468305        1.97502500259870     
   2.08133725454791        6.02408785270271        1.97797991848186     
   6.08555328297141        6.14600830869984        1.96257465914810     
   2.05191764035877        1.99240561287290        5.88725072554301     
   6.04844224044395        2.15640779954969        5.85556164851977     
   2.05789238274324        5.98495139747611        5.90182422721666     
   6.07925445000551        6.12406210049116        5.83351440782740     
   2.33486584098828        1.61329877657086      -1.219046448035127E-002
   1.67974810822003        7.86574913822250        2.29178745277868     
  0.134708854882046        2.42634771658213        1.71461019627521     
   5.62612119456980        2.44152803298553      -1.820398080214809E-002
   6.43708635900377       0.343870852980869        1.57053635396907     
   3.94968572581506        1.65698126893194        2.31567989047646     
   1.68532574894396        6.22544163423590       0.109301389989333     
   2.47998976718221        4.13322802731262        1.66845967548185     
   7.97888089052110        5.82171033573914        2.28979726661204     
   6.36837154351816        5.76930408735583       5.181099199495273E-003
   5.72429372197680        3.96656831493982        2.34984926067352     
   4.21411839496132        6.45517110930555        1.61053763086097     
   1.79350959153539        2.46236454143025        4.02172371035125     
   1.62607981008785        7.87544238060308        5.55073188124351     
  0.107468651963517        2.29088091418930        6.26226478571395     
   6.44760064108369        1.87964723510492        3.90375397556923     
   6.43394238596120       0.275603094037394        6.18018108487070     
   3.93473148932829        1.70981917625035        5.48570219784660     
   2.52261652041523        5.76702652863257        3.84940828376364     
   2.51167890423250        4.12111025408096        6.21820489959624     
   8.01002211065776        5.85228201395931        5.47712208133277     
   5.81028891331635        6.58944973109035        3.87131935130928     
   5.64936151004382        4.07841851322167        5.52814456483968     
   4.18001831788985        6.49042303009694        6.22816400749701     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.112070783296     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.422578724399703      -0.133901025956421       2.880432158974354E-002
  0.654312727189490       0.338403014760928       0.102471524605364     
  0.100647370838386      -0.249647681681100       0.358065369239979     
 -0.216961318121305       0.200388029884146      -0.245101558143152     
 -0.109237644006752      -0.144696852865445       0.752228433075312     
 -3.816460532950978E-002  0.371085442661978      -0.447367841985306     
 -0.209853511844300      -0.412842693634310      -0.378466521119779     
  0.213654379785161      -0.369989813977068      -0.160087362129489     
  0.309736936946973      -3.263182179099001E-003  0.816143325651230     
  1.815525763831368E-002 -0.437515656097772      -0.396647606238978     
  0.173722617517199      -0.561946932256573       0.118979597064353     
  0.171289595857862       2.385025040007983E-002 -0.279401946259549     
 -0.308352228279038       0.143598095278994       6.087109520147783E-002
 -0.163287893802694      -0.101982896747954       4.910797304044983E-003
  8.329176244973838E-002  0.187876199675383      -0.187768426213321     
  4.160474253230993E-003  0.530484209670846       0.204823466179671     
 -0.257295367974823       0.183492777571463       1.925193484087355E-003
  4.954670548866759E-003  0.803928141387688       0.119674424938750     
  0.386388120077766      -0.525325350384802      -0.249709719120350     
  0.208692493070258      -0.118508888368089       8.109274142791104E-002
  0.133985587806883      -0.433016515169450      -7.570457925763199E-003
 -0.384330684227865       0.289356540795386      -0.216842422958094     
 -6.775771853181813E-002  0.302152559580191      -0.919389145311755     
 -5.505246433689076E-002 -0.327080578860244      -0.252786381000409     
 -0.107727501188800       0.264775766293898      -6.125490281505383E-002
  5.474894922054935E-003  0.125509976833209      -0.208685606154811     
 -0.217624442511119        1.08324005109559      -7.391380134151761E-002
 -6.388349256735276E-003 -8.123480788331225E-002  2.674805425819474E-002
 -4.739276339980748E-002 -0.291618460098095      -0.676410761199785     
  0.608956097992617      -0.365687706935785       0.379674405806541     
  0.363777679785859       0.158048198376096       5.539093743848687E-002
  8.669973035091881E-002  0.127602842957602       0.130754106023497     
 -0.178270534831532      -9.899528035067968E-002 -2.328318827291470E-002
  3.024361283146442E-002 -2.068491604291779E-002  0.395002913130984     
 -0.322639268528905       0.229396489334039       0.934248453291823     
 -0.639560821207761       0.215396069368306      -0.227950634008374     
 -0.211768084869539       8.536354613613334E-002  0.344429073777137     
  0.198565062186474      -0.330175813837585       0.408259674779983     
  0.342912091074737      -0.312671699969988       8.689485874285319E-002
 -0.127256392033521      -0.339308263117670      -0.406610854608523     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.9237725924393        37.8067726161622        22.9749650636242     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.594587539879778        6.81334477538139        15.5651469843661     
**************************************************
     Configuration num.     68
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.632798491922933E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02376665784113       0.314340445943175      -9.331777207812103E-002
  5.037225166401787E-002   7.98404094009368      -2.315269501294362E-003
 -4.063318718923323E-002 -4.425653926838309E-002   7.82105566676725     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.243913939298156       0.251472335059970       4.509571237414318E-002
   4.28776303469886       0.289596944145996       3.398975838789513E-002
  0.323268011579802        4.16173440964495       3.391226815753474E-002
   7.91943343469254        7.94576201816806        3.86407204379795     
   4.25289825825295        4.35504798684034        7.75350635160659     
   3.82642477956493        7.86648533072178        3.95528935934184     
   7.82256941216599        4.05099761919050        3.89859576623919     
   3.85863621340954        3.83343823043895        3.89935262990112     
   2.04233550697059        2.05969386259078        1.94422860076820     
   6.05386430794611        2.17926080321390        1.96954118212728     
   2.07893311528841        6.02166853811083        1.97140092937773     
   6.08297957108632        6.15078955760768        1.96084840065928     
   2.04625864864117        1.99259267511424        5.88142537671294     
   6.04076582469525        2.16136022426828        5.85113525001467     
   2.05885901886007        5.98517306243851        5.89268683547837     
   6.08462640213401        6.12721575485024        5.82818152875274     
   2.32690111243590        1.60218109130272      -2.590808563025371E-002
   1.68340813328890        7.87731647902073        2.30226755785000     
  0.139082938313228        2.43180944284720        1.70745302730921     
   5.61672630762183        2.43190667612256      -3.225718091673276E-002
   6.44160714500478       0.360216595605113        1.54877445013463     
   3.93990542546751        1.64510490077866        2.31807290751595     
   1.68191738506416        6.23150712101357       9.890093566530898E-002
   2.46388667908699        4.12572711860274        1.65738972593810     
   8.00262040066519        5.85154754763541        2.28929765013111     
   6.36771194615213        5.75437801621703      -1.048137259359453E-002
   5.71900924509637        3.96650948948068        2.36253776466698     
   4.19652927168436        6.44205865416936        1.61657887644148     
   1.79217723610709        2.46896864553099        4.03572294555685     
   1.62416538640861        7.88658652521508        5.54274985775861     
  0.111412292844482        2.27385174777956        6.25818903795711     
   6.45330131321866        1.90560587452604        3.90026450596500     
   6.41948069633795       0.291913122254219        6.17488721894582     
   3.91985120110729        1.72674123020972        5.49922977446704     
   2.53400345471719        5.77515708255873        3.86056944468336     
   2.50992817963673        4.10679218642390        6.21178382189696     
   7.99899221611400        5.86686620100678        5.46393533447944     
   5.79553564843421        6.59548875429504        3.87994612708978     
   5.66221817699069        4.04708599616258        5.53160471009533     
   4.19412989424781        6.49096486225162        6.21431637448313     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.104100884491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.398532387565688      -0.132268891074969      -2.786719439279866E-002
  0.582900376696263       0.296817718036396       3.073208553707928E-002
  0.155388118384313      -0.231013242150767       0.246250874084461     
 -0.190216614225636       0.275740961383682      -0.196353799714211     
 -0.148410305229503      -0.254541272661260       0.695062728288232     
 -0.131556097389753       0.455738209623893      -0.299874437099173     
 -0.191370948471335      -0.349001539657672      -0.289626729529311     
  0.230744224743116      -0.380750411121396      -1.757759237929032E-002
  0.301386891228407      -0.128438314531881       0.723018023465698     
 -4.471888745781633E-003 -0.427492694267284      -0.409478654617408     
  0.149534606512376      -0.373755567838568       0.240735835385223     
  0.212685200553587       7.160304061571959E-003 -0.282321253210029     
 -0.285744168622836       9.593022897661409E-002  0.210653650273669     
 -0.103518489787710      -0.232102267958264      -9.415894436251038E-003
  5.890088366393854E-002  0.185731064503556      -0.143795378113221     
 -8.597408776071178E-002  0.509474181903033       0.179060694379319     
 -0.221185455516519       0.230062606636143       0.167223729988306     
  2.425413045641175E-002  0.670907359538175       1.449519838737265E-002
  0.344692126076653      -0.517644590580481      -0.200799179415947     
  0.179672744397639       4.212253849431066E-002  0.315396295730772     
  5.745204788852943E-002 -0.585418498607569       0.142058203393299     
 -0.329102075397143       0.400739825284258      -0.266965177797069     
 -1.398543191496724E-002  0.225145010766218      -0.851688634262579     
  9.794607786594663E-003 -0.306968039847472      -0.203207664232616     
 -0.392119884413323       0.167256022684266      -7.686229757841835E-002
 -7.976905409067089E-003  0.208030588443915      -3.572108125117680E-002
 -0.168886716342852        1.17720264460769      -0.217261451006562     
  0.171982253794344      -3.138039257060553E-002 -4.991085952046606E-002
 -7.030219801463344E-002 -0.261108671494337      -0.900713555271891     
  0.627230620906547      -0.412431809644411       0.355991499597872     
  0.271917393258404       0.272459952898677       9.469785639699096E-002
  8.929774286597250E-002 -7.319725622461222E-002  2.700989635372207E-002
 -0.115746940382581      -0.221940461487449      -1.047229791410758E-002
  0.192014524007637      -0.151157364219242       0.242530388186255     
 -0.401608977983657       0.155201749590094       0.704815583799091     
 -0.646521229383703       0.328483660445050      -0.171213343846831     
 -0.112149280137268       2.118785963312589E-002  0.336610899751828     
  0.361349522673044      -0.400526735017002       0.184935954398759     
  0.226361257153696       0.110327431861518       1.419702452617175E-002
 -0.221275510150777      -0.367960051122258      -0.279845920159546     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.7614343614080        39.0520144365170        23.2832244087877     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.10376319348071        6.29234447461754        14.7326934541627     
**************************************************
     Configuration num.     69
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.632798491922933E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02250510230306       0.320585005450490      -9.575217162676493E-002
  5.040345302489159E-002   7.98350383262407      -9.019043047149226E-003
 -4.063098791694048E-002 -4.425414388206420E-002   7.82063235193020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.241956424493992       0.254122148731481       4.113531858137059E-002
   4.29076746606029       0.297953016870299       3.394061801850231E-002
  0.327074805907664        4.15406226545789       3.176689290528597E-002
   7.91447529481898        7.94990550366529        3.85602901491526     
   4.25569936598496        4.36400027684070        7.74536618338646     
   3.82467994552936        7.86714241666002        3.94594391616308     
   7.81831153321134        4.05037640520459        3.89054164960186     
   3.85812433727212        3.83343425875816        3.89355736061802     
   2.04194876506081        2.06322101296896        1.94876990729132     
   6.05452727006443        2.18370326123915        1.96315868357589     
   2.07676119345358        6.01770696326956        1.96713955145074     
   6.08128450678991        6.15538011969510        1.95919274540540     
   2.03962749980158        1.99317122422691        5.87732958921111     
   6.03331749411630        2.16542173692740        5.84722867013295     
   2.05967315428654        5.98683370074672        5.88350609593358     
   6.08987876287310        6.13261597752785        5.82467790272743     
   2.27762752830632        1.55199458034160        7.78418980916359     
   1.68806461415072        7.89837862511262        2.31233041644005     
  0.147104547661874        2.43091699789706        1.69863330190620     
   5.61019245418366        2.42206242610505      -3.948183001717262E-002
   6.44827130688713       0.367611308153416        1.52875751900031     
   3.92777471266819        1.63819127498032        2.31800188687994     
   1.67928763814045        6.24077262716726       7.776868067591734E-002
   2.44624143830256        4.11578534215968        1.64377309095386     
   8.02242278582156        5.88265153808876        2.28945058951186     
   6.36737322355111        5.74310479145660      -2.360706511862420E-002
   5.71174856900741        3.98514178437991        2.37248664586589     
   4.17851168957919        6.42905548203509        1.62261049700049     
   1.79120534724901        2.47177061496691        4.03657313936379     
   1.63253747312619        7.89340733127083        5.54060509018312     
  0.119161337839244        2.26296572683709        6.25563577078233     
   6.46006196202288        1.93058920681856        3.90021664295358     
   6.40415700660059       0.304767304936818        6.16962274355230     
   3.90776260035146        1.74173001849986        5.51728771503391     
   2.53895551914903        5.78682958902491        3.87987721005319     
   2.49821742609147        4.09655936025132        6.20422986056682     
   7.98811497130888        5.88028112758786        5.45703813160554     
   5.78606595989447        6.59474153293980        3.88982318605658     
   5.67807936164275        4.01805335143859        5.53630619727707     
   4.20349129450526        6.48710566360408        6.19747976481673     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.125434255082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.327666217348712      -0.142660040310096      -8.322924687198706E-002
  0.455728712089555       0.215280341173035      -6.855289412869749E-002
  0.211564777613600      -0.176156790033926       0.117577005132401     
 -0.102027511304454       0.315070751351926      -0.113163830284695     
 -0.225629771091854      -0.342753337449812       0.599045082032767     
 -0.196516577979572       0.496551429710430      -0.149062730132030     
 -0.157427872353799      -0.226092812775328      -0.187049733251870     
  0.218140949830563      -0.337170287573288       0.136402152664382     
  0.259582756253954      -0.261243587432223       0.583811691526336     
 -3.894274875365894E-002 -0.246509155572167      -0.363727351498022     
  0.100147548178937      -0.104572479355985       0.250110981182665     
  0.211141739796094      -1.255118175905444E-002 -0.267312197619179     
 -0.223956454275287       6.816029660058780E-002  0.290244583815283     
 -3.076947316907449E-002 -0.404687051683362       2.363853634427287E-002
  2.719079936219190E-002  0.159419477655982      -6.636353100229854E-002
 -0.178051794260669       0.476892765425987       0.165446869780670     
 -0.158769133118164       0.254274477695291       0.313240522789580     
  4.468775148210066E-002  0.410397408180745      -8.608577807625413E-002
  0.236216539138874      -0.477286925195660      -0.135805679347602     
  0.159749399869593       0.192584135037551       0.501638243678007     
 -5.944339764851438E-002 -0.614770772399054       0.324759965585007     
 -0.199771271828330       0.483555723319895      -0.278923745845684     
  5.465156966429085E-002  0.123902899351133      -0.612061233359005     
  8.095950723688189E-002 -0.212266814645775      -0.122472122563912     
 -0.579957847371451       6.026704862115095E-002 -9.033749804221085E-002
 -3.505693107445024E-002  0.275796201447746       0.102064794036796     
 -6.668499328761249E-002  0.928828194298032      -0.378448488614635     
  0.322221105217649       3.343218728476594E-002 -0.112781131044982     
 -7.160377553815633E-002 -0.235754236798055      -0.959576117908444     
  0.553782993359929      -0.366640064615879       0.261452468478372     
  0.125185560519382       0.321954597492336       9.336903882282872E-002
  6.412779000114739E-002 -0.249592831221060      -0.146505512629653     
 -4.526300539775805E-002 -0.326845781656071       1.573648761613173E-003
  0.328733298415576      -0.247427552243765       7.305792363347258E-002
 -0.442090172359590       3.559390717314052E-002  0.406705302628225     
 -0.573865435070718       0.371653844759574      -9.973380362869416E-002
 -3.590979468887998E-003 -3.273327415635226E-002  0.281017016330265     
  0.461003513280074      -0.393414001998285      -3.179943021318354E-002
  7.142924140974279E-002  0.547509529545162      -6.553260536659712E-002
 -0.268703696171275      -0.359099098280005      -0.116760492335772     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.7881437144139        38.2814940503787        22.2782458255133     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.61706032905823        5.50047249521575        13.5940977919569     
**************************************************
     Configuration num.     70
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.632798491922933E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02122479989052       0.326711363008346      -9.716756233265961E-002
  5.043085748895546E-002   7.98366681022105      -1.413109176590246E-002
 -4.063183131333854E-002 -4.425506248600410E-002   7.82079468844938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.239270763270212       0.256920295069142       3.729179897238202E-002
   4.29436492904148       0.306467370510998       3.443320797529798E-002
  0.330829020535891        4.14637600464138       3.127742307472311E-002
   7.90942592052900        7.95524856598185        3.85033935432776     
   4.25819959722628        4.37247301431186        7.73963020745936     
   3.82336023180095        7.86930029130840        3.93891257913863     
   7.81367531140221        4.04952672200986        3.88416306873856     
   3.85822107363916        3.83299726320718        3.88896782823686     
   2.04196436167013        2.06513464071830        1.95609787430979     
   6.05537487745374        2.18758095701191        1.95650813904290     
   2.07508900369592        6.01371781127825        1.96593016622059     
   6.08077767156646        6.16041686099551        1.95823205555637     
   2.03247567192480        1.99396339760918        5.87563075399149     
   6.02557299248655        2.16758671506786        5.84412256135498     
   2.06038172754990        5.98970427446132        5.87607473878485     
   6.09467848633589        6.14052308827551        5.82406152113040     
   2.26701635210442        1.55205754208209        7.77911490137302     
   1.69288368097015        7.92373057832508        2.32246811927839     
  0.156386906343249        2.42142905820124        1.68897278359641     
   5.60742853519017        2.41433053314561      -3.922748543461478E-002
   6.45570516234010       0.366093674206534        1.51194129561478     
   3.91519877659237        1.63708757449845        2.31510782417690     
   1.67717666593829        6.25163531028326       4.952190184296736E-002
   2.42932489378474        4.10290202589482        1.62866077251043     
   8.03617680164301        5.91568102916788        2.28896552198891     
   6.36497148722309        5.73796576964397      -3.138286080885180E-002
   5.70281763731347        4.02041691242015        2.37854058546702     
   4.16192477095705        6.41733776151480        1.63009418778848     
   1.79012095691554        2.47213320505733        4.02349811258652     
   1.64854379813570        7.89603421783457        5.54472503699126     
  0.128782770091913        2.25664115523854        6.25557685444387     
   6.46655792284197        1.95070147224622        3.90160252759143     
   6.38819669560898       0.313696644232932        6.16622788092429     
   3.90020410424809        1.75400271393212        5.53770556953633     
   2.53655567571592        5.79949613976777        3.90573907762669     
   2.47874207351608        4.09121542965201        6.19561325314049     
   7.97800662413419        5.89185968734555        5.45608418467464     
   5.78231424010195        6.58741514135842        3.90090035890037     
   5.69540596682566        3.99786572236108        5.54031577652349     
   4.20865187304115        6.47934668258781        6.18193531878900     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.152556781257     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.218708304808278      -0.172375642428027      -0.124384826179223     
  0.290431930876346       0.107949775050312      -0.168109880721911     
  0.253412646881560      -9.188943969522549E-002 -9.582684551559030E-003
  2.827708690561685E-002  0.309634207884309      -2.148918206658863E-002
 -0.324520246958336      -0.390304822994812       0.495252761047179     
 -0.229203012672291       0.482130122305158      -1.595635272166150E-002
 -0.116324260600691      -5.809730430621689E-002 -8.764248106176832E-002
  0.182748198743457      -0.244662261578711       0.273093748039381     
  0.190378650686312      -0.388432508692684       0.417060333715096     
 -7.140063195103231E-002 -7.182949240264580E-003 -0.294492909745460     
  4.270684839347924E-002  0.136317479542020       0.171943265285887     
  0.172735264448304      -2.574777486273978E-002 -0.244209767175658     
 -0.131196315148979       6.528455054199091E-002  0.282798524735068     
  4.009628654240691E-002 -0.530876568937363       8.626392100339558E-002
 -1.292343264402588E-002  0.123886138252091       4.186014172531357E-002
 -0.260001322299325       0.420775699321476       0.167945922900948     
 -5.840262021282044E-002  0.246892281446684       0.437380949933944     
  6.487242810932857E-002  0.101598094361776      -0.163951031932262     
  7.107658439184668E-002 -0.395041945235194      -6.576473199816854E-002
  0.154989099467290       0.309506832767695       0.595390040726253     
 -0.211699225609625      -0.523381077520539       0.517059275736658     
 -7.533721678294804E-003  0.523945429651088      -0.251025962585958     
  0.118163804227582       1.615178333127775E-002 -0.321594112168805     
  0.142581368177609      -2.657235503754973E-002 -2.754252072254434E-002
 -0.661312868308159      -7.055103604125552E-002 -9.026358957425294E-002
 -4.493846276802398E-002  0.308519967144362       0.181154588835492     
  7.504949229537559E-002  0.433439121376608      -0.520384779029084     
  0.419437631570112       0.113448393719876      -0.162065975980776     
 -5.251030717863325E-002 -0.223826102075017      -0.847183660270411     
  0.416900563679565      -0.296348500315777       0.118201136907450     
 -6.893257001000248E-002  0.321512266346533       5.026360336283069E-002
  4.245826555336282E-003 -0.362609175102752      -0.327400680055984     
  1.554297422090471E-002 -0.398150323989896       3.914742760577724E-003
  0.426303880481656      -0.297065713679833      -8.517552766999477E-002
 -0.425635756399100      -0.101409017415258       0.104913189766243     
 -0.443870884119500       0.396356164530772      -2.070246307749138E-002
  9.789444789152670E-002 -7.582253740135227E-002  0.200420471228442     
  0.484887291210017      -0.303495512841131      -0.231579570768889     
 -8.015686321170762E-002  0.878436049421562      -0.124699001917714     
 -0.276478486903823      -0.309898389270484       5.027192465511541E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.4416902359711        36.1152206606543        20.4216442188444     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.77314130160222        4.48579924517910        12.6122398613632     
**************************************************
     Configuration num.     71
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.632798491922933E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02031439279488       0.333656524831662      -9.647688482129781E-002
  5.046152859654687E-002   7.98486278574884      -1.861342604254405E-002
 -4.063484443673021E-002 -4.425834429634225E-002   7.82137465294155     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.236160015874684       0.259525491512219       3.344464988528380E-002
   4.29860936889605       0.315370927320589       3.597026576805093E-002
  0.334770521554625        4.13913963839905       3.081719077269847E-002
   7.90465452508325        7.96294526934163        3.84782639536851     
   4.26093683700948        4.38169630442714        7.73659599578179     
   3.82148094256546        7.87365566603949        3.93363798284632     
   7.80871937213720        4.04996692835641        3.88024052753738     
   3.85844921127869        3.83289334893200        3.88642442563955     
   2.04277666912800        2.06595035976679        1.96729699647836     
   6.05498274369682        2.19338704360985        1.95095467504229     
   2.07488505735215        6.01096242458278        1.96658026432591     
   6.08151000308370        6.16698612424822        1.95888487883595     
   2.02506566758990        1.99568268601677        5.87642895030142     
   6.01783690171033        2.16789218916096        5.84355169953571     
   2.06043649267446        5.99474753201107        5.87123489582122     
   6.09915660338816        6.15114319175836        5.82568426536135     
   2.25420895091716        1.55582505029448        7.78060342698551     
   1.69906732764099        7.95071132508776        2.33087030015418     
  0.163486977996270        2.40455057984020        1.67855032951225     
   5.60855799580676        2.41165687911882      -3.052479572745026E-002
   6.46128284094309       0.356088560041143        1.50437364933830     
   3.90510577435507        1.64323237420896        2.30967353385695     
   1.67658011520722        6.26197185521687       1.562481648370976E-002
   2.41512855974840        4.08983249029692        1.61444083777515     
  2.357697998796794E-002   5.61773055358238        2.38469715369322     
   6.36076232938756        5.74233468411776      -3.370445863889553E-002
   5.69428784575433        4.06419295429901        2.37799077882641     
   4.14931606776508        6.40869706867017        1.63612302824918     
   1.78847671800879        2.47131223292990        3.99970992264554     
   1.67046206512264        7.89516712142257        5.55173873891882     
  0.137938935593513        2.25540315034954        6.25617401887757     
   6.47112838893625        1.96632357429329        3.90525988860863     
   6.37274865309104       0.317420978115492        6.16503348458073     
   3.89979364127589        1.76256413154778        5.56016077403289     
   2.52744591032746        5.81276292157901        3.93428298205461     
   2.45314895029758        4.09002787737802        6.18615209993777     
   7.97090473571380        5.90250294819785        5.46018768423110     
   5.78553304395115        6.57731521457878        3.90973223703288     
   5.71223211402752        3.99222149491347        5.54142258413746     
   4.20985741127592        6.47052602860543        6.17016664253550     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.171019810623     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.111716870205918      -0.225030550002037      -0.121784894066199     
  0.122655928167382      -3.228972123427257E-003 -0.247497461963419     
  0.264481085132908       1.439060162581779E-002 -0.116074345654989     
  0.162625003351923       0.274471629331696       4.981546580570884E-002
 -0.419163831754331      -0.394937712181636       0.386956569234401     
 -0.218473905522316       0.413079100624412       9.369942380681173E-002
 -9.039443069087851E-002  0.124334649848830       2.917343724918206E-003
  0.153412396805873      -0.112465209340528       0.379010978532501     
  7.702353880905280E-002 -0.496475031020896       0.177215098945963     
 -6.101862927391165E-002  0.128380801453488      -0.216392685388372     
 -2.504349633488954E-002  0.313343176390314       5.754800798383343E-002
  0.128423243987294      -7.898169237489615E-003 -0.242195909547935     
  2.732929432471871E-002  6.611158140891481E-002  0.219375424574366     
  8.250654299626906E-002 -0.514093984208735       0.133248350377392     
 -4.290189807437756E-002  5.799245046463768E-002  0.155013291185242     
 -0.333642282010751       0.342321182727649       0.188641334468311     
  5.646974494903595E-002  0.225237678893887       0.565635783958188     
  8.681017995995431E-002 -0.189660927475661      -0.213965758082392     
 -8.007278559194275E-002 -0.281433941339687       3.514848621058725E-003
  0.161236040389090       0.373977022252602       0.566377436051428     
 -0.355775921009723      -0.325222938209564       0.652342446704263     
  0.191102970952457       0.511430507186840      -0.170481804273106     
  0.155834963543871      -6.833843474402375E-002 -4.420774164675408E-002
  0.178441139500424       0.181332823320638       6.591232623974866E-002
 -0.594193216948428      -0.206768050157627      -9.512221635504124E-002
 -2.439169911971273E-002  0.288895248649603       0.213669192486084     
  0.196689841721469      -9.101197369608346E-002 -0.582342789314924     
  0.393846120454373       0.184201960536513      -0.175558061340918     
 -9.230157007124732E-003 -0.220955145958829      -0.635511667085168     
  0.239459480559164      -0.154895824066659      -3.874484300538971E-002
 -0.237853806527278       0.271735498619904      -1.898909390433285E-002
 -6.488744845898479E-002 -0.407792760085651      -0.481612280732953     
  6.953591417730301E-002 -0.393328713587632       8.614215633326865E-003
  0.389563065456558      -0.293155613628448      -0.216121688311272     
 -0.348754411249206      -0.232816365145993      -0.147152991564135     
 -0.274111938981983       0.377743542941296       5.738530940363901E-002
  0.169382015417479      -0.102502395914727       0.110605346430025     
  0.423813846959380      -0.158888789751156      -0.375839531977449     
 -0.194962428351356       0.968263441093793      -0.135033023192583     
 -0.247028962512440      -0.242572838190174       0.178803839983455     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.8838495292907        33.1204851552305        18.8736732604709     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.74013426806734        3.58508622178245        12.3121872622611     
**************************************************
     Configuration num.     72
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.527407724161233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02293077304378       0.360720078086625      -8.707456309031961E-002
  5.057247194772390E-002   7.99373962625734      -2.926365143426229E-002
 -4.067635380240704E-002 -4.430355514486084E-002   7.82936435500514     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.227608450325990       0.263914330164481       2.043568543998682E-002
   4.31528651185152       0.347501070002636       4.245844993741427E-002
  0.351035726428244        4.11938464343285       3.170973071063338E-002
   7.89727824151244        8.00183592451478        3.85609871823211     
   4.26875715510034        4.41292414843455        7.74288852742902     
   3.81253110884116        7.89861177988883        3.92587129706127     
   7.79493045887147        4.06082608949692        3.88083902822380     
   3.86295253427718        3.83719442088117        3.89206064312304     
   2.04121904188521        2.05734599516875        2.00822565224392     
   6.05600161383078        2.22570169278904        1.94019440830153     
   2.07575713274476        6.01730218282806        1.97947048741876     
   6.09173352450494        6.19547770035059        1.96496531311152     
   2.00947476200487        2.00753817409185        5.88971817966128     
   5.99732077446278        2.16395723021432        5.85287733508894     
   2.06178911029788        6.01688403838510        5.86989330073779     
   6.10951366153081        6.19741497566830        5.85123983919370     
   2.26043818965857        1.63783925655936       1.313031806572809E-002
   1.73253052142919        8.01871723315922        2.35198024755173     
  0.162903685909221        2.32358299080027        1.65279964627591     
   5.63694158195914        2.44035418696567       3.421679910588298E-002
   6.44144751220012       0.304845361557889        1.54720476391982     
   3.92018819971514        1.70661801118124        2.28637966406442     
   1.65040841147622        6.24721584397801        7.75197503459445     
   2.39997343687063        4.05846928161817        1.58266812430658     
   8.03934446396857        6.05253789835228        2.27628475567615     
   6.34424478262981        5.80105014131723      -1.772404891385253E-002
   5.69748899599997        4.18239184719796        2.32284865195457     
   4.14034017447818        6.40538266595690        1.65094102440173     
   1.79056081406654        2.45294710947641        3.90326429978238     
   1.74862823389285        7.90601613730570        5.57263712678759     
  0.147140086899240        2.27873225887292        6.25464444219561     
   6.47046433571688        1.98229430247229        3.88239596103177     
   6.34336838894089       0.297443869334242        6.17418590355733     
   3.93065678942980        1.77942114822933        5.61449122619506     
   2.46231527156679        5.82831517948633        4.00120434511071     
   2.36248868457095        4.11690366330116        6.16204043286020     
   7.97989963400897        5.92989109225289        5.49662179669517     
   5.83250879214426        6.54850732043455        3.91464815122371     
   5.74211659360028        4.05905544874016        5.54487000438730     
   4.20017562803918        6.43702010929053        6.17538353928669     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.124046912948     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.101180606931298E-002 -0.434123742345007       0.218832322209526     
 -0.215207067414537      -0.309650540091051      -0.117472668234522     
  0.129732061448644       0.401209061323930      -0.227820892032680     
  0.352609085528222      -4.706544193847099E-003 -1.306649488172486E-002
 -0.531109427042707      -0.278560994515261       0.321080191736318     
  1.575806802976352E-002  7.147934244488172E-002  0.130921698435242     
 -0.108575262515740       0.652527684777015       0.161672335742544     
  0.184265315491703       0.300373472239437       0.279295845747436     
 -1.263118150695214E-003 -0.534242763348350      -0.811940154923445     
  3.183660924339157E-002 -3.265349071484060E-002  5.935883670253399E-002
 -0.112936811526788       0.382920570078470      -0.290358783196109     
 -4.130743374866209E-002  0.190969127508782      -0.360640212395348     
  0.518988982067140       9.161823031286691E-002  0.108321718688514     
  0.207593572320583       0.308383258795553       8.489858171517964E-002
 -0.168801449880024      -0.102005438425060       0.371345606912816     
 -0.315326945671719      -9.060056145214053E-002  7.894739293188319E-002
  0.252611380001008       8.471808000084996E-002  0.453296191345063     
  0.130101794620824      -0.404016788791267      -0.259468321822418     
 -0.246646732101340       0.115773362772729       0.147958889478467     
  0.163087150012527       0.186725345559571      -0.278700666516416     
 -0.362471827110231       0.195942190657370       0.409465960509751     
  0.243188299808509       0.207508593428998       0.253840970475977     
  5.270555302198385E-002 -0.104708045504254       0.848976057384973     
  8.609128192748773E-002  0.324363499277836       0.305804431545809     
 -9.601674325569363E-002 -0.573248781948883      -2.505592563469403E-002
  0.156273201018136       9.275692023592877E-002  5.149512400829039E-002
  0.234803031765516      -0.905342641231332      -0.167528825093716     
  0.124485529434377       0.376586309724636      -0.130821161893324     
  0.109050663563765      -0.102245635842556       0.382102719568050     
 -0.210155480860137       0.453685131376569      -0.323556439203117     
 -0.580825882218235      -0.112343146820672      -0.251516981081085     
 -0.204770875680167      -0.136087169492621      -0.153036734088986     
  0.150818712313838      -5.254893306766190E-002  1.305602049796856E-002
 -2.176615453972325E-002 -0.129631468092696      -0.379026121278729     
  0.157635916365077      -0.320284907451719      -0.831859956491261     
  0.257246423216658      -0.244096511901972       0.176471508829616     
  5.152694066496430E-002 -4.630054506802320E-002 -0.107347790265934     
 -2.991115684717512E-002  0.287464360050766      -0.230358590345923     
 -0.265122041118185       8.839029811895442E-002 -8.341275817454760E-002
 -0.123643553401370       0.103350023845290       0.179489851355200     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.0350435768533        13.5744303668980        17.0981130733837     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.23096597427006        5.47432025334404        12.1114804187080     
**************************************************
     Configuration num.     73
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.527407724161233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02532796082216       0.368001467053542      -8.294265626671804E-002
  5.061786802662143E-002   7.99840587855799      -3.235748107672764E-002
 -4.069859691681352E-002 -4.432778172746549E-002   7.83364569860607     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.224638477327603       0.263364785426596       1.703554236489844E-002
   4.32055052909754       0.356380409459372       4.372941477044875E-002
  0.357386847771228        4.11531704215301       3.142817951861208E-002
   7.89793364649154        8.01554573423507        3.86113419142653     
   4.27042853033241        4.42162957439831        7.74906248169389     
   3.80964126456598        7.90838172680878        3.92702915198998     
   7.79214176799498        4.06687106209395        3.88372439553945     
   3.86462903361287        3.83886038434074        3.89680879594300     
   2.03956705403836        2.04983374021096        2.01563171037640     
   6.05753343169173        2.23590167831828        1.93734282416989     
   2.07540814648395        6.02523518379506        1.98272065054398     
   6.09505160961678        6.20507880919418        1.96547806942655     
   2.00996883381330        2.01242436162903        5.89556003265323     
   5.99332611057730        2.16443615186577        5.85975725565717     
   2.06200463422465        6.02327739378356        5.87307115334161     
   6.11165318300065        6.21120405438972        5.86323006003768     
   2.25778027593302        1.65323224511201       4.281154372377314E-002
   1.74405838348656        8.02914503130014        2.35174575418497     
  0.155573641504559        2.29966761143400        1.64565378783183     
   5.65209368858791        2.45744274971841       5.345762146885052E-002
   6.42401778189828       0.291783485074113        1.57810928935932     
   3.93848725782925        1.73370268563568        2.28468765553481     
   1.65864244834921        6.25266039562819        7.74980607378307     
   2.40194355470676        4.05836968275496        1.58128561176440     
   8.03713854748653        6.06784217228771        2.27064923385392     
   6.34213459184766        5.82429283914176      -6.334513094088558E-003
   5.70962154046159        4.19562083782620        2.29800394599021     
   4.14414472439947        6.41295914534403        1.65193074393141     
   1.79393080935047        2.44583468713957        3.88753491589242     
   1.76543249635523        7.92100974532949        5.57390027954282     
  0.134972896066224        2.28759867690749        6.25178262474416     
   6.46744551019325        1.97836830181964        3.86593339136385     
   6.34346204246816       0.286852519578611        6.17960649145748     
   3.93989145520802        1.78191356071192        5.61865835083572     
   2.44704753595488        5.82165975902582        4.00180484295226     
   2.33883463538341        4.12563008063557        6.16055526001673     
   7.98633397071501        5.93441869032731        5.50783530416611     
   5.85114596901133        6.54607489226420        3.91006428775891     
   5.74115102085725        4.08720731022435        5.54593250050565     
   4.19287977048599        6.42985090167326        6.18665649827201     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.110015315862     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.671795205695090E-002 -0.460831221381785       0.329030500340233     
 -0.241929693749149      -0.382224034145400       1.027857774848592E-002
  5.498274543018646E-002  0.479082131422901      -0.195080044563698     
  0.305813541156045      -8.807509166415550E-002 -7.958396642295951E-002
 -0.519667488539565      -0.228475861401970       0.372230827366071     
  0.125823743740119      -1.599584239719355E-002  5.102021410809942E-002
 -0.129221508002092       0.718490428808072       0.169641959351402     
  0.220419014878402       0.363209127995072       0.150680888722463     
  9.152709490690794E-002 -0.413855897270549      -0.953190135924384     
  6.036977775577940E-002 -0.135826035271681       0.195356903540208     
 -0.100430026875000       0.278755489893122      -0.345065217133941     
 -6.348037194179909E-002  0.218582801896209      -0.358965470633720     
  0.453088931570685       0.111702455011064       0.134521162956503     
  0.287398963860386       0.512486946544862      -1.097012533169232E-002
 -0.191676472438384      -9.199191145731149E-002  0.325315585147460     
 -0.281799637553167      -0.224111943150680      -1.479677755521244E-002
  0.240746295247854       8.893519399231950E-003  0.272417349430736     
  0.134139751768250      -0.354826544763272      -0.232890665567883     
 -0.168315132337133       0.168145907062602       0.180970244677838     
  0.103864379734929       5.216060639912908E-002 -0.572313556980443     
 -0.248081624175898       0.339012338353442       0.175951765853967     
  3.913012912288504E-002  8.072854719634863E-002  0.334975952015434     
 -6.042843856414108E-003 -4.488105949878581E-002  0.911634504067638     
  2.696582822293936E-002  0.271081013071970       0.324437879550662     
  1.044501451045677E-002 -0.587648670564361       1.679196937290059E-002
  0.202015611238895       3.086894597185402E-002 -6.048146849258038E-002
  0.171612947139313      -0.893605337200485       1.799356483644155E-002
  6.521389045243006E-002  0.396962862290805      -0.112127956295482     
  8.832873068533535E-002 -5.808201509605022E-002  0.478584373794250     
 -0.263998530561397       0.404635765534930      -0.305317196606725     
 -0.464656344211728      -0.235259469261587      -0.263234817838459     
 -0.190497993995772       1.272894952824496E-003  8.775729005156503E-002
  0.139396034534008       7.035660581205194E-002  3.949859342187451E-002
 -9.472011988218342E-002 -8.373172953736888E-002 -0.321110492118705     
  0.237050319181386      -0.214192021778808      -0.798322297150595     
  0.372535226272960      -0.385678816765721       0.192916293747110     
 -1.881877984618703E-002  1.295492713737122E-002 -0.102393904064867     
 -0.166617186890251       0.347275183311195      -8.579677801661355E-002
 -0.246041625971185      -0.166237760406377      -6.852046454236074E-002
 -5.665909989616107E-002  0.207979727695817       0.105618861413198     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7794790770430        7.23896524337039        15.5379373264065     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.94062971510413        6.18448999851473        12.1378470916862     
**************************************************
     Configuration num.     74
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.527407724161233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02799408410791       0.374840021794601      -7.840376894420356E-002
  5.066744811365483E-002   8.00342707084221      -3.582830823002984E-002
 -4.072408448687014E-002 -4.435554208107539E-002   7.83855153341694     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.221745469353164       0.262642028251862       1.431911232045422E-002
   4.32538572991861       0.364242210091470       4.515134181961476E-002
  0.364324975619677        4.11242985391890       3.024451931095269E-002
   7.89923117668019        8.02887308594320        3.86579600160104     
   4.27139115983765        4.42977843576258        7.75630642699967     
   3.80716449900598        7.91819162780772        3.92907229983832     
   7.78954929953005        4.07383538619421        3.88754585402462     
   3.86706576642201        3.84083154920389        3.90305737824061     
   2.03764682976955        2.03979305682079        2.01958057409844     
   6.05983630279218        2.24531179933775        1.93490573499895     
   2.07481635477395        6.03377278709612        1.98412888562855     
   6.09786266060495        6.21534484615739        1.96512533901699     
   2.01248332801238        2.01697312350506        5.90176835129765     
   5.98972185177338        2.16725250508597        5.86798756627242     
   2.06182540721251        6.02891457268924        5.87814030166957     
   6.11323815846669        6.22451930353210        5.87624986765057     
   2.25738874100648        1.67050247738596       7.567252342637305E-002
   1.75414563954562        8.03305324993966        2.34966046522266     
  0.145821909354459        2.27995910896283        1.63973003865755     
   5.66852189925903        2.47555032378552       6.702670355381329E-002
   6.45343471071919        8.28736059136287        1.57791944115845     
   3.95760533219125        1.76128882746284        2.28830517763849     
   1.66708726462308        6.25513639595589        7.76183640608470     
   2.40529999642815        4.06426765658445        1.58439631663067     
   8.03709093310323        6.07426474217773        2.26553104736685     
   6.34378744735698        5.84840703325182       4.800574032779230E-003
   5.72421893628951        4.19610574662027        2.27505292391176     
   4.14948405983020        6.42676856544054        1.65135219008417     
   1.79677050407052        2.43868903956510        3.88304144471019     
   1.77773540373947        7.94199152229220        5.57268226507588     
  0.116746459062377        2.29239031337359        6.24790705811016     
   6.46202693346899        1.97472985027500        3.84962049711352     
   6.34645488598767       0.278561829443590        6.18564354503432     
   3.94622867010700        1.78385827845618        5.61622728019271     
   2.43567558650455        5.81003191318382        3.99283589628560     
   2.32107291544954        4.13060738790512        6.16295244915639     
   7.99272137319212        5.93880059457780        5.52036931610089     
   5.86774493751850        6.54910064463619        3.90645330603189     
   5.73654732011446        4.11034504255340        5.54684554974008     
   4.18536021232340        6.42652149884024        6.19975428399538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.104146113394     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.931343132246913E-003 -0.455720343096784       0.429531959456708     
 -0.261486427513779      -0.425274513877964       0.152913341640191     
 -1.562402134796006E-002  0.508985664036491      -0.122336503144307     
  0.251088807988589      -0.131803202908595      -0.155099334886594     
 -0.500519616706999      -0.189995362698357       0.450674133582660     
  0.217297741623633      -5.868214330642184E-002 -6.356023250143270E-002
 -0.103793013775514       0.725091429627543       0.152715860416302     
  0.210780804723895       0.358894667746713      -1.066318508948774E-002
  0.190658679390920      -0.215001251449965      -0.889503725863782     
  7.339742823018350E-002 -0.242626300796630       0.325742531318680     
 -7.246192545049608E-002  0.160455430142328      -0.369410140211261     
 -5.915343814829805E-002  0.199554723098006      -0.317869582671650     
  0.299417943890875       0.142670022853824       0.145311414202912     
  0.373898174594068       0.621805337390177      -0.118934264747900     
 -0.200693673998831      -6.357955219492040E-002  0.231524648139002     
 -0.245051849363672      -0.336057696300305      -0.117396584645228     
  0.229501457357206      -9.666863187712037E-002 -2.507371922790278E-002
  0.113895306239720      -0.326048629591904      -0.188615884029785     
 -8.226987371173099E-002  0.192641607237221       0.195252502989423     
  1.888491249060540E-002 -8.687714553469553E-002 -0.816867555049242     
 -0.103269559861874       0.450077364118481      -8.631845180560566E-002
 -0.165701194891554      -5.420771820664350E-002  0.368002381370042     
 -4.866102974631634E-002  2.861917932427030E-002  0.812449398437954     
 -2.338949553809606E-002  0.236309018723287       0.309132063081096     
  4.516592825900533E-002 -0.557141283055773       5.971520017033925E-002
  0.216588488903429      -3.271429206641155E-002 -0.170515142579959     
  9.524233118737502E-002 -0.733936087855943       0.177488175289433     
  3.263987032301906E-002  0.377974355799824      -0.101822910220838     
  5.030864604761689E-002 -1.784416562698006E-002  0.465731304039421     
 -0.290147965672047       0.253477000746713      -0.238090193553877     
 -0.269848504039380      -0.323131109746328      -0.240331885644100     
 -0.146727454008207       0.113286435381438       0.345151826061867     
  0.115314683136179       0.200744620433204       7.386950922530203E-002
 -0.116062866215461      -4.612056586380756E-002 -0.213399194825186     
  0.268263431472897      -6.528048413779657E-002 -0.605047052354329     
  0.455641196067226      -0.481747809458906       0.212758402634208     
 -8.302219701991088E-002  7.092236349556434E-002 -8.910503425734681E-002
 -0.272409504125377       0.353102591396949       3.777221805774623E-002
 -0.225265678877347      -0.332222961026206      -4.317394561369745E-002
  1.114495740430628E-002  0.294267016295755       3.450483458267407E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.48751793159635       0.673368539443011        12.2257150587223     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.56604383939339        6.71487171590510        12.1229642669215     
**************************************************
     Configuration num.     75
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.527407724161233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03045180175009       0.381229526818362      -7.236695986957503E-002
  5.071502833348461E-002   8.00854182666425      -3.879715897206646E-002
 -4.075512355496248E-002 -4.438934897220803E-002   7.84452591781036     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.218764127755544       0.261629173888859       1.201813766807058E-002
   4.32943028760981       0.371549193314174       4.747025011312898E-002
  0.371611962303922        4.11006762682395       2.941964943017572E-002
   7.90009566325403        8.04224636547664        3.87257037950594     
   4.27165573334028        4.43713718814878        7.76659440995851     
   3.80504125674672        7.92744180690282        3.93281455875077     
   7.78632903685364        4.08153141646851        3.89411884525182     
   3.87011656308671        3.84269208131481        3.91091614744216     
   2.03622267434075        2.02849541156847        2.01985936215260     
   6.06267680970330        2.25255303630856        1.93525074738750     
   2.07366552032281        6.04238950279068        1.98538712541919     
   6.10014287630841        6.22675584109339        1.96570464500124     
   2.01573546648243        2.02171164706973        5.91074002830017     
   5.98739713156369        2.17281162328976        5.87801409897188     
   2.06088026638523        6.03502598583358        5.88517629811119     
   6.11349970278371        6.23569477455103        5.89112092669729     
   2.25992387639947        1.68630024627272       0.106983977699923     
   1.76322525839754        8.02865175426735        2.34635918859169     
  0.134557248808286        2.26347636370801        1.63586695777115     
   5.68543334604414        2.49300952696355       7.231288968901400E-002
   6.43010062299358        8.28945927718701        1.61043270460197     
   3.97478803359793        1.78672682282173        2.29666889138954     
   1.67438235837552        6.25774173583803        7.78760964861714     
   2.41005229957934        4.07429399870345        1.59269231863498     
   8.03894902652269        6.07187574209056        2.26365095290509     
   6.34905970992475        5.87185595007981       1.525498820239161E-002
   5.74013347596315        4.18826907179364        2.25700440806020     
   4.15489029360274        6.44614736398316        1.65183798970627     
   1.79967349494733        2.43029193006588        3.88983001308443     
   1.78575682840482        7.96592767753927        5.57114664656162     
  9.452014884367096E-002   2.29251321625857        6.24227253404125     
   6.45366491437720        1.97216018590884        3.83851876711468     
   6.35106909672044       0.274316108381484        6.19289618259305     
   3.94975878613415        1.78390423741997        5.61153062572416     
   2.42806741943104        5.79560908602571        3.97779837498347     
   2.30902469260625        4.13146661779535        6.17119723879189     
   7.99760568007295        5.94551090305374        5.53519040644347     
   5.88145162333658        6.55696427551043        3.90543255455114     
   5.72800963355135        4.12709755265658        5.54936765314251     
   4.17717872467031        6.42914044092774        6.21543557578386     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.097037439249     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.201717474835105E-004 -0.438194643288650       0.499410574777018     
 -0.270205661831951      -0.445178034591103       0.267808435303334     
 -7.688552706315763E-002  0.511213063926444      -3.249405020198329E-002
  0.214004905946370      -0.146190914567306      -0.216400528128156     
 -0.482671654603207      -0.159165303525638       0.525417007078696     
  0.278920532695216      -6.454924416049151E-002 -0.180605580267945     
 -3.317851744611274E-002  0.681787171800620       0.119152862606596     
  0.154649678613993       0.300100628014971      -0.168191099786677     
  0.264648741798995       2.567206241436238E-002 -0.586090132078211     
  5.540705272519584E-002 -0.325919724375379       0.382805424917378     
 -2.895958245216455E-002  2.518820980344023E-002 -0.374696007519473     
 -3.800011999602653E-002  0.144948958280102      -0.256770801925071     
  0.130184769125303       0.165145194822577       0.105579499476315     
  0.436295335123056       0.645232904813558      -0.212559472971808     
 -0.200533730427705      -5.299113392392432E-002  0.147879852454167     
 -0.209037022955637      -0.389485174196505      -0.220872897218337     
  0.205070342446693      -0.201609487540172      -0.413156499543791     
  6.115976150115621E-002 -0.353967794563619      -0.121824248701342     
 -1.110076755938999E-002  0.188447298607405       0.186987646903716     
 -6.564457465962041E-002 -0.216429520043188      -0.924711036891018     
  5.367120845838614E-002  0.494104233478794      -0.321979081243349     
 -0.309257169783795      -0.176496643723150       0.347588363958099     
 -8.071079697981995E-002  8.796287006877190E-002  0.582137262272792     
 -6.007035820005979E-002  0.289829760070297       0.248950995450036     
  2.375024238201990E-002 -0.487150093398774       9.729244028544501E-002
  0.199009976584473      -8.800144508747047E-002 -0.255997007361362     
  1.659991200018870E-002 -0.453759449076141       0.297982687918779     
  2.417577498015484E-002  0.314773116983224      -9.777610456763491E-002
 -5.722672940542653E-003  1.628499778983826E-002  0.347238766112166     
 -0.304238595172244       2.696943713194766E-002 -0.140230141121995     
 -3.986318897936101E-002 -0.360934538962472      -0.173634577389298     
 -8.563970605273784E-002  0.198327180860249       0.572366903198658     
  8.433862317553432E-002  0.304044118487333       0.104322029966013     
 -9.248772742115451E-002 -8.922575643295261E-003 -7.816482816294554E-002
  0.266239475863142       9.948652850012621E-002 -0.324299579401886     
  0.500804970541186      -0.485648087085884       0.231363368051651     
 -0.119641784077751       0.111020124426597      -7.023991742744959E-002
 -0.342247053305003       0.308186754422027       0.136476694422762     
 -0.192843636714832      -0.404117375319655      -1.212469678123942E-002
  7.722755422179028E-002  0.338101859882877      -2.811496380749555E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.117860360128892       -4.60296695353736        8.58228139163394     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.14518472464178        7.06559465431798        11.7520064703980     
**************************************************
     Configuration num.     76
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.527407724161233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04321407459365       0.409342846416591      -1.938910750403404E-002
  5.086151979890821E-002   8.03346963798334      -3.671490687565510E-002
 -4.095486444952619E-002 -4.460690120858007E-002   7.88297194588259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.202959499226872       0.244413284626152       1.842743013116219E-002
   4.33740531528064       0.398177601865990       8.097541885567316E-002
  0.405065371580655        4.10662670034785       3.807994417494189E-002
   7.90988968657628        8.10283540774683        3.94235238760854     
   4.30007454994955        4.51243211380225      -1.229831326563410E-002
   3.80947744018635        7.97331651513932        3.97616917910581     
   7.76876064650145        4.12961165028265        3.96790477284027     
   3.88817890575163        3.85314659341452        3.95909704905628     
   2.04799052243109        1.97962288829877        2.02658976569412     
   6.07219951580110        2.24838755732563        1.98301167062981     
   2.07207875568536        6.07562268743354        1.99505262116477     
   6.10350894438584        6.28558668681049        1.98387718472008     
   2.03013232726268        2.04850793295947        5.96985133473643     
   6.01128031225992        2.23912006386163        5.92948916637464     
   2.04381727599276        6.05743625699125        5.94293976282122     
   6.09018374027663        6.26188980633077        5.97571480991386     
   2.31296925638515        1.71065621751823       6.524049905322095E-002
   1.77600004907728        7.90449027115669        2.36007606876218     
  8.833326651143225E-002   2.22038029675607        1.66629988795214     
   5.74106338732733        2.51618671031739      -7.993020810236898E-003
   6.32077861488984       0.368415989273579        1.72103918622110     
   3.98919409144590        1.84409505444869        2.40895851684831     
   1.73072012449318        6.33729501570575       0.128346443915268     
   2.45770022249437        4.22914980537660        1.66531020188683     
   8.02134090037428        5.94526582017309        2.32271693593207     
   6.41620845840880        5.95012638126750       3.459917231760735E-002
   5.79611470859990        4.13956064884714        2.29036709989498     
   4.21637360933132        6.59943848121821        1.63857443636711     
   1.79779078437500        2.39130987756770        3.96873247177889     
   1.75860807437407        8.03543998607129        5.59943853737869     
  4.568498407977634E-002   2.21835519821624        6.22760203127923     
   6.39537790618482        2.01237127434190        3.95580494163124     
   6.40744577580105       0.347355123451417        6.28490544938562     
   3.96917166069869        1.77035906847829        5.61773039745445     
   2.45064541453587        5.76992738793045        3.89945500605027     
   2.36788375860948        4.06533491597772        6.30952531547463     
   8.00163272612717        6.00667716644706        5.63417107975007     
   5.86584381343539        6.66482006357733        3.97246501743646     
   5.65619190730280        4.11841248430451        5.61016978948857     
   4.15898317121847        6.52476919091312        6.29883624476984     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.099047232492     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.537267912311362E-002 -0.227189836536317       0.201616241742247     
 -7.743081214462851E-002 -0.265328382131905      -0.193251877573490     
 -0.254960491071590       0.383431746247101       0.377854682003858     
  9.304988239209452E-002  2.710449140242777E-003  5.242987632016954E-002
 -0.189052043691147      -0.178057932729705       0.468075278731511     
  0.134890513759653      -8.807058139563889E-002 -0.145718639757677     
  0.304424912118637       0.227944046373623      -0.128861955921309     
 -0.203492629904179      -3.703845723527206E-002 -0.408192812629787     
 -3.284386068250583E-002  0.542588270235818       0.242313984017270     
 -0.122065908699385       0.311368603302861       0.131282382970234     
  0.246606469021822      -0.579344529139692       0.340882391139218     
  0.261043345865468      -0.131078857820018       0.169909678819581     
  5.518637168272802E-003 -0.325806674224911      -0.468849498973184     
  0.230080615492400      -0.315672275105558       1.182650765686439E-002
  8.865200427072215E-002 -7.543202615944769E-002 -2.769494476750307E-002
  6.256189151606517E-002  0.196746978226479      -0.421498299688275     
 -0.244056341725501      -9.709713675412833E-002  0.187005329799896     
 -0.420697514473413       0.794674988726500       0.219158933418490     
  0.344868073985688       0.100120825180448      -4.658546951752490E-002
 -0.337163743669637      -1.090573590782496E-002  0.259034304621549     
  0.649375285570524      -0.123230659001516      -0.390734220127956     
 -5.421715820508013E-002 -0.239963871563829      -0.350227583059878     
 -0.324868568533754       2.600224498095787E-002  -1.19687961722719     
  7.060574949598891E-002 -0.580889118255621      -0.397972715374464     
 -0.218045042013628       0.297809395526016       7.961775640206381E-002
 -2.616280030431580E-002 -0.285893895230146      -0.229508568094996     
 -0.402791455691629       0.165755170196515       0.235836028993008     
 -1.169502839821127E-002 -0.294200826911899       6.238625904851112E-002
 -0.190780156729575       0.163005665586059      -0.114929229059643     
 -0.203494538012939      -0.564746669639627       4.905058785561218E-002
  0.548560499992618       0.368071451252687       0.255309963148539     
  0.240310928057074      -3.645034827315959E-003  0.295865273832872     
 -6.536438185955425E-002  0.108120048084836      -4.813606506205342E-002
 -0.184155252797368       7.986211282788255E-002  0.160794614945504     
  0.141190266357568       0.331338822001720       0.826860519709737     
 -6.025437579833388E-003  0.455679768159912      -5.355869947897304E-002
  1.859883728186427E-002 -9.466538606155242E-002 -8.409748121993522E-002
 -6.815243695174775E-002 -0.115219298717792       0.129349487583002     
  0.133990179761545       0.200881581066195      -4.494820226306152E-003
  0.122541040484689      -0.115366088570265      -5.611063257060789E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6505306485080       -4.35906816012703       -9.91845610750928     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.88291119790223        6.86846541232846        6.64861275878547     
**************************************************
     Configuration num.     77
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.459569498139317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04393693566334       0.412074826427612      -8.071147169759450E-003
  5.087489855160965E-002   8.03720047043535      -3.474696449651404E-002
 -4.097987792314733E-002 -4.463414518952589E-002   7.88778652684812     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.199837714259077       0.239905935967995       2.151006171943439E-002
   4.33723595796257       0.399906216108958       8.781389594493449E-002
  0.408391631287471        4.10706196201836       4.119075269095811E-002
   7.91025301649939        8.11031696143855        3.95649025671287     
   4.29667514209053        4.51493309679287       3.667950502966251E-003
   3.81070878337492        7.97954038010087        3.98437662706986     
   7.76603710798467        4.13677816966735        3.98249729632819     
   3.89038421585977        3.85415647572424        3.96518267707833     
   2.05198826816324        1.97836048652388        2.03488028216550     
   6.07099990907299        2.24536312156028        1.99589387742398     
   2.07527673474873        6.07336008980960        2.00048129137612     
   6.10656287105466        6.29273509055338        1.99011131709460     
   2.03127950100188        2.04733992460590        5.97480794867513     
   6.01946828123231        2.24625255667086        5.93521902770591     
   2.04200242656868        6.05726866911673        5.95235210225866     
   6.08219582951276        6.26662460485764        5.98464185985862     
   2.31801573107308        1.70448990208546       3.358251151194642E-002
   1.76221929996116        7.89428353882858        2.37303090981819     
  9.915584233987584E-002   2.21978728507521        1.67174094468484     
   5.73176128227877        2.51003391247634      -1.332680905720091E-002
   6.33886697691800       0.388384946015269        1.70821965826652     
   3.97491550041674        1.83648750405715        2.42430875558360     
   1.72653959700207        6.34080401346293       0.127137176569317     
   2.46786866447392        4.25461463510070        1.66382421856010     
   8.00485188912874        5.92207078450440        2.34491397429663     
   6.42887960000126        5.95079721247009       2.968947140005182E-002
   5.78633807160582        4.13999318376649        2.31484963819303     
   4.22841941887105        6.61599004427655        1.63654537273457     
   1.79341126094566        2.38951168826572        3.97545796474316     
   1.73991720268370        8.02304744580790        5.61154292370666     
  6.133904531833812E-002   2.21320653423262        6.23412831912954     
   6.39082902838061        2.02599555643111        3.99864875592922     
   6.41308844244429       0.369247149084561        6.30834193907219     
   3.96937494294466        1.76881587461602        5.62637210616376     
   2.45833087989768        5.78341251721548        3.90901178453898     
   2.38947465232730        4.06217912185283        6.33758757639448     
   8.00333802144655        6.01519884375932        5.64401696990715     
   5.85345823326287        6.67894362281614        3.99391971496079     
   5.64470262607264        4.11674236081155        5.62468410937472     
   4.15652709725844        6.54176782832978        6.30681231563968     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.101091263889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.346056557694066E-003 -0.213999379561070       0.115035482069899     
 -4.854808343554443E-002 -0.239217999194168      -0.350757082212876     
 -0.252322432300986       0.384812306205837       0.348611664189167     
  0.124015676165011      -2.773081667398143E-002  0.153909239335965     
 -8.580617256233405E-002 -0.162942172726107       0.349486415703585     
  4.503208639115989E-002 -0.151872755114881      -5.264239144252280E-002
  0.292235634156839       0.219706739704568      -9.379497314348877E-002
 -0.204402459324773       2.673372609468309E-003 -0.288986653734706     
 -0.173707937911112       0.440854099290868       3.882669699116606E-002
 -9.405691583589658E-002  0.552683275427007       0.109756318088947     
  0.176759678757165      -0.313130931596405       0.334622956377769     
  0.220232609721587      -0.167566998893829       0.166628255813012     
  6.490118863731235E-002 -0.359479471808280      -0.527873918148886     
  9.104571957696986E-002 -0.346116453180419       0.293908128368043     
  0.110223080972381      -6.729846763630826E-002 -3.205160326114709E-002
  0.159735346306137       0.229381393932836      -0.387109247690512     
 -0.280894724916661      -3.191678141103366E-002  0.586390219129725     
 -0.396011927069829       0.921930823554416       0.166338322496199     
  0.282766916622520       0.148650234948929      -3.914574378714894E-002
 -0.294909724713824       0.125794746532782       0.365403310125546     
  0.579796457692288      -0.370400476771536      -0.186647134078218     
  0.109335685466685      -0.195335101153147      -0.420722147613179     
 -0.322076023707047      -1.210884913751675E-002  -1.08694334374994     
  9.873672746682460E-002 -0.937405856312037      -0.359830686003358     
 -0.163419610259949       0.399254659577114       1.506349249222406E-002
 -7.830673228135272E-002 -0.262618987383063      -6.556181157425738E-002
 -0.393217290877527       9.648369482093612E-002  0.142272660409216     
  2.484188122353055E-002 -0.313244091511570       0.115239115671376     
 -0.160731096243432       0.186550091007531       1.128418076609204E-002
 -0.124361175525091      -0.453816649438855      -1.492145287688234E-002
  0.387576374993972       0.461285328272209       0.255457740408116     
  0.260436328982353      -0.124155824994311      -6.280178322056014E-002
 -6.773067931260687E-002 -9.571339963680107E-002 -0.135644450272624     
 -0.197022840580349       5.907119102040462E-002  8.446533987527997E-002
  0.152188107837418       0.199972238164302       0.809919725069371     
 -0.145800420990240       0.529110203726442      -0.187053021595402     
 -4.462523296000172E-002 -0.140949825687241      -0.113473740680363     
  1.817384442129703E-002 -0.108118664288606      -1.000143133983260E-002
  0.186296553399813       0.302491224780953      -3.714386681118283E-002
  0.143678370462227      -0.160164941946781      -1.916933892464697E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7136721621022       -1.83239673065436       -10.9024622854682     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.82843137642713        6.66666718815361        5.53049479903807     
**************************************************
     Configuration num.     78
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.459569498139317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04407647250404       0.414750999305573       4.088759665056681E-003
  5.089386549478220E-002   8.04124386925313      -3.347996678415038E-002
 -4.100093299633414E-002 -4.465707779062514E-002   7.89183919686586     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.196410755361124       0.234188368080021       2.423226531519056E-002
   4.33678256718463       0.401331712294863       9.426436890504473E-002
  0.411093060697112        4.10799641073942       4.436807157536832E-002
   7.91006875408287        8.11778418215641        3.97093532197458     
   4.29332158675790        4.51705057350131       1.956300043111295E-002
   3.81214913936393        7.98476691705286        3.99242239336125     
   7.76390234159436        4.14385153421516        3.99662200911673     
   3.89166854772142        3.85548481620510        3.97093935256495     
   2.05506174047821        1.97968978503617        2.04331710563156     
   6.06888893897740        2.24475492455856        2.01011121926327     
   2.07946581558704        6.07014130930889        2.00650840143607     
   6.11086567267826        6.29995949441887        1.99684659316783     
   2.03210045314067        2.04352786927404        5.97642256682739     
   6.02793891191622        2.25151357542568        5.94144046907136     
   2.04104805545852        6.05674108880918        5.96003566077761     
   6.07419587865404        6.27282316884061        5.99088684778823     
   2.31671397134848        1.69934732246506       1.177198299931002E-002
   1.74251934022164        7.89632400820425        2.38615286735559     
  0.117129756164406        2.22191264423166        1.67679310331665     
   5.67669289149580        2.46143547596054        7.87858335297993     
   6.36636101770583       0.401492088166538        1.69280110489653     
   3.95889823062386        1.82609073631275        2.43595754916867     
   1.71971871812187        6.34305035790622       0.111344755583892     
   2.47913070735446        4.26739067220447        1.65712481365166     
   7.98795792754488        5.90544594771880        2.36821716803610     
   6.43936474307737        5.94896940632134       2.627879006918235E-002
   5.76990736544379        4.14200025214335        2.34195653348249     
   4.24011473751422        6.62610203540589        1.63711836926740     
   1.78646146936481        2.38994916076635        3.98204753470724     
   1.71833919247219        8.00379582829432        5.62211675534845     
  8.307770564975445E-002   2.21716907507426        6.24245839703215     
   6.39072716956525        2.03975621153447        4.04096595947516     
   6.41609101368986       0.389030860941558        6.33066278740147     
   3.96750899951048        1.76757722101073        5.63513785739335     
   2.46611696155938        5.79928769610396        3.92675660181070     
   2.40901871965327        4.06766686358518        6.36179408449981     
   8.00527332324052        6.02271968955181        5.65088335777318     
   5.84028511044425        6.69098104815691        4.01412115705336     
   5.63534778825880        4.11829718594510        5.63884141362644     
   4.15274303628277        6.55669424765296        6.31264267863045     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.123883273947     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.343789930522514E-002 -0.158040058206145       1.856419829385144E-002
 -4.422912235152493E-002 -0.187009213841496      -0.483147945555356     
 -0.234820985948677       0.344492576450164       0.268122177994345     
  0.157955983466023      -5.741512217361663E-002  0.252452591315118     
  2.682120239819513E-002 -0.156209369207306       0.189329752238100     
 -5.505424171317314E-002 -0.175521359279849       4.968162610553206E-002
  0.285164837349194       0.198977877893221      -1.917695418715452E-002
 -0.204893562770848       1.493461970207193E-002 -0.122495584350218     
 -0.307691353822532       0.350207674281353      -9.855293693349497E-002
 -4.378832691565382E-002  0.678636891051061       5.542031893835350E-002
  7.342163363163239E-002  2.770635743048201E-002  0.258075720401074     
  0.154880829861401      -0.208283046379592       0.142521965726350     
  0.124332267283605      -0.324011712221135      -0.508732098547911     
 -6.777034701182690E-002 -0.275567900348680       0.623306960077549     
  0.117010682554853      -6.594138863916409E-002 -1.750242472451437E-002
  0.252125107008459       0.209860194249875      -0.323018515139952     
 -0.231851081530256      -3.283639212183267E-002  0.871509720664135     
 -0.292206783679187       0.771899157141273       6.668718011001688E-002
  0.165836585412055       0.213810034288189      -2.604634824067248E-002
 -0.231377388676470       0.224346394193691       0.451774338552228     
  0.426407769150956      -0.501331540764646       3.692375838901139E-002
  0.258892982622596      -0.166502325202288      -0.450564942683635     
 -0.282083257231248      -4.724523196392556E-002 -0.797728028755772     
  7.706487926905788E-002  -1.07133379227374      -0.242927237472774     
 -0.104524090531111       0.464717605377873      -5.276387798725152E-002
 -0.128916189471021      -0.221194178823955       7.816027760393726E-002
 -0.338067603274708       2.894280913782242E-002  4.183786479937159E-002
  6.235804974755143E-002 -0.282285064268946       0.146832221226479     
 -0.115898621355811       0.216607517430507       5.044026641361654E-002
 -4.231806774089835E-002 -0.457201057603553      -7.330711208990652E-002
  0.198450369623820       0.487347309649307       0.244951840078324     
  0.273871679780568      -0.245401273717517      -0.476232254488649     
 -5.914597963391593E-002 -0.303299716981995      -0.204354118111235     
 -0.234471519704587       2.430297326815541E-002  8.254241482226589E-003
  0.159113161516951       5.636367098228505E-002  0.698238404705450     
 -0.256670545742409       0.680892646000446      -0.318223176886981     
 -0.150896404213025      -0.175179982425128      -0.141573013128068     
  9.785359290673568E-002 -9.148654007620118E-002 -0.150124214708704     
  0.222796981985486       0.368909570320831      -7.472142301912103E-002
  0.197489699212928      -0.162173954415086       2.527178976450362E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5434789211670      -0.811143316755730       -12.6236562178386     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.86775878017362        6.59452892995160        3.76774158250071     
**************************************************
     Configuration num.     79
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.459569498139317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04309759500524       0.416688195648500       1.616868798202844E-002
  5.091185409900081E-002   8.04538711089031      -3.190129972985118E-002
 -4.101776934041892E-002 -4.467541546912863E-002   7.89507984800415     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.192941498309219       0.228439285369497       2.746496932635900E-002
   4.33587270501532       0.401637479302926       0.100091946519823     
  0.413182164636740        4.10954675521601       4.760949480842998E-002
   7.90855526851565        8.12453812485661        3.98494914665207     
   4.28903699662113        4.51841395295896       3.556117895201585E-002
   3.81316683790892        7.98887688426434        4.00093815592401     
   7.76158603438077        4.15033527058556        4.00952911155466     
   3.89190242856271        3.85659011451593        3.97612139654963     
   2.05655791424420        1.98285536075590        2.05045577595654     
   6.06551391744408        2.24603117086837        2.02470174032913     
   2.08310806786722        6.06828013450746        2.01398891559413     
   6.11521934934340        6.30723400890120        2.00366825185379     
   2.03225684119126        2.03834336736262        5.97528784205597     
   6.03516521289617        2.25497169634533        5.94983695293540     
   2.04069724519608        6.05574743853679        5.96722732692113     
   6.06577177565525        6.27984758920768        5.99565749165043     
   2.31043609382617        1.69468359475541       1.669041334779889E-003
   1.71907322304481        7.90941905262610        2.39993275766846     
  0.140225239904712        2.22814757945430        1.68277999071592     
   5.65839096391119        2.46130621619688        7.88817521903081     
   6.39955827334819       0.405886647239105        1.67730032558632     
   3.94326398370578        1.81415287866026        2.44011389082524     
   1.71062337436259        6.34175445239419       8.595008614981896E-002
   2.49355455650639        4.26425125405434        1.64723002087684     
   7.97179940415508        5.89535863324669        2.39024122819497     
   6.44623887399664        5.94492285223773       2.509747051558417E-002
   5.74745897561483        4.14444664043875        2.36859589198613     
   4.24991041410021        6.63195239886108        1.64123053958449     
   1.77787254900763        2.39349650793400        3.98999482557452     
   1.69565042770206        7.97876422576607        5.63043834402612     
  0.111450366572380        2.22895559213138        6.25386619603540     
   6.39424838399667        2.04931488252146        4.07628483490668     
   6.41542947674839       0.405129784961017        6.35077288766455     
   3.96246200568418        1.76745824610805        5.64150189377716     
   2.47538766287155        5.81529975517835        3.95277628567076     
   2.42429877654606        4.08289409057356        6.38285067202670     
   8.00576665333561        6.02715698467229        5.65442481396682     
   5.82813628548796        6.69863010681049        4.03316518577056     
   5.62999638938404        4.12466201609198        5.65190069032430     
   4.14850291089006        6.56740596741841        6.31856315713790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.164718421867     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.206343425501973      -8.718243772332350E-002 -0.119173078926535     
 -4.653878810763101E-002 -0.102190155638022      -0.602402850642156     
 -0.211489633893653       0.283302834102124       0.123736850238094     
  0.156468562759691      -8.003830992058032E-002  0.372524658558153     
  0.161580007408583      -0.160822391138160      -1.342791789901327E-002
 -0.127391732568568      -0.168701555600211       0.170139802949017     
  0.256698775660019       0.155470712492085       0.115735106383779     
 -0.182553949197993       1.616325960850392E-002  8.811078889235524E-002
 -0.396104278452183       0.294499997474157      -0.190501871144354     
  1.655350563405321E-002  0.680313137095819      -2.534456056061721E-002
 -1.526173915510723E-002  0.252529110114430       0.144718190307984     
  6.840848592227221E-002 -0.247280665760543       0.121875681502734     
  0.204611257619683      -0.255220028387015      -0.413356371783007     
 -0.225939868583384      -0.105887092198283       0.924366727598563     
  0.105461584235327      -7.488220011217385E-002 -1.075740116177150E-003
  0.358213603851384       0.136007063993405      -0.226872900521206     
 -0.113546003045154      -8.423972802821564E-002   1.04209711923187     
 -0.118404656519506       0.432491422652051      -7.506798822260277E-002
  3.314960054895092E-002  0.273442680280649      -6.254814464545895E-003
 -0.150727578086029       0.267262814129074       0.597479218249339     
  0.198885752092620      -0.477295824616534       0.269848186586175     
  0.335590538616184      -0.164749948370495      -0.428415705607998     
 -0.206442490790133      -6.995809814583329E-002 -0.301542599942046     
 -4.827036631781000E-002 -0.900158558098190      -2.659035368030238E-002
  7.151673370495924E-002  0.520084890380460      -0.134900305229754     
 -0.171596319102621      -0.166101763297911       0.211091953268452     
 -0.225467472170919      -4.147701410407133E-002 -5.548639639988338E-002
 -1.555873664625557E-002 -0.239205993323330       0.176832581154439     
 -6.817279974107134E-002  0.241409186716576      -1.957533178645440E-002
  3.057311936270040E-002 -0.436908041334506      -0.129088449772397     
  2.841643719210836E-002  0.477093588346135       0.229630654562369     
  0.293487217010001      -0.340876627704830      -0.951012198510088     
 -4.267503858322474E-002 -0.456187986048864      -0.242839828095866     
 -0.357120330790136      -3.276011005548531E-002 -5.931890892403476E-002
  0.129365534134382      -6.523242260363815E-002  0.388988953887582     
 -0.324691806944423       0.782160290038906      -0.424449813279304     
 -0.213476719200660      -0.186473365516335      -0.157039254617522     
  0.154429452270257      -5.579043089585287E-002 -0.308134537349443     
  0.246536177429829       0.323316558666521      -0.122287460147297     
  0.200426920310840      -0.127141706968781       6.355747533401104E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.12899246684613       -1.58003619824500       -14.0217070903277     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.41484280693618        6.52961455011944        1.66151210572478     
**************************************************
     Configuration num.     80
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.459569498139317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04159501111472       0.418912252036259       2.845733501345800E-002
  5.092639226649519E-002   8.04955132861427      -2.962825710670103E-002
 -4.103030512065920E-002 -4.468906909290059E-002   7.89749272875224     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.190402756939829       0.222952195440257       3.025194419270412E-002
   4.33462552410508       0.401926961340715       0.105212995146088     
  0.414545281131302        4.11092605059984       5.093711456674958E-002
   7.90685310386583        8.13153273211144        3.99926943357441     
   4.28467020627273        4.51938444744283       5.225496686294136E-002
   3.81349913749613        7.99260489093277        4.01059209961854     
   7.75930677460304        4.15669331199170        4.02299941868707     
   3.89145313457384        3.85827329209462        3.98168060627651     
   2.05638620755517        1.98799820103112        2.05669072538008     
   6.06121862875233        2.25019968905086        2.03983984044535     
   2.08660709928422        6.06899980679795        2.02294455141941     
   6.11922822889951        6.31480415814829        2.01079005908330     
   2.03298441011373        2.03235432035774        5.97224405993307     
   6.04076547793993        2.25845387040881        5.96193994530288     
   2.04143926130465        6.05458940450103        5.97483701936886     
   6.05858794472391        6.28837746131306        6.00023611009002     
   2.30190224988400        1.69166891340408       5.454979209156301E-003
   1.69538305278704        7.92804515857791        2.41294966047154     
  0.165216484228218        2.23863875800401        1.68991474199214     
   5.63624711057516        2.46608516214389        7.90375905568115     
   6.43481869316422       0.401330246097092        1.66539487836555     
   3.93125208879543        1.80097957895439        2.43740414619495     
   1.70220364102527        6.33759981590094       5.784748452720734E-002
   2.50857556415113        4.24594663783918        1.63600515733133     
   7.95776981088446        5.89266716061876        2.41114716393794     
   6.44947967975594        5.93899315609302       2.673913059523887E-002
   5.71831188359895        4.14616828837749        2.39212092209925     
   4.25645544314892        6.63497973779891        1.64736529337408     
   1.77016044625906        2.40055003887677        3.99820958625138     
   1.67240508153864        7.94929804781673        5.63536429590782     
  0.141626537668571        2.24857626161264        6.26804488629386     
   6.40059962086439        2.05466067906819        4.09864261568299     
   6.41365524805930       0.417124896958232        6.37046129455803     
   3.95199826177844        1.76795266240017        5.64637119179641     
   2.48439594045412        5.82976978388717        3.98526355590173     
   2.43535112405563        4.10882369894579        6.39994808620883     
   8.00406157901944        6.03018131828192        5.65514810570035     
   5.81777075548668        6.70453793377260        4.05031603102899     
   5.62835026307844        4.13763605030045        5.66200867292337     
   4.14588342749354        6.57527205007757        6.32711865838973     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.196067898425     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.371136030690373      -2.355792598537858E-002 -0.225821113235864     
 -7.857728026707911E-002 -4.029392305154129E-002 -0.644614240926930     
 -0.153783015221515       0.236076807826282      -2.839891042521135E-003
  0.151300232774643      -0.130699435111100       0.460134124744257     
  0.254130336836276      -0.129012593440658      -0.207970377509344     
 -0.185926197822933      -0.153935083650940       0.240159004435711     
  0.243404564386363       0.137029105839113       0.230630983541141     
 -0.202983472426246       1.262122402925929E-002  0.266581818729978     
 -0.391160295143423       0.255384567228282      -0.258400635065111     
  7.194304778660836E-002  0.538424187628440      -0.121302858341163     
 -5.802315599786106E-002  0.266332075407904       3.177616840308358E-002
 -2.135878575683785E-002 -0.266922264985935       9.477149401205540E-002
  0.264104053023350      -0.158664516904591      -0.219599323631567     
 -0.353475525378257       9.970503501282217E-002   1.06636043568477     
  7.753235416784347E-002 -0.114198529214701       6.840272125814961E-003
  0.443163404408432       2.462864323929667E-002 -0.122972104549414     
  5.116466330236207E-003 -0.137939612430663       0.963370536463782     
  8.659522143123366E-002  6.884144160183658E-002 -0.214131395702989     
 -0.239489177475730       0.318864432205781      -1.975676825228821E-003
 -2.479583451044187E-002  0.237168765816806       0.661955945365826     
 -7.263658777584873E-002 -0.298733536766020       0.484845836863002     
  0.445762114448407      -0.186592645752177      -0.338799060046231     
 -0.141508052867938      -5.717018399952141E-002  0.203592364716597     
 -0.243727398409642      -0.506193804680229       0.253744096118188     
  0.269774732111958       0.534053736218661      -0.203716562417860     
 -0.199208203589820      -9.942204053029545E-002  0.316128594022597     
 -5.312207662399423E-002 -8.964165386460819E-002 -0.141812792801259     
 -0.126369777170573      -0.185355503536348       0.205526320111736     
 -5.899506194260606E-003  0.230960540678649      -4.735189839335434E-002
  9.791894182115490E-002 -0.194464972490314      -0.154924391116873     
 -0.268496942211263       0.412755180024815       0.188442815302178     
  0.273558139960930      -0.377960173394791       -1.20404689491447     
 -4.858024297552239E-002 -0.533389300436958      -0.280713445805174     
 -0.331138751278681      -8.731418405708606E-002 -0.111304660280514     
  9.490021981162983E-002 -0.159788407722974      -2.394201278483904E-003
 -0.352697261716511       0.654706832017292      -0.511026035679635     
 -0.278693138379815      -0.184940329861207      -0.152038851503827     
  0.184808003493641      -1.306559680782499E-002 -0.442992474050337     
  0.275092862650921       0.162856117452611      -0.149963341052507     
  0.209182515184566      -5.067349118884128E-002  8.560796405562074E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.31865382185313       -3.18400053451116       -14.6000536548245     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.57903658817554        6.17227247550545      -0.325202259574845     
**************************************************
     Configuration num.     81
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.459569498139317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04001450736093       0.421269471937204       4.026940110352887E-002
  5.093566349269234E-002   8.05359265027914      -2.648466207219601E-002
 -4.104099964477299E-002 -4.470071727162803E-002   7.89955120543699     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.189057114491021       0.217499416713567       3.314651680323146E-002
   4.33347203340317       0.401859772013107       0.108870176177371     
  0.415004232173464        4.11207989255870       5.402360199573362E-002
   7.90499530428659        8.13856120611887        4.01471048798929     
   4.28057615949022        4.52045781244053       6.889421815994623E-002
   3.81405910858514        7.99549075364193        4.02126945077366     
   7.75690791756000        4.16283893655492        4.03627990877464     
   3.89035937336923        3.85968179844100        3.98817068177305     
   2.05422298752946        1.99316703763380        2.06190297321662     
   6.05683748770892        2.25637175939827        2.05444745407766     
   2.08878756085669        6.07026959470944        2.03365373621724     
   6.12307503811983        6.32144003375392        2.01842407147438     
   2.03515396226080        2.02563072130989        5.96834769384832     
   6.04425360806772        2.26189729078197        5.97768516016021     
   2.04275748083715        6.05260736696092        5.98294212180238     
   6.05311558899014        6.29742428908802        6.00485970223180     
   2.29299363259036        1.68673317337005       2.292010790425696E-002
   1.67362820935423        7.94850183842072        2.42220377520037     
  0.187279776097715        2.25486765392959        1.69653153655596     
   5.65378514313738        2.52109515168702       2.565994599657570E-002
   6.46678704077820       0.391550753128991        1.66020148513942     
   3.92557463563303        1.78661928202415        2.42891127750526     
   1.69382820456863        6.32898818027653       3.308282155098750E-002
   2.52060624900082        4.21851664308816        1.62886207444811     
   7.94969096905836        5.89921844032803        2.42921117537817     
   6.45024042424641        5.93237499165954       3.172557918239365E-002
   5.68674951607165        4.14649850305123        2.41251843220268     
   4.26035875415679        6.63185193849218        1.65761102174193     
   1.76285212547768        2.40836863474316        4.00821752058607     
   1.65101609562500        7.91874010623822        5.63538446173824     
  0.165749845424681        2.27544974219007        6.28537171336218     
   6.40895549835401        2.05480280022378        4.10502757497402     
   6.41102642814691       0.422367454266943        6.38784295831008     
   3.93630831778620        1.76735682290174        5.64956335773599     
   2.49336156583793        5.84144235911790        4.01805041525798     
   2.44286555280215        4.14447037144855        6.41154354189760     
   8.00075024277586        6.03266164076137        5.65205880153623     
   5.81120502692017        6.70960147711007        4.06249119876595     
   5.62962759878270        4.15241937801989        5.66965601923902     
   4.14383665547104        6.58162764873080        6.33732772714355     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.203690142545     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.530109602867039       1.771793946401740E-002 -0.292614045129148     
 -0.108192753424469      -5.464819824148931E-003 -0.593606920816294     
 -9.315764518740099E-002  0.214868832316855      -8.842535431875449E-002
  0.131001917171405      -0.193675064495981       0.484207755144488     
  0.309337189830004      -6.904527416245038E-002 -0.358220347151664     
 -0.224369347933763      -0.145170913916555       0.243887229891848     
  0.228313014764633       0.132546228086369       0.302959206854699     
 -0.243352275157113       1.381308950905967E-002  0.396086382651449     
 -0.284411669482519       0.226698841546109      -0.281081991184984     
  0.102247942530622       0.338580409215754      -0.200496226755007     
 -8.362278335131584E-002  0.194159034005956      -6.065217817340556E-002
 -9.136399338374963E-002 -0.262140205969168       7.479083741240100E-002
  0.207423256567140      -5.880118554345708E-002  4.646080570137515E-002
 -0.401874882715620       0.271745737961608        1.00206898880198     
  3.824666353026418E-002 -0.137559123470684      -1.123006085634148E-002
  0.505509514227522      -9.716421332958465E-002 -2.396275227034121E-002
  0.109514694965183      -0.178150738859598       0.671746367452553     
  0.286984641364809      -0.215863361839058      -0.318852985296675     
 -0.513270826709509       0.329980728000530      -2.032143075190446E-003
  0.116175732073103       0.131153813028193       0.639182670479707     
 -0.326191853700730      -6.952962533550459E-002  0.623761632106451     
  0.458474064488057      -0.215191739923121      -0.212158013624617     
 -0.102920936263450       1.276414754962914E-002  0.604751220517348     
 -0.430816120273382      -0.102827582094169       0.509033339912382     
  0.421591959588647       0.490123571400117      -0.238137021483445     
 -0.220404708450703      -3.200541491753381E-002  0.370558114334331     
  0.150003396526237      -9.470415594379301E-002 -0.214315897132057     
 -0.237898689745218      -0.108747014234131       0.196115891138488     
  5.444988420299127E-002  0.201808145766644      -7.620130466716739E-002
  0.151445695848857       0.136230167807829      -0.124276709589730     
 -0.496080077030946       0.286387495747126       0.113915168291598     
  0.207699981400875      -0.346878044995806       -1.16020190213682     
 -7.295061143097159E-002 -0.494695484497321      -0.297716447568681     
 -0.201678110081860      -0.130499895602304      -0.130196488564831     
  7.165948675345243E-002 -0.230159906413048      -0.347317248201012     
 -0.328185159363115       0.368931442294685      -0.551647599329969     
 -0.310671172910056      -0.173539493034085      -0.113768462421297     
  0.183963330766289       1.789369157056962E-002 -0.510302269160164     
  0.290184701497004      -4.567223579017448E-002 -0.160999129992177     
  0.205005740298370       3.297978667925872E-002  9.150236555070120E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.51593213292096       -4.36653706378876       -15.1581407034696     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.16430639790370        5.94685986970124       -2.15096389435059     
**************************************************
     Configuration num.     82
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.404479608454840E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03688861391758       0.424245808445511       6.762848721697796E-002
  5.096504919965805E-002   8.06407650467927      -1.936356621691390E-002
 -4.106764296418244E-002 -4.472973643535169E-002   7.90467949830956     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.190918097373906       0.202422986494470       3.913690521179713E-002
   4.32943414311978       0.398728217361550       0.111875186296715     
  0.415208664484330        4.11738605880012       6.139532659651777E-002
   7.90120488719336        8.15295210191030        4.05480836500774     
   4.27518157072659        4.52143908017203       0.106061042375607     
   3.81318071467227        7.99919294489794        4.04658792023861     
   7.75196581342292        4.17337290825961        4.06967110875015     
   3.88694978135288        3.86171454938079        4.00646076819821     
   2.04579803696456        2.00804192444301        2.06940735293469     
   6.04966255174459        2.27244127560007        2.08472721367817     
   2.09153951899168        6.07669507368706        2.05971322080170     
   6.13218341800180        6.33428872741104        2.03560294486469     
   2.04464863040452        2.00439554313628        5.96071230888655     
   6.04784831597789        2.27186043506538        6.03560245934435     
   2.04528631257457        6.04610477512635        6.00211072629150     
   6.05064674575152        6.31559367621654        6.01645979371537     
   2.27679121793936        1.66054535711331       9.928393146413528E-002
   1.64798972950800        7.97520328170834        2.41451841637084     
  0.199491954509372        2.32820973634449        1.71538162726317     
   5.60848940099160        2.55455725189749       9.742271559460282E-002
   6.51860571802068       0.370664655877595        1.68740359817435     
   3.94241885631874        1.73514632649162        2.39388646612996     
   1.66966763678674        6.29949649797913       7.784759689448186E-003
   2.52142774081246        4.15265670678213        1.65367500342114     
   7.96778919311289        5.94118100058320        2.45473226314515     
   6.43364788088598        5.91530764555359       5.851456936328499E-002
   5.61747645926876        4.13662036293677        2.44771339508979     
   4.24729599675793        6.61293829799435        1.69212908776656     
   1.75254998351422        2.43794523753940        4.03023486003491     
   1.60905867006605        7.86861570010002        5.62421171445428     
  0.185811115368239        2.36383514016402        6.34060816053944     
   6.43709647775634        2.03076714685571        4.05932341649966     
   6.39097120903472       0.398866870762101        6.40954338043272     
   3.89363641421310        1.75710833792710        5.64628461116713     
   2.51753559869143        5.86231711951523        4.07731981789641     
   2.44684409073730        4.25359250350817        6.40839508172548     
   7.97702671034794        6.02595667714348        5.63627891740719     
   5.80850717760059        6.71774712603626        4.05932389518616     
   5.65022509495750        4.17625043565164        5.67798685840280     
   4.15357866259100        6.59984740854670        6.36622960795025     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.139645401534     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.685288239495460      -1.868246881858934E-003 -0.178257786020495     
 -0.114312022898893      -0.104076697693881      -0.116375320551147     
 -6.980021364692067E-002  0.407149894867164       2.272642550175585E-002
  6.350185041270832E-002 -0.415731033460644       0.177930480258516     
  0.193967319133104       0.215111218075733      -0.393657723165061     
 -0.165885381520069      -0.275513054639469      -6.640280518637720E-002
  0.180810694322094       0.210064842788580       0.144452762465967     
 -0.393414068321789       0.101184290608578       0.434326598628520     
  5.846757511009926E-002  0.144449605763694      -0.128051646134535     
  0.135830854560047      -0.128425544704567      -0.274525742148447     
 -0.146738665963547      -6.284795569951915E-002 -0.154799255249596     
 -0.179535895146519      -0.200171337938732       0.118117593922790     
 -0.558577701758369       0.211481710775968       0.587667497897128     
 -0.239409476463896       0.315547346374312       0.175118689065525     
 -0.117870111918879       0.305775390273267      -0.188683884561145     
  0.479657165816708      -0.310324096813671       6.821657890943333E-002
  0.200688958535635      -0.146095182949447      -0.442629560180062     
  0.468535197575350      -0.360345651947043      -0.289258712175729     
 -0.673930045534689       7.332100420953871E-002  6.949617543031632E-003
  0.398347079087002      -0.261476681764093       0.104161871574621     
 -0.613050328875187       0.388874425030973       0.471285424187492     
  4.729194820729177E-002 -0.138600972038809       0.128639786158033     
 -6.477622685878079E-002  0.323635271515249       0.932748483548076     
 -0.470918864041436       0.537893285087548       0.628331986836493     
  0.349177118984205       0.247746922277288      -0.176230410550991     
 -0.184704633387287       6.411030797228086E-002  0.337699097487921     
  0.548777504311719      -6.146104808278845E-003 -0.308723313342985     
 -0.252782529653607       3.688586820507107E-002  3.327922761349418E-002
  0.190257348449373      -5.454232060903794E-003 -4.326067246648760E-002
  0.254164427832866       0.928267533848779       0.137663731718318     
 -0.570661851924387      -0.377436670517548      -0.308259905115090     
 -8.523138454378383E-002 -1.438761003887374E-002  3.705595991346194E-002
 -6.513496402471738E-002  2.128640328151034E-002 -0.192736387671757     
  0.429623131602229      -4.514978299664375E-002  5.495042236952838E-002
  6.541798390648432E-002 -0.321471071355841      -0.776475724256524     
  1.255754681093294E-002 -0.995454787105658      -0.339640181043961     
 -0.221306670642455      -3.123438032960314E-002  0.116713986797481     
  0.119243108404886       2.422540026574527E-002 -0.337242476939038     
  0.190669302014582      -0.442562532967232      -5.244358593802945E-002
  0.104449630514913       0.108719321285120       3.007104040045976E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.10674333088662      -0.228591971100142       -16.0037248749306     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.17727560638216        6.01373656009634       -4.68223288928348     
**************************************************
     Configuration num.     83
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.404479608454840E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03647484957966       0.423584759470561       7.637998961115114E-002
  5.097175662421441E-002   8.06769708097570      -1.623743370132863E-002
 -4.107126895173244E-002 -4.473368576030640E-002   7.90537742658966     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.194260133097792       0.196787337781036       4.065677260415675E-002
   4.32756986163784       0.395565045067446       0.111040533172157     
  0.415267803236248        4.11991887345859       6.390393295292753E-002
   7.90103561839959        8.15568653365011        4.06892069523366     
   4.27423593082757        4.52156125816521       0.117416103012474     
   3.81242405793307        7.99930320783950        4.05479327613850     
   7.75192953522320        4.17613133346530        4.08104788155823     
   3.88510626844303        3.86162183219192        4.01430084723008     
   2.04338233723294        2.01459463734653        2.07133988257859     
   6.04924560128029        2.27604657120833        2.09238896455963     
   2.09173741311154        6.07857989060823        2.06795529424191     
   6.13508635349681        6.33632401474927        2.04042153123136     
   2.04520084705453        1.99656009096035        5.96113577661446     
   6.04672212100383        2.27655260758992        6.05774572652894     
   2.04474824228108        6.04557149591153        6.00739921761421     
   6.05281253161988        6.31819101313810        6.01994738779089     
   2.27707558016574        1.64581658329198       0.121899199316555     
   1.65037190225400        7.97333432420721        2.40243934776961     
  0.183249643207720        2.36190153862098        1.72239622320118     
   5.60399398008178        2.56155347594965       0.127777742918841     
   6.52131567478080       0.372904315908494        1.71133441892312     
   3.95368126146355        1.71274024486563        2.38179180031406     
   1.66046887795874        6.29322139433972       2.237635732499608E-002
   2.50972485036624        4.14288699790240        1.67925687836039     
   7.98690071848677        5.96042306066379        2.45899188678226     
   6.41984903050204        5.91092589475590       7.445517329800104E-002
   5.60442701875791        4.13020937153246        2.45434077009144     
   4.23219791083492        6.60543590035406        1.70373616418298     
   1.75464607752293        2.45005872496003        4.03262299722029     
   1.60101575848742        7.87541728459917        5.62277901534338     
  0.176756371701520        2.39116241134569        6.35694060226783     
   6.44466508348955        2.01983401765167        4.03680439620759     
   6.37997832356924       0.384719950729212        6.40809004882942     
   3.89007290529781        1.75101052111254        5.64318865436222     
   2.52730169667067        5.85993725424925        4.08034041564046     
   2.44871160468083        4.27199097999127        6.39773004953940     
   7.96470167428992        6.01847002475142        5.63056036572499     
   5.81327691851738        6.71883517851795        4.04760976281882     
   5.66179688239478        4.17264677432362        5.67630149119206     
   4.15981569871644        6.60828451545847        6.37805588113162     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.141135041202     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.589056788710087      -2.775739936636323E-002 -3.633764170459645E-002
 -7.680699352580772E-002 -0.148804350047872       8.700108261261151E-002
 -0.126362691645906       0.507645493856031       0.134638227427852     
  7.279379634825524E-003 -0.450102579596260      -1.721658949685547E-002
  0.126246715979083       0.280614784801043      -0.296652163469078     
 -8.342778065005882E-002 -0.329800753446259      -0.217961202065408     
  0.156689769726022       0.203106056973992       8.483447765927743E-003
 -0.390093649592315       0.127589477486066       0.360710688110807     
  7.158632378868064E-002  0.108398417410125      -5.967055886678945E-002
  0.140544769703231      -0.228574827251119      -0.249958620429356     
 -0.164362693358589      -0.125120948231481      -0.156231491201396     
 -0.206358624096956      -0.158863407362111       0.172281386234606     
 -0.754390246612682       0.299431312360183       0.625201952940889     
 -0.141609306788139       0.187566337122251      -8.494851864040893E-002
 -0.151969832747636       0.530633075065591      -0.239575871096455     
  0.397403422853362      -0.327135609754009       5.765386050684098E-002
  0.116579711426633      -6.783852239016074E-002 -0.698468175294589     
  0.408133193509508      -0.268999502079028      -0.180734882348676     
 -0.419863852211915      -0.104286447573053       1.308651229232645E-002
  0.400055404765686      -0.326439505617958      -0.155495063303376     
 -0.524921640240171       0.395199207963698       0.249911320635366     
 -0.182364940549545      -4.686412325990068E-002  0.216708950098606     
 -2.706610832044548E-002  0.363931528502097       0.717667256170384     
 -0.338253913204792       0.597481064597274       0.474555412570847     
  0.182949919295227       0.171125890929532      -0.135779805296487     
 -0.117618375394864       6.865018481819843E-002  0.258250229613245     
  0.566891468445441       7.380677688457651E-002 -0.295008021155244     
 -0.141219712726083       3.611520697290051E-002 -2.632831364874972E-002
  0.202070635840802      -0.110503184082376       4.263925496180505E-003
  0.300820784985565       0.902535789432136       0.245173682931075     
 -0.408653437007599      -0.630614442606323      -0.465194564408662     
 -0.131425785878362       9.617268418002714E-002  0.448310809704967     
  9.395706449383447E-003  0.184967600237557      -0.101571187510693     
  0.470960036101048       1.932231392019640E-002  0.157979722065705     
  2.351082039943115E-002 -0.235472046282744      -0.678137406447952     
  0.109130257855147       -1.28392248982370      -0.194186192003031     
 -0.176882867401731       6.220709179718440E-002  0.231903804757260     
  7.299635953551262E-002 -9.620108622698693E-004 -0.180142983628100     
  0.108075828333113      -0.387494234085125       3.969862898506498E-002
  0.107433821821206       5.746213872320809E-002 -3.378408974184213E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.50794123792260        1.01333886732387       -16.6412307220306     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.67232484637052        6.44687006789506       -4.31244346698449     
**************************************************
     Configuration num.     84
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.404479608454840E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03728280322130       0.423400962339151       8.351614808060201E-002
  5.096632513164606E-002   8.07090284007721      -1.126575387487141E-002
 -4.107319396316089E-002 -4.473578242930654E-002   7.90574795183243     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.198692783644992       0.191437186804455       4.208314058763834E-002
   4.32623083592361       0.392285779355843       0.109410840543041     
  0.415122344260136        4.12299852610370       6.730198165395507E-002
   7.90180677193815        8.15791381166504        4.08369236054392     
   4.27450965603419        4.52226375018526       0.128080254739430     
   3.81191481931009        7.99843831445652        4.06386924483873     
   7.75323321331884        4.17981017529494        4.09182046250426     
   3.88288041277700        3.86189393168273        4.02289590007579     
   2.04183406227375        2.02178258741479        2.07271851014432     
   6.05116111273942        2.27810461358852        2.09878127524486     
   2.09158321133996        6.07967457501634        2.07657267031783     
   6.13845630432807        6.33863162728575        2.04587282188202     
   2.04298712070384        1.99017157227103        5.96431155753446     
   6.04507024610258        2.28159150298460        6.07876923013667     
   2.04380204522350        6.04641090455032        6.01161550648780     
   6.05768475389230        6.31925355339169        6.02355275865386     
   2.27770560112558        1.63090815545949       0.132818617873033     
   1.65872300701924        7.96729095023682        2.38953655260281     
  0.158398005009841        2.39428367853450        1.72936252751496     
   5.60718940427640        2.56458709289759       0.156444987579094     
   6.51663707387140       0.381976899434994        1.73742106275544     
   3.96281574083591        1.69179842176427        2.37151429628631     
   1.65037993644180        6.29178109421559       5.011241169823891E-002
   2.49248716710679        4.14270250602087        1.70929364611738     
   8.01107510231630        5.98164198586808        2.46111645245813     
   6.40189828927244        5.90869437492710       9.188458985242864E-002
   5.59978009353853        4.12527728327703        2.45797964301983     
   4.21408381465759        6.59802734582195        1.71706237248889     
   1.75928715083788        2.45840839569632        4.03264156811846     
   1.59850738656900        7.89570921974889        5.62736988051473     
  0.162835999898297        2.40830460276719        6.36743796516007     
   6.45028491539510        2.01161553387864        4.01934309957496     
   6.36801291387353       0.371893647532377        6.40370043348972     
   3.89662223680431        1.74523256356300        5.64200601767619     
   2.53757858219858        5.85323377409366        4.07562877261607     
   2.45402067876364        4.26803137260481        6.38299406668828     
   7.95088569536535        6.01132852683311        5.62840538193988     
   5.82063697599993        6.71966650551072        4.03378896093171     
   5.67475628902107        4.16380813809719        5.67595462041704     
   4.16822742593333        6.61789826660742        6.39029047590048     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.170923251499     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.438962954809583      -1.819775451918753E-002  0.104731754950176     
 -2.578122456804879E-002 -0.176241505350863       0.257590007860225     
 -0.193988001016054       0.566103437640178       0.240471361192967     
 -4.051238421111260E-002 -0.420665443954839      -0.217958264490243     
  6.306572514917369E-002  0.291419132080135      -0.183506727885791     
  3.302169572527055E-003 -0.326689806872573      -0.356571519232779     
  0.132349492084846       0.141746511053893      -0.159982035190195     
 -0.338540285830990       9.532352724837836E-002  0.281266335165131     
  2.524554959133129E-002  6.583676833215529E-002 -2.366568254946156E-002
  0.127377879034639      -0.256030402998450      -0.194547210871178     
 -0.176747099969535      -0.150991629980790      -0.153209922712268     
 -0.239197380336904      -0.120465259110291       0.225814594997681     
 -0.741869442658111       0.366913800036350       0.575177895941637     
 -5.993013283670674E-002  1.731149461662304E-002 -0.280321972558075     
 -0.129557600586954       0.585608622070055      -0.215991047810882     
  0.236044076663310      -0.307718126953626       6.433355423279837E-002
  4.486785345948898E-003  3.874698657067709E-002 -0.802211013156299     
  0.292034673105937      -0.145713208863307      -3.356253470091349E-002
 -8.359492430756867E-002 -0.279649681165655       4.163412163959505E-003
  0.344026139576176      -0.329434167805794      -0.413273727889887     
 -0.371450487807309       0.295653442322073       7.344178506643024E-003
 -0.364261476192737       6.601022127551646E-002  0.279285257242585     
  4.563635541776274E-002  0.315231102677064       0.290391597983342     
 -0.168068835700991       0.575360838547600       0.263680751869143     
 -4.379566714730217E-002  0.101160557820208      -7.955769180280427E-002
 -1.241406651578717E-002  6.110261089511537E-002  0.161522533876478     
  0.520418877181231       0.160776251538287      -0.251146218797115     
  1.483275107019278E-002  2.204932309100035E-002 -9.081596454924823E-002
  0.187027623068749      -0.200494147112541       6.050014911689520E-002
  0.333745296169659       0.663818259357600       0.318819186952771     
 -0.245166204073850      -0.799111327355747      -0.559576355600452     
 -0.132494026779882       0.168260529164737       0.760175850232360     
  0.122212365655867       0.294348066754559      -8.841881303415098E-003
  0.350770761210901       8.011757594235501E-002  0.251114361925412     
 -5.667809162904563E-002 -9.289887029152973E-002 -0.427707785757605     
  0.106106399093619       -1.18863359291541      -5.956832411108657E-002
 -5.768870147421433E-002  0.168749427983017       0.345515224595502     
  3.588255378001473E-002 -3.405996854071468E-002  1.027767698095798E-002
  1.564574524820555E-002 -0.235039302692624       0.124469143734428     
  8.152022778362460E-002 -4.347606763289687E-002 -0.117339703608486     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.56886175265631       0.515911029142341       -17.8250491265951     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.73371131476117        6.61984949286795       -3.83405803534474     
**************************************************
     Configuration num.     85
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.404479608454840E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03065217592882       0.378726076563192       0.139091784673896     
  5.044406615088833E-002   8.08398133651916       0.105942065650569     
 -4.041102768562203E-002 -4.401456930527070E-002   7.77829451595316     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.232049470301025       0.126258266671329       8.312542206888375E-002
   4.28059987814328       0.320752344350539       8.546975247425521E-002
  0.312891570376222        4.20904054362322       0.148888684513655     
   7.88213737506893        8.14763961182519        4.19520863386029     
   4.28022868297779        4.45534752354409       0.214950683744891     
   3.79337152412914        7.95873967212231        4.09709106121580     
   7.78459546856550        4.14817299664313        4.11726435419920     
   3.81211300010028        3.81364200225779        4.12895345850591     
   2.06066428141908        2.04095130904763        2.09477560104568     
   6.04449354949542        2.24419718485530        2.10090725452758     
   2.05128146784060        6.06432546282732        2.11199871116449     
   6.07035072217007        6.27218235315762        2.22490395030651     
   1.99347250369792        2.02160641757565        5.97707178378037     
   6.05006102388071        2.17605693134254        6.00002679787440     
   2.06901962262292        6.04037246443518        5.98844318051438     
   6.07629388136984        6.20229900198984        6.10907208362362     
   2.34201451206604        1.63239985901852       9.245187649883553E-002
   1.64885203095933        7.95203628783398        2.41337697150356     
  4.737498352304644E-002   2.29227388321371        1.73865610889955     
   5.62880775205339        2.47256022957637       0.195567427540984     
   6.39021835667808       0.347497607729182        1.83096922684532     
   3.98428515706002        1.80613045365637        2.45540234765186     
   1.72826691868408        6.42142108786866       0.267039559411014     
   2.41440712071825        4.24324712445118        1.78317691088160     
   7.96796919164810        5.92278446967522        2.46725633333368     
   6.34509682949633        5.93837454499468       0.259740710635562     
   5.63910706968558        4.14188276786352        2.49613510706065     
   4.19811031097709        6.65902135581987        1.87051880217214     
   1.71791830173797        2.43926262438811        3.98032410156135     
   1.66197012157075        7.90130611393152        5.65023931401328     
  0.111215999983205        2.35685924068416        6.31013638624147     
   6.39375987079361        1.92355010151211        4.04824947793988     
   6.39893020150204       0.334075683636792        6.33049863424256     
   3.90089920387760        1.69378039279522        5.59344505762503     
   2.42983384703053        5.73374088001983        3.97419015515287     
   2.38819457835774        4.17547483220905        6.36804223561604     
   7.94550076437021        5.91499238307333        5.75949247268533     
   5.82424352132586        6.68436548436394        4.15522794049432     
   5.63621723044761        4.00595240991796        5.69743842080503     
   4.18978317981871        6.49737737191727        6.40436054607700     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.011657398929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.445894904253398       0.844728496143933       0.279699259995767     
  0.479080593531488      -0.120531525383554       0.434666772302936     
  0.177016260254961      -0.393370987528791       7.246002574938007E-002
 -0.112749830556351      -0.294129305011735      -0.343155884653692     
 -0.198563510237046      -6.801230447687372E-002  0.230752115080563     
  0.189456030492236       5.731067022349392E-002 -0.276850176763658     
 -0.307330659687470      -0.175272362623981      -8.854532003370383E-002
  0.512956097065828      -3.704438745474070E-003 -0.608533619363532     
 -0.580593924191340      -0.106085124941485      -0.765613535047880     
 -7.275463798526677E-002 -0.226113523050370       0.474242033808806     
  0.108816657669399       0.563283960536371       0.421249950740846     
 -0.160359949067388       0.226905526987617      -0.234525556721318     
  4.127872074230320E-002 -6.121369038478996E-002 -0.305394930172774     
 -0.162060943188697       0.107493517458958       0.335790931958578     
 -0.283873600537040       5.179360777568545E-003  0.105670388684399     
 -0.166980392118415       0.439471738106833      -0.622069718975941     
 -0.454503629372638       0.178308256140373       0.385181605821744     
  0.162680437880514       0.246976283535726       0.512606822861957     
  0.736236274645398       0.212016113338953      -0.188119276223291     
 -6.918529705005651E-002  3.920782992986300E-002 -0.301762317313311     
  0.188847869290427      -7.816538959940258E-002 -0.351259259899739     
 -0.487188772054101      -0.150971676503072      -8.391803642963525E-002
  5.112046259137822E-002 -0.653427479904694       -1.55126940395969     
  0.115391474203642      -0.928481596164186      -0.498794829890539     
 -0.289496160959095       0.178815620169212       0.319823841504256     
  7.246416695502156E-002 -0.239925478909187      -0.164574926574742     
  0.160575217956780      -4.737517823827066E-002 -0.163465635674556     
  5.779146877469445E-002 -0.293659497600025      -2.522360117860768E-002
  0.145763294246652      -0.206466794209257       0.760831663476330     
  0.225662228029980       0.153865003087149       0.156344412489686     
  2.892569662702283E-002 -0.350303861620830      -0.254139094586388     
  0.203507947170500       0.439972363929168       0.299679498422305     
  0.178942164905056      -0.404717134364630       0.104986943780430     
 -0.296814344126936       3.342965947075096E-002  0.252731594380340     
  2.186799267319902E-002  0.487797700218146        1.21999979675349     
  0.122910241371340      -3.771190850910863E-002 -7.668201287093901E-002
  0.308319949789153       0.145171152119210       0.312846162787190     
  0.123880876972299      -0.228144853420430       0.298405347581892     
  0.120291922354577       0.801986055243308       0.113450989871197     
 -0.424223080508444      -7.344996400022211E-002 -0.191002200643935     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.20733555670002        14.0950004796224        16.8355576069479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1388224768036       -3.95208974220286       -6.54580223722052     
**************************************************
     Configuration num.     86
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.404479608454840E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02832068850053       0.371182901534697       0.137896438809331     
  5.039379893087589E-002   8.08153264732167       0.112690916703994     
 -4.036371210209753E-002 -4.396303448545393E-002   7.76918723596235     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.228249487192097       0.129271934851636       8.612999764718775E-002
   4.28029855585423       0.317133202575528       8.348850414061350E-002
  0.306599511295584        4.20728674900215       0.153705736788675     
   7.87981139996110        8.13882373503911        4.19656719053321     
   4.27626114344089        4.44644987707838       0.214041218511092     
   3.79117419907041        7.95574382521836        4.09662265027245     
   7.78217022300718        4.13754084606200        4.11460584505089     
   3.81253496711036        3.80769429762270        4.12637164612032     
   2.05960141911114        2.03891747422901        2.09696363949909     
   6.03732628502539        2.23928179758437        2.09889580844593     
   2.05748259972425        6.05393476703835        2.11771290310982     
   6.07147512143287        6.26581574946481        2.23714994821859     
   1.99738580916167        2.01540691640028        5.97448570021212     
   6.04835273307718        2.16545520109536        5.99773106100713     
   2.06798709572620        6.03899247141385        5.98318221933242     
   6.06800056842656        6.20270526557839        6.10169765033098     
   2.34408696440484        1.62203050445214       8.448565213500697E-002
   1.65122272671189        7.95061540386046        2.42379378800724     
  5.837557630401177E-002   2.29390394669371        1.72188584274418     
   5.61909688939879        2.46536139567352       0.186502908809845     
   6.40588887111511       0.346938840945597        1.82445502781654     
   3.98427526919253        1.79635716046425        2.46430309852195     
   1.70619015705307        6.44357805472083       0.247903299108420     
   2.40429449967325        4.22735206753907        1.77089891341045     
   7.96610602341910        5.91955534172619        2.46616562245306     
   6.33980951670057        5.91823897879962       0.267256472874277     
   5.62042197065075        4.12244561363586        2.49656220944130     
   4.19247170296498        6.65713490259334        1.88603650041911     
   1.72036144925878        2.44294849727882        3.99747732390561     
   1.64835358474134        7.90501170987111        5.65676002136854     
  0.113648642304726        2.36425746197331        6.32249963500880     
   6.40313623153768        1.90085843339208        4.05642647706417     
   6.38885269670866       0.344522958301965        6.31970916449600     
   3.88976452628655        1.68916323463831        5.56745968451327     
   2.42824442818390        5.71930435652465        3.98175945380891     
   2.41534003060435        4.16245754289803        6.37632648926031     
   7.94432226120943        5.88431803977328        5.75132773550107     
   5.80920070402118        6.67519262039931        4.16006882083529     
   5.64366674134059        3.99087891219828        5.68806461541730     
   4.18735978245932        6.48997448015832        6.41174005890689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.007382707881     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.485300650866849       0.967899820615300       0.238214802872269     
  0.443464066953997      -0.141837856691569       0.464208825463766     
  0.210296220431546      -0.378609074092685      -1.402892466802289E-002
 -8.126531369246093E-002 -0.316130079656738      -0.346094654987621     
 -0.105887065538329      -9.293353235191980E-002  0.226196059074406     
  0.138705284731534       5.885397248105857E-002 -0.273656727277983     
 -0.309663013909134      -0.218243308307567      -2.007894698853125E-002
  0.547103156588017      -3.139791366418478E-002 -0.500660196911489     
 -0.569430769913289      -0.117382119685359      -0.746600504807895     
  2.366308961228522E-002 -0.310809301713154       0.478841234449336     
 -2.571643378961360E-002  0.711211960450365       0.106089633626697     
 -0.277222505818866       0.207202705470744      -0.410995569248309     
 -0.121654512172500       1.649215722453209E-002 -0.305252186029636     
 -0.154978825055232       0.332384562198611       0.239821140735386     
 -0.308235081758781      -9.182360126996979E-002  0.222216704103009     
  6.840974563250075E-003  0.260971430922910      -0.459513299160840     
 -0.370996939762961       0.174192085904845       0.508060163783297     
  0.218930925755250       0.159662074193035       0.504927354697917     
  0.761608417377391       0.210400728370016      -3.158793786998547E-002
 -8.980278735047559E-002  2.808218751452706E-002 -0.218708869625240     
  4.976080204793094E-002 -0.104062157243862      -0.291336962912086     
 -0.642724480379767      -0.149001363534570      -0.163928203330525     
  0.311237531449657      -0.979744566148745       -1.11147092752082     
  0.105407153422243      -0.752931941114832      -0.396824344023600     
 -0.272440234764893       0.154287772567263       0.385670514086272     
  2.445040606774157E-002 -0.129985702516366      -0.206360219045326     
  0.279747487473524       3.583516910833297E-002 -0.166479418470073     
  8.610012512437447E-002 -0.311247173892896      -7.971804687778027E-002
  6.723025669441544E-002 -0.225899988520060       0.525687500463363     
  0.291494595373597       4.671889641004339E-002  6.351632719697620E-002
  0.106688392039211      -0.405716023428584      -0.352660092427408     
  0.164183231812766       0.556825677651553       0.167757910550206     
  0.214011727605996      -0.784605693268029       0.173693993744554     
 -0.207367905159209       4.077059595763588E-003  0.379196534867323     
 -2.325861809826866E-002  0.533201155331364        1.13057849813072     
 -3.603790936326325E-002  0.169319709349054      -0.166778365567717     
  0.180520680443009       0.286445849167594       0.323710782479153     
  0.210034770142810      -0.230106559771609       0.274075253498668     
  6.658400782285595E-002  0.894517752097464       8.383384770894925E-002
 -0.424422635381974      -2.892451689179316E-002 -0.242454244719751     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.2135420825186        18.6331577556473        19.6325490525343     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.95573138822851       -4.39615858106657       -6.09809679520085     
**************************************************
     Configuration num.     87
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.414296582868944E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00012141207564       0.100351182409095       0.112032545663619     
  4.974333727430073E-002   7.92600275413025       4.862436651646340E-002
 -4.171782673206306E-002 -4.543789854276130E-002   8.02982654670853     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.845039572475180E-002  6.649906876134634E-002  4.929332589438441E-002
   4.09147488994868        7.91879539028873        8.10599988998701     
  0.185137418025495        4.00990337539261       9.437562595874055E-002
   7.83330976544783        7.72666653450095        4.23341149926927     
   4.11277701797629        4.17477262324405       0.159371286042708     
   3.79740800029588        7.68241331375317        4.14982538424842     
   7.72875484429551        3.81643178176376        4.20603688819290     
   3.82291918354487        3.59431507249064        4.14036012944007     
   1.96024570869913        1.91109787916090        2.09722598029210     
   5.91472670927954        1.93936986340485        2.09566190624346     
   1.98398869182599        5.88252704062139        2.15898643195190     
   5.99000700403644        5.89685870071241        2.18077489669740     
   1.89536001686111        1.82713584031250        6.11009985864640     
   5.97855527116925        1.88545035844894        6.14311836091577     
   1.94523269843853        5.77409816372838        6.17426137250769     
   5.95953191865793        5.84316030864322        6.21057321635751     
   2.16153615654129        1.38019779910985        8.00340099423627     
   1.75397420594165        7.92202430928184        2.51103125671055     
   7.94670040984970        2.23907370647425        1.86070005488878     
   5.39555286000750        2.02190549392411        8.03752292988712     
   6.35856673145126        7.93305225637223        1.85583879840755     
   3.93626839044450        1.66613192146945        2.51922444487264     
   1.54723794083008        6.10710513942915       0.271536108479460     
   2.25937887105990        3.78299125449363        1.67841165568231     
   7.90174858430549        5.61949150075915        2.50570977693783     
   6.18985456686180        5.52073225835554       0.133008745250976     
   5.69529358004211        3.85694937977071        2.50506694740923     
   4.04777519764037        6.16928884496749        1.79773960877566     
   1.65730211624683        2.30258801051608        4.25683091606124     
   1.67577509214968        7.69830517818383        5.72832780941407     
  2.654970457867153E-002   2.15014639907688        6.52066114957050     
   6.41113802216810        1.68589559083438        4.25899272537295     
   6.25072220594267        7.83405268337003        6.57862579270858     
   3.81061291497300        1.50652729520867        5.66602978542422     
   2.42793265714331        5.53635116112203        4.01119799531594     
   2.29918819824243        3.88086133067004        6.61876767509513     
   7.95362789844833        5.57566421718567        5.99031917561732     
   5.82200926776757        6.31863464954128        4.23616513852743     
   5.72785979035265        3.89624088753697        5.74514077302430     
   3.97597535881925        6.09398282653562        6.48219511266563     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.971544348482     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.347025650575256E-002  0.375177440282798       0.145648511787205     
  0.290511186926586       0.312805542779808       0.102978604160196     
  0.276106535290516      -0.338051123858282       0.193775418366562     
  0.431598532439137      -1.475411701426459E-002 -0.108673605461504     
 -0.128628817397188      -0.839978383138252      -0.129266131301094     
 -0.282810605632423      -1.270653407528216E-002 -1.068409187289390E-002
  5.118225762994864E-002 -0.104370877712635      -8.676292421165482E-002
  7.648017413169954E-002  3.846996732534975E-002  0.212896388263340     
 -0.266906618760892      -0.404719628046659      -0.148833970808084     
  0.545271731947352      -0.209793745916674       0.202720288606327     
 -9.608591798849637E-002 -0.400804846220721      -0.312904443962329     
 -6.774373072924453E-002  0.212402794495858       1.789347342993729E-003
  0.551323966538109       8.592699980702104E-002  0.215204918686567     
 -0.608363682375467       7.143701139730801E-002  0.491240325829269     
  0.212232746042002       0.296156624290142      -0.400152053002365     
  0.268735181982219       0.356335820790797      -0.311901599103690     
 -0.111597264137136      -0.182234311452448       0.214724699212744     
 -0.156772996043915      -0.411262217451599       9.418411918551128E-002
  4.321489291139369E-002  0.182269110988130      -0.194113327227224     
  0.188454930029858       0.670008363354536       3.989357746081230E-002
 -0.455389138410985      -0.101113094546883       0.194117710390778     
  0.135829122528204      -0.171694080125272      -5.568195688550859E-002
  0.471600480766512       9.013048343292232E-002 -0.302635518547175     
 -0.103698437646896       0.487880467359804       0.445170869891904     
  0.233900124531987       3.659501414420582E-002  0.270177300743203     
  0.127231259542549       1.086834440667927E-002 -0.191941875080145     
 -0.210791325554977       0.150890238146784      -0.122057898756819     
  0.135850514646604       2.621479523376255E-003  5.590913107703453E-002
 -0.169892132211884       0.277566579444032      -0.625371921858474     
 -0.164735972375792      -0.249787748409194       0.197264645979962     
 -0.319794962102033      -0.204275826182906      -7.693114542268142E-002
 -0.173283158310457       6.578471066615722E-002 -9.102965596420190E-002
  0.109810820335161       1.109178319970980E-002 -0.224302784467180     
  0.231616740311589       0.330715042697966       0.286809290838872     
 -0.332466039444249       5.533456725815231E-002  0.233676716477098     
 -0.236143867183052       0.203412519732971      -0.417962368100216     
  0.223665605404332      -6.279718374794002E-002 -0.214463767023174     
 -0.200202307969042      -0.290862990674411       0.186639120595084     
 -0.320239548689701      -0.357235877871449       0.236150046483705     
 -0.230093229234219       6.620407277729809E-002  1.294085505469219E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1350058694160       -2.32871239440992       -12.6059024439283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.416060151941787        6.95195422436085       -6.66540643551987     
**************************************************
     Configuration num.     88
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.414296582868944E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00057400547105       9.573099453631680E-002  0.111117869865986     
  4.973020016587380E-002   7.92381890359203       4.850075512859586E-002
 -4.175169191963624E-002 -4.547478356476717E-002   8.03634490117320     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.358160708116259E-002  6.496080478189722E-002  4.635945781090565E-002
   4.08916158397302        7.91247808723668        8.10860915964986     
  0.184565799906240        4.01495033781079       9.371101110394911E-002
   7.83449839870485        7.71228444116906        4.23906071651292     
   4.10474668159294        4.17368846689409       0.158594766747475     
   3.79777626952946        7.67028870157349        4.14678812243931     
   7.73167606288740        3.81481394994270        4.21069317260439     
   3.81859973829553        3.59021861686290        4.13860520138314     
   1.96038560026097        1.90755727213993        2.09857399767380     
   5.91801610991153        1.93491800830391        2.09910738568590     
   1.97678530449884        5.88174774690238        2.16181416604820     
   5.99733225292211        5.89498410585345        2.17955330162546     
   1.89940632885152        1.81137104730800        6.11755926929183     
   5.98302857773724        1.88507848865295        6.16090677933701     
   1.94063099674032        5.76839300437083        6.18058240779976     
   5.95915210320126        5.83774853438552        6.21551624861891     
   2.15454518017691        1.37664874844004        7.99036593265177     
   1.74619351151004        7.92853724163092        2.49882982057979     
   7.96047332651475        2.24592861902823        1.86849193743354     
   5.38916420695408        2.00923607289652        8.03577051069633     
   6.33951246563425        7.92966881359073        1.86823861803254     
   3.92948655873667        1.67324530999909        2.51047477333274     
   1.55469365112531        6.09378426560510       0.275960570054629     
   2.23975199236048        3.78165123053007        1.68565627396655     
   7.89473917804818        5.60650747178551        2.50931925653721     
   6.19304629033048        5.49909709233316       0.129373335259998     
   5.70730345348666        3.85950016535531        2.49933273263105     
   4.04947715628078        6.15537670165510        1.81497006160547     
   1.66857755388030        2.29762178816208        4.23783926248938     
   1.67577204545228        7.69164064958120        5.73692704934533     
  1.207434331420330E-002   2.15295016165145        6.53137786011486     
   6.42971745543245        1.67701105642027        4.28076539213337     
   6.24899296599134        7.82284006249146        6.57771904906764     
   3.81747850199012        1.49696457446731        5.69154854496744     
   2.43273078945487        5.52176029172321        4.04107753345257     
   2.31671860076404        3.87347704675266        6.62321147886000     
   7.96588442628726        5.53814156559428        5.97984170018127     
   5.82388465208259        6.31811445456810        4.23516364372240     
   5.72838051577088        3.88288283001519        5.72355062879362     
   3.97519293256359        6.09200765414953        6.50837986105515     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.944160971550     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.717655773516308E-002  0.406546541956319       0.222835155907918     
  0.260760044586182       0.282881301679238       0.141864922348650     
  0.273521650017559      -0.477539370959654       0.237963090731689     
  0.390919200676034       6.296105326172569E-002 -0.116957152001612     
 -0.115557420119844      -0.851442905878447      -4.464596672194279E-002
 -0.225513556497724       5.983804155856789E-002  4.040876880752036E-002
  8.602338663802796E-002 -0.226333336709818      -0.151012741930607     
  0.139717388742202       3.880638096773412E-002  0.235665156969421     
 -0.343417550309985      -0.250142788216310      -0.159653633722374     
  0.532069377090200      -7.349056663576428E-002  0.213038292067325     
 -3.383303146771759E-003 -0.500397637035771      -0.105946946451298     
 -0.236839888167355       0.112840771894234       2.985752796405206E-002
  0.413895239601060       0.323844259544279      -8.316085856701870E-002
 -0.623431454426433       2.570329248970730E-002  0.235259119019478     
  0.351528284375412       0.183156045441264      -0.409045060674058     
  0.262734036068643       0.222086946752988      -0.387964805487066     
 -0.118783803500066      -0.234825779038860       0.438361510524707     
 -0.133240372063317      -0.593721924312510       0.137806566278717     
 -0.109251848449907       4.554753875650309E-002 -0.268682059991389     
  0.248947240940468       0.720567468917988       0.134861089516776     
 -0.293660247997911      -0.153684100922035       7.570998716000013E-002
  0.220001776371811      -0.238937271453120      -2.398113786945956E-002
  0.386651176123441       0.211062999829870      -0.380143456272763     
  2.031956384578286E-002  0.485157270106301       0.380055011616857     
  0.354527452551376       0.169980063945363       0.221621282907999     
  0.123944739883231       0.120986992324652      -0.204904379538588     
 -0.262483598391972       5.088023363124124E-002 -9.505446476478852E-002
  0.124286265495898       6.066662878368245E-002  3.322105178846094E-004
 -0.147812234778487       0.177481837361804      -0.253082239484156     
 -0.215130210814877      -0.253519027342923       0.183259164635262     
 -0.164126044192408      -0.284713977649324      -9.393713584494717E-002
 -0.254316120302164       5.162492482898981E-002 -0.149510728150433     
  0.210757139863945       2.748060762219780E-002 -0.124245199116715     
  0.253688971626585       0.233155712269241       0.129737754039633     
 -0.403051145449863       0.231097096223347      -5.796450264977187E-002
 -0.341579212355226       0.203177247833677      -0.450928328488157     
  0.273856274261204       0.106303655166306      -8.980190825278127E-002
 -0.232313936261783      -0.289339068699079       0.266999400260787     
 -0.355957685061885      -0.252826694365420       0.373691301595405     
 -0.383698334486704       6.871518436866958E-002 -4.579337810690130E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.7781587040808       -1.37580765783154       -15.2034210872952     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.675757406325584        8.03933369168011       -6.23920195477866     
**************************************************
     Configuration num.     89
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.414296582868944E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00049624950482       9.119703939750849E-002  0.109938714372981     
  4.971611849042448E-002   7.92166846437435       4.860105610327357E-002
 -4.178184608699354E-002 -4.550762664659794E-002   8.04214896031361     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.788171672953311E-002  6.430189843073168E-002  4.326966684000318E-002
   4.08781820369131        7.90740835705954        8.11071657200428     
  0.184248456931666        4.01913715180816       9.389657313402550E-002
   7.83570102220493        7.69829927839079        4.24383367095117     
   4.09606232152119        4.17106500384140       0.158102268089982     
   3.79766489200830        7.65814937683873        4.14318162936326     
   7.73310290787177        3.81316932073907        4.21371165197066     
   3.81356843739658        3.58617066834429        4.13699721588935     
   1.95907623731628        1.90377386420097        2.09966859249050     
   5.92345152259086        1.92966241772083        2.10393393898182     
   1.96891035719346        5.87832055617926        2.16439478077872     
   6.00400969112368        5.89345788523358        2.17770443887994     
   1.90510947064387        1.79688865093445        6.12416621270404     
   5.98539796151030        1.88494870614288        6.17819630331661     
   1.93722919539933        5.76312028175828        6.18463218103687     
   5.95972528322456        5.83249777410206        6.21796375063748     
   2.14892266563925        1.36941035191880        7.97940041182212     
   1.73771254236155        7.92671673793861        2.48926885698474     
   7.97208180094353        2.25061838259625        1.87142768050699     
   5.38692095085888        2.00653985753260        8.03641435162082     
   6.31593887181615        7.92632756825937        1.88147116545824     
   3.92337080515189        1.67718820928348        2.49932027582824     
   1.56662085933956        6.08466182621488       0.274098675947703     
   2.22090471055993        3.78561939981617        1.69968565922206     
   7.89181622710455        5.59567820266100        2.51885414123979     
   6.19767659041633        5.47824065062693       0.125321903958614     
   5.71440236128829        3.86172826639552        2.49199323402971     
   4.05156090426491        6.14372905055029        1.83104097792187     
   1.67955575137900        2.29405685541921        4.21653837705498     
   1.67125699871574        7.68253680822027        5.74842296636839     
 -3.427881350016009E-003   2.15088845236885        6.53939586466159     
   6.44433650781479        1.66771817174365        4.30167153037408     
   6.24992452706729        7.81102810507080        6.57589882439381     
   3.82617186315603        1.49163671533963        5.71704668557849     
   2.43244149074392        5.51078340844603        4.07045686642508     
   2.32822464004208        3.87064818399588        6.62062644464920     
   7.98100749942736        5.50160436291667        5.96762533101937     
   5.82109981552291        6.31505369288258        4.23460190010460     
   5.72205601643443        3.86677775661502        5.70545906466749     
   3.96965495233306        6.09275298068171        6.53401636787104     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.911449279549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.159878232364381E-002  0.407605431493868       0.275855857856648     
  0.234619820202330       0.233516324467933       0.192778141426191     
  0.276467020551349      -0.568302043776187       0.243153160319061     
  0.354932929453660       9.772855911927192E-002 -0.101040525381594     
 -9.245690800254838E-002 -0.792658938610964       2.462838067751696E-002
 -0.185106100415584       0.104464678908755       8.365779647561547E-002
  0.119613215408839      -0.341895533868828      -0.191368759625060     
  0.175874506901333       6.365559704260666E-002  0.235457642192410     
 -0.383867156733406      -0.135997302499642      -0.154257638668036     
  0.458116670999340       7.485505042786333E-002  0.210191041253406     
  9.504178662849275E-002 -0.545082586907581       2.539734264783841E-002
 -0.396516700335778       1.188509677691437E-002  6.176537610504190E-002
  0.253096170158007       0.527836227722808      -0.363026957757799     
 -0.623571177199105      -1.564628653327594E-002 -7.822062181371268E-003
  0.466252584080180       0.105003089703778      -0.396061219175682     
  0.218120112476641       8.647657322009430E-002 -0.447785729856896     
 -0.134331077198261      -0.231727623960014       0.644246304938369     
 -0.109185784152889      -0.676332448946886       0.162513412502567     
 -0.244217575999139      -7.634945192373822E-002 -0.315070326116994     
  0.304418191736937       0.704899285206652       0.186817820468165     
 -0.116761648247006      -0.198236971322561      -4.474095279008305E-002
  0.287385366374624      -0.284804495306213       7.124397873080975E-003
  0.274926986758230       0.278068662378043      -0.381552306472306     
  0.132238464043808       0.438404185192483       0.281023323380658     
  0.400602513252576       0.288092350696249       0.133208459069105     
  0.119700597303751       0.210166727782057      -0.161619884812594     
 -0.278178640047281      -5.408137454601802E-002 -5.602792109637891E-002
  0.111744716889163       9.855176550754166E-002 -4.798637618827739E-002
 -0.135399199879320       6.724427986483543E-002  9.417354067241741E-002
 -0.238417206994408      -0.234012019066412       0.144618545667138     
 -6.106551688938062E-002 -0.328953560303380      -8.897150552708069E-002
 -0.321105376898621       4.939230188000286E-002 -0.196705386742470     
  0.272741713024275       1.492728673312521E-002 -2.582092318304288E-002
  0.306059053888900       0.134878684016104      -1.055676818785192E-002
 -0.414660539947763       0.361138517757801      -0.302542156518907     
 -0.401404745307534       0.161312668370964      -0.425353072128868     
  0.310927187612837       0.240893788057844       2.668223393359142E-002
 -0.235340494988902      -0.271704780161980       0.289685867366960     
 -0.341773252494647      -6.868943271233764E-002  0.502081811239896     
 -0.526563334460024       6.616589762556473E-002 -9.832109966064247E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4199560531705      -0.897178847765655       -17.3191445780096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.568537867784732        8.59664387827168       -6.03780754842878     
**************************************************
     Configuration num.     90
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.414296582868944E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99978201368037       8.674377996647800E-002  0.108426905048780     
  4.969968191664655E-002   7.91937994886524       4.898896589220790E-002
 -4.181243564754452E-002 -4.554094394664944E-002   8.04803682372305     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.199932425426879E-002  6.394263450600718E-002  3.991049453922099E-002
   4.08701251013585        7.90310413930866        8.11320921034838     
  0.184013238113683        4.02304803488236       9.526157516582377E-002
   7.83653056814900        7.68472405787583        4.24815684830424     
   4.08686213137618        4.16708669431693       0.158397555131774     
   3.79727232728723        7.64584354689010        4.13984519673072     
   7.73424712623856        3.81064163745579        4.21583462248244     
   3.80832041328840        3.58308765412077        4.13580553791072     
   1.95525317260873        1.89937113432127        2.10109499188135     
   5.93017472452291        1.92379349284605        2.11022764474864     
   1.96087958503112        5.87242327653995        2.16674206662252     
   6.00891469523540        5.89203999614339        2.17609097247062     
   1.91337551121901        1.78507558425264        6.12874118880362     
   5.98475746909732        1.88427577538996        6.19503261404633     
   1.93607161715578        5.75728398498312        6.18758907435793     
   5.95995202671570        5.82768205501096        6.21845481894600     
   2.14455188317161        1.36016819187847        7.97576060656137     
   1.72835683138908        7.91562970189127        2.48151698705891     
   7.97943124944591        2.25366584881442        1.86935919670375     
   5.38826961640911        2.01337891502693        8.04112151525583     
   6.29141194187982        7.92173307903634        1.89302758968864     
   3.91746923390650        1.67732868220544        2.48968972553574     
   1.58220384442220        6.08029958837211       0.263483543716870     
   2.20406127317446        3.79517996814165        1.71823705204722     
   7.89432397072112        5.58900187992456        2.53206982131664     
   6.20388413220034        5.46032544633720       0.122283315371173     
   5.71591395291459        3.86198454038735        2.48338892223116     
   4.05266562597029        6.13450132333377        1.84391411344770     
   1.68911614665246        2.29159211832943        4.19921416079777     
   1.66227661126949        7.67159478021640        5.76351814381106     
 -1.757711073959111E-002   2.14417628478742        6.54565130986084     
   6.45300610006971        1.65754431168465        4.32166870211676     
   6.25354914958706        7.79919858169005        6.57497776836058     
   3.83489315978488        1.48687479086273        5.74244247827313     
   2.42599699759714        5.50516678333475        4.09798887026405     
   2.33221544355865        3.87130000641621        6.61178228445925     
   7.99848656097886        5.46748523584933        5.95557667181965     
   5.81476388346608        6.31076329910264        4.23523615992361     
   5.70961213569766        3.84952018595239        5.69310144407294     
   3.95839014869525        6.09486216921731        6.55659739901952     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.895165733273     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.128858802800677       0.403710513739570       0.297429003374752     
  0.214214015569339       0.205186852496973       0.262807851411749     
  0.267427150397707      -0.651081381351322       0.205100701115915     
  0.320966414953956       0.124628577414297      -7.202334005570790E-002
 -4.888198413633899E-002 -0.718279265217743       7.099852398918577E-002
 -0.155230963015089       0.150549049749867       0.105620023336398     
  0.124032695085765      -0.455336033727165      -0.205924942216652     
  0.204261566511683       8.974935784456685E-002  0.216353577314259     
 -0.374613136802816      -7.044579004539078E-002 -0.156495776293662     
  0.341838186540657       0.203722544918854       0.195690722059875     
  0.178673373480038      -0.523728713432876       6.752133031969476E-002
 -0.509644585406631      -8.349574240627514E-002  9.149019779453460E-002
  6.414544619041848E-002  0.649112626435347      -0.503986157755440     
 -0.600877737327500      -4.423029734111893E-002 -0.223184948366565     
  0.525578291703881       8.241455826013713E-002 -0.367860443067272     
  0.160379033390073      -4.325110158307530E-002 -0.453431214447620     
 -0.149620178241623      -0.172142165473489       0.749285875930992     
 -8.610543339169657E-002 -0.640530066654950       0.183355243031671     
 -0.335961120793066      -0.180412197842598      -0.319850973724985     
  0.327524807607807       0.629793115364738       0.219541891955029     
  4.681792040301210E-002 -0.225430322034877      -0.146036586282176     
  0.324948236414290      -0.306678782963923       3.853647155423003E-002
  0.157182035043502       0.279170672522905      -0.290338148742090     
  0.223682613623437       0.339262964481395       0.170714316400643     
  0.335864871973888       0.371149436155554       2.374956094942575E-002
  9.448484746831416E-002  0.282519749455130      -0.117070424053970     
 -0.263400104716635      -0.124765267290697      -2.526383705444137E-003
  0.114866400918986       0.113423148535940      -7.816461203293343E-002
 -0.131107935767605      -4.357909641213659E-002  0.361906948155437     
 -0.232155902619764      -0.168640086166462       9.140220350724254E-002
  4.931403550917876E-002 -0.325493130343494      -5.964793583290387E-002
 -0.357826732542665       5.244803932702805E-002 -0.275184698072927     
  0.289256271404765       1.452764882046360E-002  6.267843559143658E-002
  0.334646523479178       4.805485698107598E-002 -0.139871082229983     
 -0.365366743775940       0.428771212630489      -0.495203224881341     
 -0.395948632936589       5.911196981863994E-002 -0.346871314489736     
  0.237492387971202       0.357898082610727       0.131797503690731     
 -0.216035243289027      -0.264533079745761       0.277006610300033     
 -0.289740232013129       0.122394574669848       0.596360869812949     
 -0.542327987395111       3.682621570509487E-002 -0.160885242137186     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.6356168115761       -1.25612684480340       -19.0212829396929     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.372648108326823        8.82339760904343       -5.82589521606951     
**************************************************
     Configuration num.     91
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.414296582868944E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99901186655749       8.293640666405795E-002  0.106313919101435     
  4.968123239682729E-002   7.91738488229594       5.012574408261396E-002
 -4.184141320385831E-002 -4.557250549655220E-002   8.05361440936468     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.591777610411534E-002  6.401282910630003E-002  3.667853736989506E-002
   4.08689198861505        7.90021624831681        8.11586739881883     
  0.184638970692249        4.02654692521687       9.816932517057417E-002
   7.83736428813248        7.67300724915407        4.25224335202699     
   4.07812570906658        4.16252020387927       0.159313885693820     
   3.79704898769339        7.63473171771258        4.13706626464555     
   7.73551361311893        3.80780005500233        4.21692431132276     
   3.80348794223260        3.58113907557914        4.13470990264076     
   1.94930611174616        1.89484727621074        2.10248890451913     
   5.93850852853170        1.91813228594960        2.11652085096266     
   1.95388815237497        5.86583578218922        2.16850349667466     
   6.01172590834673        5.89144848533272        2.17491448745030     
   1.92146371023954        1.77593158025188        6.13083791360517     
   5.98100266416489        1.88416025277889        6.21009170316386     
   1.93748079745138        5.75165445623074        6.18945748252168     
   5.96090476034346        5.82318035444536        6.21692745432096     
   2.13934203844118        1.35036091110715        7.98236244994686     
   1.71880708495051        7.89533651582241        2.47696869713899     
   7.98136211280195        2.25142932444500        1.86295369974185     
   5.39351801687387        2.03045663716255        8.05092666500106     
   6.26956536383450        7.91660456296210        1.90198869774392     
   3.91421670797479        1.67220682075248        2.48220326761300     
   1.59986340003195        6.08175852017349       0.245273325321171     
   2.18917101872741        3.81055238930890        1.73810644066014     
   7.90371683240023        5.58899537446656        2.54766381670369     
   6.21038949099728        5.44587004491744       0.121270164152006     
   5.71259779295437        3.85976191695083        2.47523927086632     
   4.05427609096431        6.12856496747575        1.85433178705518     
   1.69726984897810        2.28832627852012        4.18756866272172     
   1.65011883276066        7.65919664313180        5.78074535528184     
   7.97019396980579        2.21540763367800        6.65620844196244     
   6.45675007599625        1.64918948156826        4.33736791625638     
   6.26302243962108        7.78909522996757        6.57656179362891     
   3.84670415978276        1.48161168519744        5.76513442397474     
   2.41369339275144        5.50567252614949        4.12103288015251     
   2.33038860453349        3.87424687196407        6.59692881254799     
  1.576305017889284E-002   5.35708031042324        5.83930408365474     
   5.80518568175036        6.30515938691920        4.23709166572810     
   5.69266525571641        3.83365067309993        5.68833513379282     
   3.94381068282372        6.09919821518678        6.57605751635549     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.908905077347     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.206814293478047       0.389069318981680       0.296931913206670     
  0.191824171731557       0.206648919737832       0.344985715905442     
  0.247218197994052      -0.721382243961324       0.122144999629049     
  0.296362869767734       0.144793280918460      -3.467617920055152E-002
 -3.246166715613109E-003 -0.636289132033299       8.129370165810526E-002
 -0.146304546384508       0.202284312979906       0.111746528660581     
  0.107618282112922      -0.548996429556518      -0.191345758884268     
  0.222401588457143       0.110356369266340       0.193939256046452     
 -0.315437047525910      -7.965932685831754E-002 -0.158264695574649     
  0.190103600499275       0.293026682560300       0.178302391677903     
  0.253343815321398      -0.443189404555987       3.686053371157835E-002
 -0.548691852801381      -0.169366061019719       0.123404614993817     
 -9.934436283291766E-002  0.680390608094911      -0.485770710203348     
 -0.542763937010792      -6.634250802578669E-002 -0.396781663361391     
  0.516480859203601       0.112933524326434      -0.339416412820247     
  8.428079461592101E-002 -0.138628470752186      -0.384548707278116     
 -0.142762799385749      -6.549415388753191E-002  0.711123310836419     
 -5.460851682072657E-002 -0.481949555562736       0.200468274039655     
 -0.369755030578437      -0.228990132157420      -0.287739356830906     
  0.316610320093907       0.497207876249601       0.212038908959785     
  0.169918925360265      -0.231805838088144      -0.215576017456265     
  0.314419483371878      -0.288094920388069       6.437495056326349E-002
  5.140289842470919E-002  0.207205083312505      -0.135788282552421     
  0.286003374316296       0.187801558701304       7.095795943162751E-002
  0.144074639816416       0.391679604121055      -8.888359119756988E-002
  6.257647193500011E-002  0.335171323237669      -0.112047617923638     
 -0.216368536180268      -0.145937249451421       5.744205583156697E-002
  0.112875730908840       0.104955956414403      -9.780050421624964E-002
 -0.136522075754143      -0.134026591702534       0.523256004930883     
 -0.191092502351335      -7.727512894806222E-002  3.713852622653092E-002
  0.142508463650999      -0.259438873996690      -1.678064221985433E-002
 -0.368379112063967       5.851985416792060E-002 -0.353174138932421     
  0.241930640237300       3.480574156981852E-002  0.119434606704724     
  0.303813808560135      -1.476485102497633E-002 -0.228116193825524     
 -0.264166059148343       0.422831013679385      -0.610511307823557     
 -0.329466139724309      -6.482416020867940E-002 -0.220094663407399     
  0.105848807725320       0.424463839685033       0.207857924545254     
 -0.170331954056831      -0.271239970156432       0.262713333358206     
 -0.210777967976459       0.278835510366248       0.633884308807203     
 -0.447119815802715      -1.514992279488979E-002 -0.232310814394313     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4251146486706       -2.20214796695759       -21.3432800976788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.266444832518539        8.89676258404660       -5.53062348445718     
**************************************************
     Configuration num.     92
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.385673082287472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10739377279899       0.343423125901937       4.959579208277783E-002
  5.073821731898933E-002   8.07598234269488       3.915367240317402E-002
 -4.045137856656264E-002 -4.405851836535995E-002   7.78606123354506     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.096905018132908E-004  1.167371085311082E-002  7.703247163027657E-002
   4.14883464729782        8.11830054775206       0.100264206533960     
  0.102591052390497        4.00657046461073       0.128031378825523     
   7.80820144720955        7.85825555990538        4.07965178032282     
   4.04687402785390        4.20172727587696       0.148064409909171     
   3.66170155831076        7.68652470499029        3.99439665257163     
   7.68655502645845        3.88303042713122        4.07310716102372     
   3.70715122456202        3.60987711683350        4.00308637412033     
   1.86289711295503        1.80770419957033        2.04722831783000     
   5.91867835142942        2.00616759525765        2.08311085470183     
   1.88208735587875        5.86477232141328        2.06501582235614     
   5.92956408411787        6.03889565571631        2.11292162800731     
   1.81121524703375        1.86680207247210        6.02474984569929     
   5.88754292873466        1.97180205382309        5.99054684563453     
   1.81850077368283        5.80393634328327        5.95879545642097     
   5.92436107579575        5.96753056091804        6.01224348903391     
   2.14242902624521        1.44029365734288       0.148960812013366     
   1.48669128863704        7.79116074453024        2.38995355503654     
   8.04865187809458        2.48084805809587        1.75856296649693     
   5.50319584100744        2.33265326001841       0.111359384508107     
   6.26537931110559        8.22828582610798        1.70576146632507     
   3.67400121017608        1.47379891477504        2.40291780816988     
   1.48037754495525        6.17604979437370       0.112800411780763     
   2.24465090249671        3.93855939978347        1.75689356002277     
   7.81513635536540        5.68102962064983        2.45367665836803     
   6.16968102094778        5.66402565252663       0.118563079060049     
   5.52923469913279        3.83787707945723        2.44438498540457     
   4.01471279231982        6.34115286413598        1.75978616856594     
   1.59491719746529        2.31908416165716        4.06120948706557     
   1.50202273203137        7.72629557663875        5.59127050787510     
   8.04141380849130        2.48555887513123        6.33786908424310     
   6.27721548031928        1.64157420273184        4.01038480808745     
   6.22993758574735        8.14830793436050        6.35270813311282     
   3.68834776834117        1.51077845571031        5.60573080451640     
   2.25037899114322        5.55891236764215        4.00988333712950     
   2.18539613977398        3.94249227087549        6.31208272390137     
   7.80354001449356        5.61452677878338        5.73969945939325     
   5.69996267965098        6.46275571813532        4.09074022230354     
   5.57544266001222        3.80528915605046        5.59058476963813     
   3.99751142137040        6.34451448766820        6.28224883474311     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.156493581737     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.293890453709006       0.321732416147461       0.106348958716965     
  0.486399870695890       0.627716051943623       9.194770368793545E-002
 -0.195891836729585      -0.337321450752829       0.147546778379347     
 -0.328757677121501       1.204662416245977E-002 -9.365721960398912E-002
  0.337965363271778      -5.649363751154718E-002 -9.654115403573844E-002
 -0.172434866648683       0.698957403547165       0.640456648513107     
 -0.158157475376792      -0.313970070501151      -0.182299705471225     
 -0.212872674053181      -0.322027371944018       0.262802463655861     
 -0.876595194354500       0.344793262796822       0.655748817314911     
 -0.124265579077084      -0.373470522908600      -0.448523794966169     
 -0.196110068787881      -5.733852542585195E-002  0.122266692969017     
 -2.081203958862051E-003 -2.235731475421764E-002 -9.106993894272362E-002
  0.694695782580330      -0.410077728746451       -1.05735337926142     
 -0.180543053368757      -0.460280018766756      -0.337686069755065     
  0.270412114784380       0.589844827505789      -0.232421559585003     
 -0.498737954650076       0.400404903203855      -0.391254466554620     
 -0.209231672926051      -7.734789520394189E-002 -0.604851881394717     
 -4.218127388437553E-002 -0.529907127062096       8.724374816240008E-002
  0.199619927934340      -0.157373245285694       3.502891504442198E-003
 -0.135562593816940      -0.241727302458702       0.354380027683529     
  0.263425907586700      -0.468693893116367       7.853632381758366E-002
  0.816664001184114       0.171318999533276       7.095206425609241E-002
  8.127010370883976E-002 -0.363710882438265       0.251085563081104     
  3.472014187874242E-002  0.452200211597125      -0.295421362273105     
  2.430614538789863E-002  0.467770140125724      -0.218216338454716     
 -2.543656832807900E-002 -0.245708726122052       0.711519293487466     
 -9.514415747406248E-002  0.545937488912872      -7.198945001324961E-002
  9.801953263180745E-002 -0.298394240557676       0.175031171761765     
 -0.118234030135650      -0.390414248517839      -0.347539441900115     
 -0.222264952357237      -0.261785374254838       0.274392137415679     
 -0.300183102289804      -0.342157636338373       0.198353871240306     
  0.161269758446662       0.321562456171512       0.189092934693905     
  0.497067604939915       0.202271001158352       0.180245786947798     
  0.172585874447837       4.732886427893288E-002  0.179979890841470     
  1.528506377993026E-003  0.244066235075472      -4.767500259782942E-002
  0.198875821409323       0.193953857047676       0.298372118986050     
  0.284160388643242       0.521630189780470      -0.112348338781174     
  0.142274852959052      -0.298189108406884      -0.464118659759441     
 -0.347254328426704       0.577122331836129       5.274043157109347E-002
 -2.265036348758436E-003 -0.674175272523244      -6.399629122157154E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.47949494911752       -1.00776957543855        2.24817508022337     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.01257947029483        2.19397933864435       -2.36068664509155     
**************************************************
     Configuration num.     93
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.385673082287472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10665349111569       0.344425127040906       5.119125478641379E-002
  5.069123330297049E-002   8.07142554609055       4.268906982667832E-002
 -4.044186516130415E-002 -4.404815662853804E-002   7.78423009803430     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.10453477286107       0.353932527263124       0.130244570853270     
   4.14771710715421        8.11155506180030       0.102963216712042     
  0.102820392545037        4.00167571792820       0.129058824244779     
   7.81128675103232        7.86079164964376        4.08726774049898     
   4.04428535438172        4.19998926728746       0.149929966775232     
   3.66055805027676        7.67713883892970        3.99503954246800     
   7.68496627757422        3.88267921211374        4.07817503068529     
   3.70435559756388        3.60871242280730        4.00559336032920     
   1.85729923246413        1.80213259556971        2.05001780760858     
   5.91138506145918        2.00832361680983        2.08148847480266     
   1.87464606003995        5.86251826277786        2.07096158474347     
   5.93487981046160        6.03832372911278        2.11370453182799     
   1.81446404858617        1.87128373404363        6.03207006206241     
   5.88779984352604        1.96527378230096        5.98697083562982     
   1.80813553762166        5.79730527735679        5.97078254741576     
   5.92919542193534        5.95711374012346        6.01914374223757     
   2.13345596585221        1.42919549844161       0.133127564780355     
   1.49918882873702        7.78640597737070        2.38496113740927     
   8.04069887260320        2.47437018804280        1.74629007699421     
   5.52311360607288        2.34186855247462       0.118105692932082     
   6.27260918533056        8.22425904428659        1.71814077080774     
   3.67786444926121        1.47746039352747        2.41412732023812     
   1.47335161657331        6.15626065754157       9.351172929800756E-002
   2.24866845407376        3.92280515379970        1.75684380131799     
   7.81904146090750        5.66656404439710        2.45072391137469     
   6.16226618380117        5.66062081028731       0.109388043395567     
   5.52162581933074        3.86114482807785        2.43859301010275     
   4.01067237457378        6.34508643657015        1.76083257938681     
   1.57622071225538        2.31729475770947        4.05146439219890     
   1.49993441704563        7.72732556631589        5.60143301515477     
   8.04807945637337        2.47145902160370        6.33387588581880     
   6.28245524914564        1.63371628248628        3.98204217620184     
   6.23461052837964        8.13732919625302        6.36958492828194     
   3.66954230276839        1.52359450829344        5.59972928604265     
   2.26322174855513        5.54942372660275        4.00388926708798     
   2.19274915124485        3.92581744446609        6.33297955288241     
   7.80967377083105        5.60615969167761        5.74695200639657     
   5.69523883815906        6.47352708948171        4.09089258636920     
   5.57229397134754        3.79653274069649        5.59146677019415     
   4.01002037341131        6.34974671027966        6.27181342284693     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.092120333895     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.275126500187581       0.375025013281448       6.368798811089808E-002
  0.484125896079682       0.601165925841177       9.120918014720228E-002
 -0.237371189119187      -0.437998158650488       0.176777802339684     
 -0.357103245343024       3.089188166453163E-003 -0.111473132255470     
  0.391548731561421      -6.426655866010633E-002 -1.319010322126710E-002
 -0.172901188199606       0.713381640658033       0.672619119987661     
 -0.197007146578540      -0.365923006424375      -0.241722760970741     
 -0.209700103904344      -0.366930702559798       0.186623206082018     
 -0.786859360799689       0.384300005875767       0.531132296890307     
 -8.737138363428722E-002 -0.247367079769229      -0.494649488546598     
 -8.612577933668793E-002 -0.248055723798892      -3.377788890477486E-002
 -0.144384187455962      -2.548547909753709E-002 -8.879251411892532E-002
  0.548706520936347      -0.452293372045488       -1.26047156122684     
 -0.152461583621442      -0.445217770418905      -0.293319948615566     
  0.428260333059899       0.547541134998797      -0.517241954094680     
 -0.569725624004910       0.527115437920897      -0.643256341858833     
 -0.114901116587335      -8.487626178425395E-002 -0.256316431492351     
 -0.125384090171567      -0.516838613145589       0.121584286026740     
  0.302306473146948      -0.159692962310954       6.771319927544488E-002
 -0.223998300323226      -0.296683937642519       0.264719997994610     
  0.206166215296654      -0.501587624670141       1.099157059253932E-002
  0.696974601371332       0.191155261470015      -3.573429804646357E-002
  9.447252826756981E-002 -0.268956214859255       0.594361238025739     
 -1.661035352306979E-002  0.563601551678201      -0.285325352234014     
  4.290756103260035E-002  0.563957248888614      -0.218231494093428     
  3.602450106074956E-002 -0.257207051098480       0.905001867143638     
 -5.540653997279416E-002  0.301080914521824      -4.023397542332956E-002
  0.153484375415641      -0.308374378368434       0.140787049915936     
 -2.502202073549280E-002 -0.407335688651767      -0.252250326049043     
 -0.226753677927492      -0.345714826454139       0.203724254455341     
 -0.444811814510811      -0.264393275007970       0.207494128675426     
  0.108624902073091       0.398398165291695       0.544897365977945     
  0.439903959807446       0.319492309770295       5.353723778072559E-002
  0.454539317055368      -2.881283105871718E-002  0.193158458218079     
 -0.131925964732448       0.304731457676549       0.158417511843524     
  9.877720504398975E-002  0.325576953454305       0.137322281093972     
  0.244168785363233       0.500341259804359      -0.174686653238046     
  0.307083967474422      -0.385325757994523      -0.385402591365390     
 -0.297406049447584       0.581498769755012       1.624734827312581E-002
 -0.105961692370581      -0.702899969587376       1.372683077496377E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.38846103155604      -7.495530155137776E-002   5.36475697820855     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.04401288157633        1.60043878481096       -2.55554185768849     
**************************************************
     Configuration num.     94
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.385673082287472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10526179518948       0.345695548996749       5.255689697215066E-002
  5.064616478741241E-002   8.06664727162323       4.558246851953413E-002
 -4.043563194001258E-002 -4.404136757699621E-002   7.78303033070089     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.09951958836904       0.353760869716643       0.133900260185953     
   4.14709721577777        8.10567885956500       0.105316110887733     
  0.103047607952808        3.99519394506305       0.130111209057554     
   7.81319934106539        7.86345718514759        4.09442208908884     
   4.04239790803210        4.19828307342304       0.151475286150948     
   3.65820072272438        7.66907357928462        3.99618240618264     
   7.68249529761369        3.88253723374964        4.08329027801134     
   3.70100519642333        3.60691377272619        4.00892110313509     
   1.84792657128897        1.79870324617990        2.05553111424699     
   5.90302932292482        2.00943663427587        2.07773708811373     
   1.86621153217320        5.85898935524227        2.07555067323611     
   5.93887574367209        6.03800465567289        2.11324084625026     
   1.81854453021711        1.87404426914694        6.03460586511223     
   5.88752119304184        1.95699309858727        5.98203494101240     
   1.79946835566370        5.79221669460425        5.98026753507468     
   5.93076833267972        5.94830709726694        6.02357674506839     
   2.12304607997366        1.41610865748377       0.113138525607327     
   1.50810252254748        7.77866961600293        2.38180339680872     
   8.03934840547348        2.46585601342485        1.73841285739386     
   5.53943944189227        2.34650941778643       0.128680614425097     
   6.28232251554347        8.21143573127458        1.72982507464521     
   3.69066035060624        1.48315958166980        2.42538688014483     
   1.46788804770025        6.13282270900049       8.206322269384329E-002
   2.25343557541179        3.91316814521310        1.75325566702237     
   7.82446250139333        5.65963389116907        2.44282061739953     
   6.15505409801237        5.65307093615386       0.112247128658360     
   5.51426698476657        3.88808954303813        2.43151820233266     
   4.00950694735637        6.34377017253457        1.76396522647684     
   1.55694349223805        2.30919276959762        4.03743576666836     
   1.49545339393843        7.72469346196420        5.61295117170592     
   8.04859746567311        2.45320310779628        6.33221430386111     
   6.28737561199343        1.63178341266641        3.96320551306789     
   6.24507783039368        8.13103736143129        6.38689310316934     
   3.65627358085215        1.53557937434448        5.59600140251931     
   2.27198017566002        5.54323366669259        4.00290412207617     
   2.20143209238459        3.91361070071878        6.35510244320602     
   7.81954594436489        5.60576650265800        5.74956696396597     
   5.69545925489904        6.47774487542363        4.08577699208084     
   5.56580507042714        3.79893019377105        5.59242380426533     
   4.02197233642895        6.34635435716479        6.26125600108034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.076738118536     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.204782881315169       0.367047135146184       3.535439744247606E-002
  0.461657377216461       0.552150326107609       0.115682492191706     
 -0.271082011190051      -0.489940657405315       0.189402787073453     
 -0.358679369872594      -2.563831825474308E-002 -0.145272996685905     
  0.455201127324756      -5.129428632125331E-002  7.507306486213669E-002
 -0.145185826637818       0.690449036786429       0.650500492256176     
 -0.262672485328804      -0.339969911391773      -0.312833647279076     
 -0.171016046431553      -0.357233371038841       8.882234529049007E-002
 -0.519354122766021       0.359242688233067       0.354653893322682     
 -5.386847132092495E-002 -0.153907185873293      -0.461342202902820     
  1.189921646826432E-002 -0.393516719436865      -0.127495723472019     
 -0.215482051953439      -3.992379324093993E-002 -7.677722993517280E-002
  0.324671683905026      -0.490828835617289       -1.37140979257496     
 -0.139963361232494      -0.271915814614581      -0.211780337940772     
  0.554446501331462       0.482540293642430      -0.709130505922986     
 -0.519665885807254       0.580261796569542      -0.771745349966974     
 -7.008934482740461E-003 -8.737465442851994E-002  0.138741549677563     
 -0.156685033112842      -0.476778168827313       0.149456180032530     
  0.297159893054370      -0.136259180371864       0.114858673038123     
 -0.283150493926238      -0.351612497017093       0.113278442997455     
  0.123446723830828      -0.414581521601938      -3.055571616188345E-002
  0.450265734004747       0.201173231870418      -0.140114481836958     
  9.708207191788507E-002 -0.135956491012610       0.829376882852015     
 -7.961608518147006E-002  0.600270397797859      -0.235144001357166     
  5.267191361936867E-002  0.574532415552203      -0.172836733749974     
  9.130027419388531E-002 -0.228788029124910       0.856897081681724     
 -1.431505629423048E-003 -5.881749207087728E-003  1.202008458786829E-002
  0.149065801109538      -0.250601790738721       9.360563745213164E-002
  7.538157224862588E-002 -0.393696802307917      -0.108567759897857     
 -0.185841179463890      -0.391463576852806       0.133530021718939     
 -0.505208679931947      -0.152917556877422       0.182523563562655     
  6.026266217826396E-002  0.462686991194451       0.764812135104629     
  0.318945856965623       0.342104336018706      -8.092459860026062E-002
  0.696790384524319      -0.110644685936101       0.179333641996662     
 -0.223768155168989       0.326958221722972       0.268463059559460     
 -2.346705344562966E-002  0.387898181895350      -5.836165591052329E-002
  0.129403965996854       0.444692263284081      -0.195080367269267     
  0.389007428866422      -0.399466454381269      -0.249492058693338     
 -0.212629919913566       0.427878899454353       1.450780257079974E-002
 -0.207691340355268      -0.636358634671631       0.100609799766509     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.358131129696472      -0.514940687857389        7.65466973889423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.87464451182503        1.21754175607070       -2.67620126877687     
**************************************************
     Configuration num.     95
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.385673082287472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10422409796164       0.347074067997575       5.356095433351630E-002
  5.060123810204981E-002   8.06204718742054       4.866621412981980E-002
 -4.043616275848521E-002 -4.404194572974724E-002   7.78313250237736     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.09433108545503       0.354108888552143       0.137661923438132     
   4.14787885652393        8.10133392715084       0.107773462465220     
  0.103034774552774        3.98815533787371       0.131383165289120     
   7.81494629573326        7.86595474399534        4.10132564881622     
   4.04157864220399        4.19660477304567       0.153209575649905     
   3.65572195646435        7.66228877162863        3.99873616822251     
   7.67997751395398        3.88208564886533        4.08851753769268     
   3.69711413828867        3.60488963783626        4.01267065647605     
   1.83593870617499        1.79784932426621        2.06305326515248     
   5.89530702635800        2.01040515017516        2.07224111346582     
   1.85838615531605        5.85400301018691        2.07904983685245     
   5.94204809414568        6.03792969958041        2.11255645629975     
   1.82385211109031        1.87532506466971        6.03242128093180     
   5.88703218011467        1.94779845914320        5.97583335256300     
   1.79366027873996        5.78865571275361        5.98812749025545     
   5.92995619683682        5.94174203235703        6.02489460333062     
   2.11333569805270        1.40327118750771       9.496050348492430E-002
   1.51486910661028        7.76826431394765        2.38161184429387     
   8.04503329478247        2.45642710909752        1.73325765739341     
   5.55118573290426        2.34589878193402       0.142299373340834     
   6.29593931094324        8.19107627570603        1.74360135170542     
   3.70976369489638        1.49100631286873        2.43592604312151     
   1.46536033378184        6.10851108666313       8.328197582950186E-002
   2.25801760792186        3.91196959481373        1.74817418270128     
   7.83217654850074        5.66135375622101        2.43069250378956     
   6.15088246584187        5.64298648871802       0.125522068917605     
   5.50847656033972        3.91287885570137        2.42451655363147     
   4.01309942254756        6.33822584760059        1.76855430908545     
   1.53869822758920        2.29531764328213        4.02265523412880     
   1.48864524504562        7.71540155585751        5.62842866184900     
   8.04387641744646        2.43204039975734        6.33187848204220     
   6.29153989181188        1.63637785184806        3.95636729040303     
   6.26050261633287        8.12715093807857        6.40469228882803     
   3.65398950723980        1.54579728579314        5.59597512235864     
   2.27512732714650        5.54103718308357        4.00935980382996     
   2.20909582405590        3.90741213654026        6.37629513057093     
   7.83147626612343        5.61105617102088        5.74843256844046     
   5.70432564311706        6.47385358319118        4.07741895105815     
   5.55609028074070        3.80921270764535        5.59595176467328     
   4.03330295232714        6.33437901100362        6.25369887956031     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.115024264705     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.123868824139589E-002  0.314410376026474       2.313320770506309E-002
  0.422442879560711       0.488128433525224       0.161246285583233     
 -0.291276357099882      -0.502596032546668       0.185736305058364     
 -0.348121578432844      -6.495421258462304E-002 -0.185895843648808     
  0.517744519634663      -2.557601071023365E-002  0.146468417370097     
 -8.853967909177170E-002  0.642745118679494       0.585431313278822     
 -0.344402094085162      -0.256159823625516      -0.378786241743765     
 -0.100764249280308      -0.314795097966493      -7.098920999352298E-003
 -0.133536665581637       0.276572937702574       0.152198769782602     
 -1.057114039415676E-002 -0.139918014905940      -0.316784387070283     
  9.294621739020197E-002 -0.471063231115795      -0.148567129097595     
 -0.202245938431254      -6.287965621574156E-002 -6.899837140936593E-002
  6.128462008806066E-002 -0.530867089541347       -1.34389450948608     
 -0.138463476272934      -1.034297882798067E-002 -9.464714264569717E-002
  0.619497176845078       0.412274752612850      -0.748782843294884     
 -0.365223016337068       0.550849075193497      -0.731642242779699     
  0.108573582368374      -7.945482085946626E-002  0.456006317067732     
 -0.149255804154291      -0.433999823182837       0.185111973029890     
  0.187849797610223      -9.034473689660183E-002  0.156319181117953     
 -0.318033367778394      -0.400624376734074      -8.545468465142340E-002
  1.774760689907622E-002 -0.227690204930226      -5.039612386122239E-002
  0.146220552438548       0.187743553588735      -0.214536842909794     
  9.952279177749825E-002  6.828753854767277E-003  0.877062418921008     
 -0.142395086369185       0.577731931769790      -0.144247853067381     
  4.084676757512508E-002  0.498079092861538      -7.877347338282516E-002
  0.122612581972184      -0.168543392986745       0.591956387992593     
  5.179789746143252E-002 -0.284848487586414       8.313664603843846E-002
  9.013137490697598E-002 -0.148004126750422       5.655413457403344E-002
  0.176698334380675      -0.352607769587757       6.449601054440031E-002
 -0.102002899743037      -0.397791549609392       6.042490282341330E-002
 -0.465304367720656      -2.208936658006404E-002  0.133025271211109     
  2.640763267603013E-002  0.499538956886172       0.818108135557278     
  0.144930998567066       0.301900154828754      -0.220344997536201     
  0.826437112744533      -0.192931140952828       0.145924636675288     
 -0.258527715742493       0.308324480644723       0.258662034646246     
 -0.137601958713839       0.407355709072561      -0.257220330914744     
 -2.248227192536189E-002  0.364540385736166      -0.178526941237374     
  0.351490799909886      -0.339987538012798      -7.752384156309637E-002
 -0.104504102468215       0.192293370759247       2.431105997037430E-002
 -0.311408303483125      -0.494049545860792       0.175499930307566     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.883896925983383       -1.52225506850202        8.14976732980950     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.39626330395681        1.17962764801564       -2.77592993893283     
**************************************************
     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
--------------------------------------------------
  2.385673082287472E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10405496334903       0.347783996591825       5.434143933216409E-002
  5.055963524712756E-002   8.05781390955820       5.155418058959078E-002
 -4.044024254417917E-002 -4.404638931904810E-002   7.78391777749941     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.08998339586643       0.353962990711278       0.141433395858798     
   4.15001913443422        8.09750926084206       0.110067559187493     
  0.102948533539965        3.98116852413560       0.132857842818244     
   7.81665370278882        7.86814377766428        4.10836147515211     
   4.04189124037762        4.19443716325451       0.155273839578207     
   3.65318152969351        7.65721810205799        4.00225967919877     
   7.67755159146927        3.88074240799340        4.09375862633194     
   3.69290242186336        3.60204221063680        4.01616007089563     
   1.82284014403785        1.79824683155470        2.07128267161452     
   5.88825895142953        2.01051924866241        2.06469776715947     
   1.85200528254929        5.84612154512124        2.08100161007139     
   5.94494661063555        6.03707839639066        2.11111897889703     
   1.82953743678932        1.87458571654643        6.02481474951943     
   5.88728987727939        1.93858791803534        5.96980773690614     
   1.79076540559560        5.78707415580229        5.99284705306938     
   5.92721671899089        5.93696679840238        6.02308292815496     
   2.10677493455574        1.38765538142852       8.339082380522296E-002
   1.52010886992545        7.75723642931046        2.38470227783166     
   8.05684264527484        2.44573980748095        1.73087579994557     
   5.55906765848567        2.33774319063984       0.153045484682576     
   6.31158278420165        8.16582877838366        1.75717810877135     
   3.73133455577285        1.49985673627633        2.44440992428430     
   1.46676005940317        6.08585808352690       9.736952805876148E-002
   2.25866198869011        3.92008416490852        1.74190761841082     
   7.84105145720548        5.66867518469789        2.41715432943046     
   6.14744116759639        5.63149775304010       0.147788849548279     
   5.50548261140041        3.93229466778406        2.41765619596770     
   4.01870681530476        6.33182434373792        1.77170588581813     
   1.52273683266745        2.27741004038638        4.00846661885320     
   1.48090155727799        7.70129003653425        5.64506994467962     
   8.03465949406899        2.41287571528193        6.33194287003609     
   6.29652314177271        1.64724001842288        3.96133384099736     
   6.28069798324403        8.12781213132544        6.41808119806886     
   3.66256766081818        1.55397277898137        5.59794722581950     
   2.27185822345702        5.54467475925609        4.02207748121395     
   2.21611011497906        3.90640716555242        6.39333867717961     
   7.84248963985761        5.62195839131563        5.74365550123645     
   5.72077487802869        6.46237764470084        4.06614405526466     
   5.54497074317327        3.82321825497591        5.60133626473266     
   4.04060022750167        6.31709768710289        6.25098540879387     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.177642489012     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.959784906436000E-002  0.227628730129040       3.542161647412866E-002
  0.369943001962006       0.420359307432371       0.222178205543863     
 -0.295639627888282      -0.464389071900074       0.174140677058417     
 -0.325936353223969      -0.115453055614459      -0.245421024136600     
  0.563785140596833       9.028528852372824E-003  0.186213420785300     
 -1.723126306485539E-002  0.568758981470092       0.478947649591308     
 -0.429283930310491      -0.136375118643697      -0.435936850244517     
 -1.152597598535174E-002 -0.238104702223951      -8.118042810966683E-002
  0.295958572320405       0.150485625520834      -6.065564833860623E-002
  5.707137664498042E-002 -0.180065050924077      -7.354175862448180E-002
  0.138344023751091      -0.419092277864582      -0.101139314361910     
 -0.137807336723469      -8.376627758515121E-002 -5.117341542229118E-002
 -0.178013100571142      -0.578751303210830       -1.15328829223648     
 -0.137065243510416       0.275508365981692       2.688955487777019E-003
  0.625689735088925       0.330782332596879      -0.612275548553772     
 -0.163630554445285       0.476611694695004      -0.579488754537266     
  0.189150319372963      -2.380390877831883E-002  0.597986323874125     
 -0.120755222115479      -0.398752044875011       0.227496451382990     
 -2.006879644431583E-002 -2.438298428298021E-002  0.172994083706562     
 -0.339017032902359      -0.412657239624439      -0.258315444944432     
 -9.390702793860672E-002  8.252771938633000E-003 -4.498818122296770E-002
 -0.139310372866769       0.165760238352823      -0.245316106493595     
  9.013622452866281E-002  0.131995121210542       0.699400528686839     
 -0.174100176424136       0.451547870107509      -2.759390336920310E-002
  1.431852924864839E-002  0.361289395228809       3.199082728078328E-002
  0.149423159320449      -9.873898899435744E-002  0.172979172548670     
  8.494941813055293E-002 -0.504614891456669       0.154308859478006     
  1.235072820686205E-002 -4.673227366597021E-002  5.592405634681215E-002
  0.266805497049704      -0.291981081858009       0.249830999367746     
  2.312398103847908E-003 -0.342326036795722       5.443691687417680E-003
 -0.315213465850469       9.732686500615197E-002  7.308983988496899E-002
 -2.360977102158361E-003  0.504450268211055       0.701891197235933     
 -5.181631341810931E-002  0.172356081935887      -0.337875035280673     
  0.811162162768237      -0.260475536970028       0.104467799371879     
 -0.224493108804453       0.229657166716535       0.152573086659618     
 -0.232908108989684       0.378010778955917      -0.428702430665874     
 -0.161651968908370       0.264957675948147      -0.120758982990873     
  0.209189831954856      -0.230764976934078       0.109914790505826     
 -1.462198599293533E-003 -4.192706882140312E-002  3.618288968269039E-002
 -0.380006148362748      -0.320969993525126       0.206663766621952     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.688919416652384       -2.26848379853999        7.49389359951699     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.79379494611663        1.38472774623467       -2.75592898833483     
**************************************************
     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
--------------------------------------------------
  2.311876325582941E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96705453555972       0.237250268418156      -4.085650925526133E-002
  5.120660592520625E-002   8.11021187457313      -9.780056159779220E-003
 -4.074563627197082E-002 -4.437901568779118E-002   7.84269981034176     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.410846038923326E-002  0.393574811696099       0.160069601409168     
   4.03395882745717       0.479817087601788       7.077265981160023E-002
  9.407297967158859E-002   4.36769574271228       7.718184725256662E-002
   7.52544403117406        8.25900619549933        3.99933513804608     
   3.95097499864568        4.52429147574879       0.108801122829999     
   3.49439194625838       9.848556455258525E-002   4.03961714302958     
   7.50602602150947        4.31786196236691        3.99022777590434     
   3.66632287122755        4.14278890689804        4.04674225489717     
   1.78694927877994        2.32842852572457        2.05463925302456     
   5.79271480979222        2.38832044164650        2.05568700962859     
   1.83482816767296        6.31497396690961        2.04080383866177     
   5.81902792371144        6.49216835681870        2.00952852803919     
   1.75443098851375        2.16059988782105        5.98201542160284     
   5.76898183027708        2.33244200127944        6.00144231751909     
   1.79729095384925        6.32386826809018        5.96975988213131     
   5.81948126829921        6.41239761098669        5.99632613935694     
   2.10787455442493        1.88415583924225       0.191618547685536     
   1.37460002529692       3.197484519418124E-002   2.39855224726155     
   7.85411569795890        2.75483777646987        1.66648196420046     
   5.40675987118211        2.63013587789001       0.160759272236851     
   6.15025920398643       0.379878232758132        1.70481402031892     
   3.74465940478009        2.08528355948585        2.45229294953515     
   1.39212741983953        6.57851140669046       0.177792530038522     
   2.11306335500660        4.44617405122876        1.74232111343325     
   7.70900379368921        6.15356081656007        2.43225428443195     
   6.08836934648593        5.94712734367075       6.954005327192092E-002
   5.35951194462852        4.38555297374040        2.43113903345614     
   3.89473753276408        6.81631529606069        1.66460730502766     
   1.50889241248827        2.69736314635699        3.98747389211114     
   1.50297836609174       0.130545904045765        5.64346727707249     
   7.77472965753448        2.67682257819109        6.31591110049604     
   6.19310227529653        2.08999105413657        3.99623835931888     
   6.09057156101280       0.377776673786777        6.37706925233823     
   3.65330569682904        1.98561133539918        5.62331743925557     
   2.28091049031093        6.13301984263452        3.98251792966860     
   2.00519143403821        4.40386549592959        6.25836934628819     
   7.71514458897618        6.16928829806268        5.60407602103741     
   5.51395067854458        6.87623732938205        4.04224381232892     
   5.44661609712175        4.32911230543001        5.64848215793679     
   3.82645585622138        6.70780550147647        6.28815419182474     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.923859487899     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.168962596988764       0.259361662056368       0.208223911835335     
  2.725836385801152E-002 -0.214808186567730       0.227397467446154     
 -0.116405060657742       0.129322577738996       7.935429283740632E-002
   1.13524734239794      -0.182248831474315      -0.171874758925661     
  7.290260762385456E-002  0.565828976815146       2.134581961043538E-002
 -9.595862535364530E-002  0.383978354050323      -0.465330684306781     
  0.258757515219933      -0.144226305931676       6.622611640001010E-002
 -0.739375602402345      -0.280276573321552      -3.034456539368714E-002
  0.589418821773117      -0.389385277682489       0.961276822120712     
 -0.204858283432854      -0.109005863717767       0.311151265566715     
 -0.231455648396499       0.381160180847903       0.710830946859669     
 -0.316145315168688      -0.562644538735503       0.226291820569921     
 -0.261285572607351       0.783623209437894      -0.326230872847089     
 -8.038658087332627E-002  0.179902842033393      -0.178962186834788     
  4.077935297469886E-003 -0.195384140677785       4.466933339898836E-002
 -0.821655718621156       2.006861584542766E-002 -7.765874321210776E-002
 -0.144089234445010       0.187831929636604      -0.810659457131223     
  9.734852008200487E-002  0.861396877346415       0.149429356762152     
 -0.337474031244414       0.270163121714169       1.663296721700959E-002
 -0.135105940867296       2.405743333052880E-003 -0.263123739284096     
 -0.226763148901043       0.193440849486507       7.154131035014465E-002
 -0.358989367380430      -0.377074805973755      -0.172122952403587     
  0.112817826513478      -0.282273186947297      -0.872130549592448     
  0.279636317948158      -0.358884301234015      -0.440464354552880     
 -0.334210246408462      -0.206840029159365      -0.173683897667205     
 -0.190642288837407       0.159101004472172      -3.702889145011946E-002
  0.681579899518506       9.402291889291504E-002 -0.358015417779547     
  0.268871693535934      -0.311020128528009       6.100979697284773E-002
 -7.460219285904685E-002 -0.104743416046069       0.137837296480468     
 -0.380974228894615      -0.187906636050807       0.247248143673975     
  0.700394402509196       9.989946753418580E-002 -2.229092039926094E-002
 -0.345606602404386       0.553544479780196      -0.241978198673686     
 -0.304744621664035       0.343126618526935      -0.245984060112861     
  0.447795250747805       3.791901409429461E-002  0.439788021977963     
 -0.112026068183715      -0.407483048182829      -6.335837298805293E-003
  0.397418712102951      -0.214484997907362       0.452928462708529     
  8.273039013193906E-002 -2.782675803645444E-002  6.362070057938463E-002
  0.175158421308525      -0.252382546107567       1.463109739628059E-002
  0.203907738569625      -0.582000037187206       0.131265376758156     
  0.439869916699067      -0.155723412198631       0.254463571388424     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.62898140461232       -4.34882020340666        3.44129649138485     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.31935995477262        8.20511061819980        2.82628087118022     
**************************************************
     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
--------------------------------------------------
  2.311876325582941E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97117811352360       0.237902751900154      -3.698288136222627E-002
  5.122405794608194E-002   8.10871933441497      -1.498705979905754E-002
 -4.074992548809051E-002 -4.438368738294540E-002   7.84352539653306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.408900667054532E-003  0.386056176178017       0.162871397682029     
   4.03203961276195       0.476155724517495       7.670793244707425E-002
  8.932501642642858E-002   4.36790349399607       8.224058077620969E-002
   7.52852068302679        8.25734442653861        3.99964973411648     
   3.95159327084277        4.53046291040265       0.110410316027659     
   3.49554096698988       0.102302604622558        4.03868440168976     
   7.50859234396914        4.31405533408762        3.99522648450483     
   3.67154115549290        4.14311759550604        4.04497077204526     
   1.77473256099986        2.33255580236963        2.07743866880487     
   5.78194864502715        2.38948005046640        2.05702463497087     
   1.83006916846007        6.32002201514115        2.03193599887890     
   5.82000978822139        6.49373961359193        2.00481819021398     
   1.75695279503198        2.16454010719323        5.97396401122548     
   5.77868243762032        2.33792827461393        6.00431374934482     
   1.80644058594232        6.32716087067080        5.96942292782885     
   5.82008917059909        6.41251870015927        5.98872827179654     
   2.11962694976097        1.89780085918835       0.195206869431517     
   1.43110171067153        8.13339768215134        2.38748400299147     
   7.87265246517909        2.75191455544572        1.67696249236896     
   5.40943229828906        2.62812052227439       0.164878234310612     
   6.16670381563324       0.377333434763151        1.69926006832310     
   3.74007809365948        2.10142922334452        2.43947471217747     
   1.39058901075596        6.58012657597864       0.152706150105385     
   2.11491438365829        4.44182493397297        1.73376031487840     
   7.71183210026369        6.13845257003743        2.43359430240302     
   6.07711529165947        5.95277860391708       6.365176639269703E-002
   5.36840622114775        4.39340339610211        2.43599139045256     
   3.90920049947042        6.79884857826755        1.66866081930953     
   1.52571983487270        2.69945235052762        3.99180987303767     
   1.49267878939973       0.124118160300315        5.65607910251299     
   7.79119871022155        2.66928913550016        6.32144754445352     
   6.18236350804941        2.07846652941946        4.01418644800198     
   6.08760054118840       0.391631376492303        6.36837617775192     
   3.67229149467162        1.99988723186946        5.62088061725543     
   2.27032709061348        6.13534537126601        3.97923770413133     
   2.00366959317528        4.40149489010144        6.26328641997086     
   7.74154672241208        6.17703909011119        5.60762500056998     
   5.52779737775860        6.89013816191499        4.04274830166779     
   5.45442230150231        4.32107968638473        5.64766394151528     
   3.80443068765048        6.72491084290518        6.29999425577376     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.949846531090     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.564727144834642E-002  0.404916169357556       7.460496419459642E-002
 -2.412897259695418E-002 -4.376064845806698E-002  0.203232885367521     
 -2.209410133510888E-002  0.114687851235475       3.481652966388590E-002
   1.17157340252702      -0.188111783220034      -0.109055102868044     
 -1.727589142632158E-002  0.422735340602472       2.747768528568001E-002
 -0.102830502578421       0.391968595211376      -0.396297469523780     
  0.280058121434429      -7.204697254719393E-002  5.685906098220566E-002
 -0.780106926560696      -0.264355940732373      -3.748834741813398E-002
  0.927839049720909      -0.458324082702310       0.419698476531762     
 -5.242359413162823E-002 -0.132786486120113       0.402678440181048     
 -0.161422578647698       8.538789040996118E-002  0.691722692934442     
 -0.173909446312284      -0.626341543675292       0.288956302161422     
 -9.322035740053132E-002  0.717979908125429      -6.600641575939434E-002
 -0.144284641086079       8.327952786716387E-002 -0.108348785378222     
 -0.152647883832214      -0.295396310901377       4.236295127450592E-003
 -0.692155142889527       7.078437335305941E-002  7.867882626228529E-003
 -0.228163663174375       0.114425661308848      -0.748793471828912     
  7.924145201222756E-002   1.01889748158385       0.118701729248962     
 -0.542455032529778       0.309624764536300       4.953652431214908E-002
 -9.306992196263557E-002  5.828757060397298E-002 -0.357834156268760     
 -0.346217858417760       0.193766460364948       0.148201249668552     
 -0.418701883270869      -0.479952973376064      -1.268277918233513E-002
  0.141016572012703      -0.309638786390934      -0.545684141000378     
  0.230379429780738      -0.194699894178980      -0.396722373870766     
 -0.371164518054210      -0.151748721347828      -0.240948721544621     
 -9.770625221627462E-002  0.145076420232959      -9.994993407340293E-002
  0.693925753890732       4.471576900321905E-002 -0.355025637143029     
  0.132313045470236      -0.191278417485406       4.052078890293951E-002
 -0.205063771897489      -8.752041181098134E-002  0.227381299707340     
 -0.282559306045098      -4.561262594086783E-002  0.140745479249596     
  0.510979430125615       0.154014773065807      -4.600340778929714E-002
 -0.292782393937608       0.632019156048986      -0.414047096674521     
 -0.273800196929288       0.338217234552334      -0.156711210863004     
  0.267035827583163      -3.352131006284000E-002  0.421361386652126     
  9.363734312356599E-003 -0.414326385089043       1.653393871668868E-003
  0.443732812956475      -0.129735365618750       0.411591563827048     
 -0.130563255040665      -7.028471239996212E-002  3.205090197708047E-002
  5.199563169056088E-002 -0.323797173178968       5.422463795281422E-002
  0.231903016655727      -0.530217418648467       0.125655556185360     
  0.560965374196169      -0.261458450962683       0.101974332654222     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.61317623317671       -6.45210182253750        3.14308743050652     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.71337560076750        8.96652688056406        2.16094123334147     
**************************************************
     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
--------------------------------------------------
  2.311876325582941E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98396361733684       0.236814368962848      -2.507358869108788E-002
  5.127615382928329E-002   8.10665208623584      -2.761099779707742E-002
 -4.075144632541382E-002 -4.438534383673495E-002   7.84381812654481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97185130925884       0.605689249449686       0.145933329456510     
   4.02468252785047       0.463177669231437       9.720725158003113E-002
  7.769425166528886E-002   4.37234002024240       9.784517681059868E-002
   7.54764633267752        8.24913755307292        4.00050114293859     
   3.95220887492590        4.55226459028437       0.116191126790876     
   3.49685035237188       0.117179053434191        4.03484956012479     
   7.51830439202740        4.30061360870192        4.01320011750928     
   3.67870907771074        4.14107414528678        4.03993564785232     
   1.75992497056308        2.32979615808918        2.14591610064565     
   5.74559643793444        2.38527424684269        2.07078890396854     
   1.81708637709910        6.33331798532242        2.02282389699268     
   5.81829165075505        6.47880807707342        2.00491706850399     
   1.76839336589737        2.19403863633929        5.95371369650744     
   5.80764265443421        2.35290890020746        6.00804282036313     
   1.83042069957245        6.32871101889605        5.97191894471841     
   5.80074248703682        6.41905524536826        5.96962908337153     
   2.12543002197920        1.94296338842522       0.157325879369698     
   1.39915201851650       9.983379706707650E-002   2.43359207546346     
   7.86811677032872        2.76009193698309        1.72111781144885     
   5.40995731730324        2.63597673828923       0.136642369837535     
   6.16860887232957       0.388633807252685        1.69532627887316     
   3.69968339582260        2.10638045074442        2.41168093634128     
   1.40451381318148        6.55829755938305       6.170531352568523E-002
   2.14209703299366        4.42741463976033        1.68487643605020     
   7.68591220514388        6.09200052273292        2.41429244801198     
   6.03702330262415        5.98368045125970       5.405606193639321E-002
   5.45071830970796        4.40132862527759        2.42708946156654     
   3.94857703775529        6.74349658225548        1.68472855916560     
   1.55426021098220        2.69315923930526        4.01878874523774     
   1.44534893862044       0.113110196130230        5.69463774933494     
   7.86838434741573        2.66633530713280        6.32870402682743     
   6.12911636688057        2.09565704872679        4.04709219996964     
   6.06410050603910       0.438910007285763        6.33542611362216     
   3.75041045082482        2.03646165084370        5.64000617603245     
   2.24875582081252        6.11386828178845        3.97513905797855     
   2.03864152097203        4.39548151444156        6.32466534790052     
   7.81131527350820        6.19221313282484        5.62602336728675     
   5.55764774066920        6.90425453162495        4.03882318051158     
   5.50354477804196        4.28013908511460        5.64989020207298     
   3.77516739112647        6.74874816344700        6.32806506948049     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.069360717156     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.142128215284748       0.780894093141537      -0.301576524537013     
 -8.050786835033952E-002  0.514461109708310       9.814653127495866E-002
  4.679229534350361E-002 -9.567079094732689E-002 -1.421836537907823E-002
  0.912069014520217       7.956389935870727E-002  8.159164149955048E-002
 -4.192316149107623E-002 -9.611238162116764E-003 -7.496117052345078E-002
 -1.069986786763784E-002  0.448051275329362      -0.131470260945044     
  0.163826709747804       1.742547457085279E-002 -5.975226944120966E-002
 -0.364569121552092      -0.317222800355843      -3.126427486559449E-002
  0.708007635425483      -0.548143427748227       -1.28714423978139     
  0.395588728947111       3.925037620958475E-002  0.131266299666569     
 -1.500824796139879E-002 -0.170978781567363       0.340155506721114     
  9.027069512323113E-002 -0.650298821404837       0.273839895150071     
  0.551274218162952       0.375772832440971       0.721669318125438     
 -0.320795817006402      -6.827068451237688E-002  7.203622863772358E-002
 -0.553072824223566      -0.452273468704022      -0.128281757070494     
 -9.254242914160095E-002  6.899726956505898E-003  0.275716042427614     
 -0.297409193731718      -0.214015652671100      -0.238168209780962     
  0.107753861128617       0.266825545790688      -0.134400993723776     
 -0.165938816205268       0.291627177820185       0.134609481136740     
  4.390695495232937E-002 -7.110738936966489E-003 -8.021219157308689E-002
 -0.427438937476384       8.326693137835249E-002  0.287796810533120     
 -0.198874681674870      -0.516893567616821       0.352019622731017     
  0.110240243287862       2.835971331759587E-002  0.593278227682062     
 -0.102378288130691       0.150283288881893       0.121602519883840     
 -2.772585314748715E-002  0.209767807393967      -0.258053201334798     
  0.222432738454032       0.170655257087872      -0.185878320900205     
  9.559032523750056E-002 -0.181073467952917      -6.523718216345843E-002
 -0.262272605814441       0.208445142966372       3.551055181490177E-002
 -0.279432589469293       0.131080683275157       0.475578365033615     
  9.328325717481797E-002  7.616779535079909E-002 -0.204782709059576     
 -0.326031456089853       0.218426839905662      -9.175197686989327E-002
  0.118390310678092       0.287373865825078      -0.561223823883404     
  4.031759745122600E-002 -7.083436368824776E-003  0.136929343986623     
 -0.612051387749125      -0.246173757055387       6.420774543809459E-002
  0.114551032411411      -0.207069355784850       0.248331004869618     
  0.421343907440537       0.129893826139439      -0.124820883131159     
 -0.452640460853618      -0.111474000778847      -0.115601845733136     
 -0.237391559998533      -0.386004947745368       1.462545404911164E-002
  0.117740306796315       8.349269421489973E-002 -3.667537255283203E-002
  0.389282164110806      -0.422755091059981      -0.349308304954253     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.55386762799707       -16.9692976721234       -2.08475334513917     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.87192078609062        9.74317679783714       0.660210167106056     
**************************************************
     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
--------------------------------------------------
  2.311876325582941E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98760913516101       0.235437252628962      -2.003399695847948E-002
  5.128431186081410E-002   8.10570967339592      -3.034420090928926E-002
 -4.075011214237877E-002 -4.438389068162107E-002   7.84356132365836     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96951170263712       0.601489485034624       0.151718183902981     
   4.02153830866619       0.459078754571532       0.104440341535305     
  7.462704284010797E-002   4.37396821675887       0.102994254340089     
   7.55629585858211        8.24472454154266        4.00357935036260     
   3.95179291590041        4.55854579330215       0.118746885736259     
   3.49699351850966       0.122268141291484        4.03397300422117     
   7.52144802471488        4.29495499115748        4.02099269088597     
   3.67881553345324        4.13834070763255        4.03907293077135     
   1.76080182773478        2.32392802823491        2.15813635572131     
   5.73670684662992        2.38166520883327        2.07774251725823     
   1.81315555635541        6.33504796565541        2.02426157271285     
   5.81789259257475        6.46739596747442        2.01134919178341     
   1.77535509401524        2.20766019584617        5.95333447268281     
   5.81383020694886        2.35726208991830        6.00966065266018     
   1.83473900665133        6.32516252612267        5.97408322392785     
   5.79198524128550        6.42166337582022        5.96587757744869     
   2.11333779047223        1.95172774418534       0.139798912063773     
   1.40788975554188       0.140569811079429        2.44533197182767     
   7.85263886262083        2.76558294296743        1.73910377456087     
   5.40886300772977        2.63958875370190       0.122839497426059     
   6.15236871597646       0.394782933902741        1.70124601459569     
   3.68434394923674        2.09200010249041        2.41044344838672     
   1.41244943465416        6.54818803547276       4.718049179613444E-002
   2.14667474593926        4.42855717378423        1.67216324724867     
   7.67327785662607        6.08286729523622        2.40047314138572     
   6.03000909253289        5.99529521532223       5.179704258190857E-002
   5.48444086020513        4.39677339334021        2.41757730940616     
   3.95352295415722        6.73038233400995        1.69280986123467     
   1.55455424389514        2.69064887113605        4.03652694444507     
   1.43076514595297       0.115198819565580        5.69797898227547     
   7.89014893938378        2.67152700254714        6.33002155704515     
   6.11080994028513        2.11239227914906        4.04639965718779     
   6.05676956781591       0.451067375184343        6.33002878454487     
   3.76765948611504        2.04078657869890        5.65229091593255     
   2.24666830976365        6.09957412937373        3.97991453392787     
   2.06435492387022        4.39620068866261        6.34749349985509     
   7.82169150827949        6.19232901088597        5.63197303356883     
   5.55566551851086        6.89634653635996        4.03465020810888     
   5.52209988516639        4.26898802412099        5.64896366012790     
   3.77931514465629        6.74206358797381        6.33132160716220     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.063653569101     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.119274951051384       0.847005838990523      -0.365855440144568     
 -5.480670430908606E-002  0.621076944072673       5.036175537103628E-002
  4.639244096369382E-004 -0.166467555884194      -1.528544021532674E-002
  0.737614813658706       0.195522349443741       0.127119197921756     
  5.083824437810201E-002 -8.224168302107671E-002 -0.123439475342035     
  2.604252051685906E-002  0.439057920958390      -5.151686868316039E-002
  0.105552425206084      -3.060374688410490E-003 -0.111098536155336     
 -0.182022743206395      -0.332522371864412       8.012678318360300E-003
  0.348633488924793      -0.474093991305515       -1.48256731658827     
  0.482401063643096       0.124352851253798      -4.845984352819852E-002
  2.614181052008261E-002 -9.104935010463311E-002  0.295346574465960     
  3.233888405017800E-002 -0.573248721021205       0.168755797390394     
  0.645759780869131       0.231224466485232       0.885808737534802     
 -0.342321637097899      -8.404667124483273E-002  7.694116460097800E-002
 -0.581157142206579      -0.404652061071150      -0.167744033029667     
  5.635313968660199E-002 -4.869136780279060E-002  0.331501563378756     
 -0.234016205714237      -0.305111141800584      -8.027133096465139E-002
  8.382722861346145E-002 -0.142274193558056      -0.196253578430396     
  0.148301937241382       0.242779053519016       0.130011915686073     
  5.455621471769660E-002 -5.500157139465985E-002  0.120909048107988     
 -0.339057950557064       4.568649448153488E-002  0.264172622120579     
 -4.957268937606072E-002 -0.426432796889281       0.365903342262709     
  5.781199394160746E-002  0.195080053814019       0.786446275402182     
 -0.184693617152831       8.934427584760776E-002  0.298975755633259     
  0.231729827320064       0.327334202692208      -0.182898555005616     
  0.284317176073387       0.177748579366353      -0.152722052760048     
 -0.181326785101470      -0.235356285243961       4.106304769449409E-002
 -0.363703688111011       0.267819201059178       3.000969314482423E-002
 -0.206095100877581       0.207056194710396       0.343153057236092     
  0.191436967014162      -1.579807599160146E-002 -0.233749608301599     
 -0.548215849574086       0.226430949956854      -8.994251912413574E-002
  0.256401203332733       8.108371481120871E-002 -0.464260271696726     
  0.151531468570895      -0.142540914591954       0.177246291989897     
 -0.821678950421340      -0.271813563437268      -6.698587332650723E-002
  7.361961977766647E-002 -0.105377248126952       0.237799707289704     
  0.311877941983804       0.165001948729169      -0.311623383100499     
 -0.455456096922908      -0.103362891019438      -0.147579863595044     
 -0.206244154002025      -0.342209704712725       2.417566126057763E-002
  3.168278898107088E-002  0.277719483769525      -8.263408181425420E-002
  0.259290828855177      -0.372952686809368      -0.398686172915980     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.19458758582495       -19.6020093481544       -3.18269746939243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.39450475403100        9.86437504433027       0.753169033051407     
**************************************************
     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
--------------------------------------------------
  2.311876325582941E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99045960690572       0.233980812956056      -1.500008917759205E-002
  5.129035844215295E-002   8.10433167480770      -3.320067938668633E-002
 -4.074824034262703E-002 -4.438185196930780E-002   7.84320104057297     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96602978378763       0.598353306886982       0.156136796961350     
   4.01782374938087       0.455273860512418       0.111369196287772     
  7.197067646071825E-002   4.37487166640604       0.107587773519732     
   7.56491238299448        8.23948714269840        4.00695777945448     
   3.95056358609105        4.56435166112455       0.120303793162717     
   3.49615995486863       0.127704671038595        4.03346371085185     
   7.52377856061816        4.28952200136698        4.02840749005608     
   3.67792855758494        4.13522894690275        4.03813793531189     
   1.76316253894994        2.31593363568284        2.16224766666208     
   5.72978470754981        2.37824353281948        2.08367136278490     
   1.80901743566653        6.33609922122332        2.02684370480313     
   5.81675024980309        6.45446229240980        2.01923858137684     
   1.78486409637922        2.22292726093047        5.95736586355210     
   5.81775337790612        2.36063974844009        6.01123442305588     
   1.83625841667361        6.31995687735882        5.97498631987885     
   5.78305919306606        6.42361467449396        5.96360338013198     
   2.09597615888158        1.95443244750397       0.124506788797661     
   1.41673189035155       0.176516734502894        2.45322992805718     
   7.83690049503442        2.77327727424048        1.76024130803336     
   5.40913278024418        2.64276387652846       0.107513669074124     
   6.12844002813558       0.401840184854770        1.71102992516265     
   3.66880455555589        2.07197791467995        2.41249635790799     
   1.42008255748481        6.53930826182632       4.730606676945455E-002
   2.14853885011371        4.43157741511385        1.66686677172428     
   7.66391122566136        6.08092294946680        2.38386011431079     
   6.02734775508545        6.00861574394011       4.883663673256011E-002
   5.51497339107110        4.38748041348894        2.40795285057001     
   3.95153759732088        6.71979140564654        1.70085620490882     
   1.55257045239403        2.68992366424881        4.05779435613615     
   1.41747065500915       0.118682009423544        5.69563405282503     
   7.90478297796356        2.67871167007596        6.33051335456903     
   6.09540627075877        2.13102084666250        4.04052012626074     
   6.05089950731824       0.459457518475564        6.32799840775102     
   3.77457498596857        2.04154985865251        5.66325543329403     
   2.24627891195376        6.08360180232290        3.98696987715824     
   2.09284618085797        4.39858870450904        6.36661193116365     
   7.82350011921907        6.18881654475668        5.63616983253260     
   5.54759765409720        6.88426655808392        4.03060437286196     
   5.54189589232261        4.26068023660717        5.64686497877079     
   3.78772294538249        6.72716928173545        6.32936087001947     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.057170575514     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.982852236900632E-002  0.852888850395513      -0.393504113434081     
 -2.557704147830593E-002  0.633780491008536      -5.764690934821712E-003
 -5.693580097923915E-002 -0.193964175796849      -2.196335766792938E-002
  0.569312294170487       0.283261199624767       0.152509085020713     
  0.165074891999121      -9.425194329032968E-002 -0.145149380578265     
  4.828451930603449E-002  0.383201909329415       2.523189876853347E-002
  8.655371489079698E-002 -2.211359100718527E-002 -0.153477162958388     
 -4.034500351065817E-002 -0.320582010135524       5.208024737433732E-002
 -1.773527984028823E-002 -0.333941990087283       -1.43006988332594     
  0.543955784973394       0.193417724494174      -0.214042351385299     
  7.935517573875973E-002 -3.983533157986575E-002  0.297320964959210     
 -8.766193868711675E-002 -0.459116087451612       4.398603917548945E-002
  0.599174010149654       8.748984022880464E-002  0.959146898136340     
 -0.345311916652221      -8.951195570448851E-002  2.960484632975298E-002
 -0.576908934566141      -0.321698829786657      -0.166617281638610     
  0.185128909291737      -0.105644216583810       0.342868525525881     
 -0.149512420765595      -0.363074749548457       5.265033682839312E-002
  2.352690930991054E-002 -0.466628074613878      -0.213115080562438     
  0.433451254623380       0.169820756280386       7.589836205005231E-002
  3.546970276394553E-002 -9.508193974229892E-002  0.350104427682335     
 -0.214023879978628       1.924753122702921E-002  0.206892926139165     
  0.118073278381352      -0.309525010684843       0.323686874651968     
 -2.205379286099065E-003  0.344323907838062       0.802932676125285     
 -0.226849393868045      -4.198404199515547E-002  0.414644116268681     
  0.446588507166056       0.405405306714415      -6.552582603907245E-002
  0.307358372891383       0.169667984345031      -0.101572197371616     
 -0.431305517095780      -0.243213193175813       0.109307817996311     
 -0.382535161121976       0.286751114180770       1.685788959521973E-002
 -0.107738078649030       0.251973095340868       9.918834510434377E-002
  0.266379531888810      -0.143341280875066      -0.213727334073111     
 -0.672834126501221       0.226185106947271      -7.569963695239740E-002
  0.348154606824131      -0.126728859433128      -0.298664892185834     
  0.234529937331868      -0.245703454936055       0.181570122620262     
 -0.895645017384748      -0.276874739915147      -0.161733788085862     
  8.316754799313595E-003 -8.215745585447375E-004  0.149338666203885     
  0.167482640382268       0.166273904291612      -0.453710361566435     
 -0.444769196914065      -7.416685317736635E-002 -0.156706306598581     
 -0.123365967774671      -0.290343197507916       5.609443448622840E-002
 -8.268556940625686E-002  0.419478047202620      -0.107637001031273     
  0.155961691418071      -0.258732364269010      -0.368327256669012     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.55827150250652       -21.1762682575726       -3.77933564369381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.81940321098675        10.2968663297966       0.890900651635187     
**************************************************
     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
--------------------------------------------------
  2.251171864863483E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01377778948067       0.230733095525584       3.415136233636151E-002
  5.110881925562566E-002   8.07638386324480      -3.218220670046731E-002
 -4.065378660731204E-002 -4.427897558350401E-002   7.82502063257206     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.93231011461777       0.617461363826553       0.179692532429717     
   3.98347117775092       0.453934471473729       0.160162305197738     
  4.675916507766845E-002   4.38452690211877       0.155684275800658     
   7.64417285549064        8.20366121199263        4.05809420777305     
   3.96467910902629        4.60729367465336       0.127312120072643     
   3.49622360378460       0.166125742269116        4.04145488402448     
   7.56243337595318        4.24673190653702        4.08483259756792     
   3.66547831248697        4.09529210056626        4.03813943700344     
   1.74940349875719        2.24658573067919        2.08274359685919     
   5.75390185584920        2.36788015332870        2.08705715052781     
   1.79510333945552        6.31126845470153        2.11594047786023     
   5.78873392022735        6.35233402699217        2.09051575548227     
   1.82004720416039        2.33452637373231        6.07315665579156     
   5.79049619347850        2.37411955222929        6.00873318231018     
   1.78525598648992        6.26921864910300        5.96188432838603     
   5.77727332459780        6.41498329685789        5.97454230130457     
   1.97116117122312        1.80825395602128       0.141789874431655     
   1.40644093437778       0.116040929204291        2.44320578315786     
   7.93125435986988        2.81718880176401        1.85067488472535     
   5.38974112851884        2.63879433892649       0.157895634387624     
   5.95897312145712       0.521044053292799        1.80284386869663     
   3.65215295378301        1.92849025392089        2.43448878215701     
   1.43432687716234        6.61576514561871       0.185541103144529     
   2.10581579153823        4.38459331492912        1.80954527991911     
   7.77964610132944        6.23039817990837        2.36889963031877     
   6.12617896981802        6.10273888778447       0.117498033280727     
   5.46421813968161        4.23095377495561        2.38745860274449     
   3.83941118541419        6.69008624955564        1.74486409773570     
   1.56609379484474        2.74672330488315        4.10036118067485     
   1.41356813820696       3.752526480736497E-002   5.61316231735555     
   7.87709194330818        2.83062508787282        6.34996708694500     
   6.15007290541144        2.11484803673334        4.05512132949922     
   6.10627567244642       0.446303670521557        6.34425935489332     
   3.63051936567743        1.92869462627683        5.69344448903880     
   2.20534445358290        6.03403048110615        4.00644657751524     
   2.23696099026900        4.41790202488859        6.31714232638821     
   7.68197031258528        6.13962953944569        5.66044073534251     
   5.51472997278625        6.72710208106864        4.02755674675503     
   5.50485714831266        4.29120936586571        5.61823089536290     
   3.88883067910331        6.63332564017343        6.28732677294358     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.055994263443     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.288803735471104      -4.566409397485795E-002 -2.085941636401486E-002
  0.259200973612145      -4.575096557681446E-003 -0.111239738812131     
 -0.172148220040456       0.496220890605222      -1.489224848359432E-002
 -0.294039141100738       7.426579687195881E-002 -3.535488682977938E-003
  0.350126801400930       0.221271523027658       0.192791262544075     
  0.156355920758463      -0.449369665727700       0.166426487356280     
  3.826152264754740E-002  0.139351457004499      -0.114523823039248     
 -0.272586968456634       8.653305384801639E-002 -7.490140496929736E-002
  0.733681710267086       0.230001098662262       0.832261549233104     
  3.947564657801820E-002  1.293218807025352E-002  0.246827747446549     
  9.200169397649773E-002 -0.349906828293609      -0.409868693338635     
  0.167556329176850       0.592390952500453      -3.912858719867090E-002
  -1.05745522632835      -0.490234760106878      -0.794729647152077     
 -0.139971176012761      -0.229711589714900       0.147199417355539     
  0.119297861148422       0.240660849626289       0.178831384449644     
  0.226582493188336      -0.257510888955902       0.204185877912595     
  0.244447256059865       0.164660941818186      -6.759508859930419E-002
  1.786018697105066E-002  0.479743087249942       0.202445637193230     
 -0.669236097924837      -0.111922823088140      -0.317282116713522     
 -0.107617088703658       0.115143582261538      -0.417785021297171     
  0.682075122715146      -0.660684324070731      -0.351902802480934     
 -0.341637368927980       0.287084001293896      -0.207522378054859     
  0.105165763085895      -0.472428593498182      -0.604828819951748     
  0.178726210224942       8.132153979411409E-002 -0.583467133493809     
 -0.318660052686252      -0.422980040047271       0.394718893910381     
 -0.278990204302766      -0.300847863447300       0.191804885874781     
  1.123097860756866E-002  0.591847815967417       9.752772414749462E-002
 -5.955209004683254E-003 -0.206138003274157      -9.203323443572754E-002
 -6.552135724251554E-002 -0.360078128700375      -0.119585302452407     
 -0.110071436760279       0.532221254046929       0.264223704601764     
  0.421112532115952      -1.895191599768720E-002  0.133403903888055     
  0.145562111322549      -1.758558355105850E-002  0.104678937805153     
 -2.967008970393283E-002  0.213700122602164      -1.501511660848594E-003
  0.579325552366460       0.112873107421513       0.197279000126102     
 -1.530694845536510E-002 -3.194437679245330E-003 -8.998382742711638E-003
 -0.536582465440965      -0.313088071699364       0.270069322125684     
  0.472500031037829      -0.156835957653891      -2.215942746810011E-002
  6.829357299848182E-002  0.236765863839879      -0.163509717686945     
 -0.196965805010262      -0.360560970823946       0.370361846793171     
 -0.188484477561281       0.313809184743650       0.339251988224093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.14046640867575      -0.629323690990875        1.60673176729506     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.21619102236163        9.88134151120722        2.93882946678253     
**************************************************
     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
--------------------------------------------------
  2.251171864863483E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01640033388706       0.232510013206095       4.206507463891998E-002
  5.106799729301380E-002   8.07286490830412      -2.857233572497555E-002
 -4.063850546553785E-002 -4.426233178818050E-002   7.82207932600139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92622009984593       0.624115551501871       0.183713991880075     
   3.97946704160529       0.456559403883891       0.165757230468901     
  4.226675474667341E-002   4.38814204912002       0.163182718735200     
   7.65297462011214        8.20388158088102        4.06940197187580     
   3.96989673226808        4.61589983352647       0.131494832473293     
   3.49760984291734       0.168644035555173        4.04411647868453     
   7.56834734847918        4.24398118941641        4.09243160070891     
   3.66151811437577        4.09038162763994        4.04068918980311     
   1.75052063221839        2.24363305927355        2.07976781129547     
   5.76248654321272        2.36654106554614        2.08802713352555     
   1.79649816147068        6.30330397780450        2.12871980699634     
   5.78407788046901        6.35015674940023        2.09936399859769     
   1.80332035427130        2.34384805293027        6.08237390177066     
   5.78080502735997        2.37483747076131        6.01117078544120     
   1.77699219112165        6.26834875307491        5.96313488513759     
   5.78391040650028        6.41115178082258        5.98324819628278     
   1.97105228594334        1.78863693536640       0.157285788026318     
   1.39501841592179       9.640727850045250E-002   2.44779546911043     
   7.93912472665734        2.81748673725804        1.84114935824573     
   5.38297272804098        2.64352963820937       0.165919804557841     
   5.97054757997357       0.526323593636566        1.80620714487824     
   3.63953881946108        1.92921293435664        2.42522000815991     
   1.43277565675171        6.62121249998106       0.174476089910526     
   2.11029118871147        4.37210188366704        1.81641331702863     
   7.78560322061842        6.24408129579788        2.40400162096980     
   6.13412066403136        6.10477063807660       0.147283769893062     
   5.43309360645591        4.23058647856984        2.39503138814475     
   3.82992491967248        6.67444245422893        1.74281578904195     
   1.57707346881055        2.74289785500289        4.08717201341533     
   1.41864559285861       3.111035649047127E-002   5.61063503080942     
   7.88805906546751        2.86021250910136        6.35972697924044     
   6.17071861482121        2.09777455156496        4.07356745541913     
   6.11760809499097       0.448158029260525        6.34457832334434     
   3.63472180154830        1.91200190893614        5.70231011295552     
   2.19275953671432        6.03384846605972        4.00715958909113     
   2.22162606128827        4.40979014035422        6.30849319032173     
   7.66520390139395        6.13103283738951        5.66541974234680     
   5.51949624253257        6.71503719475046        4.02630896378804     
   5.47367215716264        4.28454332849907        5.63025363115222     
   3.90085614207090        6.64987716174338        6.29733528228523     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.052489212649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.215697947536918      -0.130534950911409       4.855598212401260E-002
  0.245343352634110      -1.161767026616874E-002 -0.165777028986092     
 -7.796120935431979E-002  0.583197629721191      -7.872591216004837E-003
 -0.324209401983908      -3.450001347546557E-002 -2.298516400370852E-002
  0.217129705684570       0.176684167926495       0.161374151243902     
  0.131269035880471      -0.463330562639459       0.204963693596819     
  2.365783192391215E-002  0.183997588167725      -9.831279049144379E-002
 -0.347635444563515       0.115252446568529      -9.443774724610508E-002
  0.709808599584628       0.219459577027259       0.842107735707238     
 -7.328785965841825E-002  0.130102492853029       0.350109989921706     
 -7.308362184894341E-003 -0.361251310613862      -0.664184632941737     
  0.251434069638310       0.604431245407064       7.875232091953649E-002
 -0.543001012418704      -0.623291472165554      -0.863119932988331     
 -0.128295426166414      -0.299183734200999       0.220188983116620     
  0.190042863916397       0.130526074207087       0.210315703029610     
  4.611911336249415E-002 -0.180937014744035       0.176296183258661     
  0.168839953270113       0.235508659302705      -0.246154528907745     
  0.137201586686794       0.647112764454176       0.177289219991755     
 -0.814018866468229      -8.475578743140745E-002 -0.217348119797638     
 -3.408445035804998E-002  8.758957331553344E-002 -0.484039866973044     
  0.605399807118505      -0.689503694300052      -0.343180137550447     
 -0.130740246496034       0.164199527734020      -0.115180830879036     
  9.600430928532169E-002 -0.564030259208608      -0.450612838001813     
  0.115757370277451       0.250575948330632      -0.617000041610436     
 -0.331345038094000      -0.580949965902414       0.255932412152455     
 -0.291614387028251      -0.311046866205562       2.309418492769605E-002
  0.223987203963715       0.454926983723825       6.538576530809508E-002
  1.585490067402912E-002 -0.139853703200362      -3.446738044351862E-002
 -0.220188444329911      -0.392826210888547      -1.663798269983140E-002
 -0.176116210183389       0.705107235471719       0.251364525452583     
  0.234408280227065      -0.117943566413398       8.640751583743003E-002
  4.580671113225014E-002  0.192054441464750      -6.615586429067395E-002
 -3.885273469748787E-002  0.226269999690762       3.034230591260449E-002
  0.320161510740478       0.206348874310638       0.224543654302654     
  7.213420699359205E-002 -6.105563544234387E-002  0.174003538691205     
 -0.415215783035074      -0.238059145193609       0.368628030536925     
  0.591229991634888      -0.206725160280887      -1.112736715430068E-002
 -3.061327229925040E-002  0.282468957304576      -9.977106727008209E-002
 -4.062612484690081E-002 -0.303896938792587       0.374299185855476     
 -0.192637493397424       0.206480091242423       0.296355988041591     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.76683070552046        3.03413468711434        3.73388819531620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.20377819433781        9.44283439824727        2.57975375443231     
**************************************************
     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
--------------------------------------------------
  2.251171864863483E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01902204666487       0.234616962974910       5.031123074309983E-002
  5.103040377939553E-002   8.06954524946580      -2.534453691180919E-002
 -4.062563044442022E-002 -4.424830867266513E-002   7.81960114833822     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.91984241890179       0.630393192590027       0.187626698193749     
   3.97553631606489       0.459131510635497       0.171318454041879     
  3.814901005279968E-002   4.39288648010375       0.170695654026237     
   7.66123251249512        8.20486572613765        4.08163455959814     
   3.97612002097353        4.62552644718903       0.135825783070250     
   3.49937373434425       0.170842604792555        4.04735010632418     
   7.57420850930906        4.24194821954891        4.10001897701366     
   3.65682912000745        4.08560904047932        4.04339994816030     
   1.75554855677895        2.24249531037496        2.08051149365452     
   5.77180056927910        2.36538319429314        2.09130110219501     
   1.79780792744633        6.29367826291389        2.13803013971111     
   5.78056466018314        6.35093119583809        2.10901623655568     
   1.78377130727234        2.35053190656834        6.08739792446531     
   5.77072503029111        2.37443985079540        6.01561300659439     
   1.76883893246789        6.26725827154536        5.96655104929503     
   5.79047730938338        6.40794052056731        5.99246125179565     
   1.97418554726054        1.77371611601628       0.167803133077706     
   1.38465182992968       8.585288486664668E-002   2.45523789501109     
   7.93503872938098        2.81621109380671        1.82829436868836     
   5.37759515063433        2.65142859909284       0.166560625973437     
   5.99208008725521       0.521411793770556        1.80230496190987     
   3.62583145260624        1.93365474023884        2.41428455307292     
   1.42964914451098        6.61980084060368       0.156152262475244     
   2.11746428967550        4.36304399802623        1.81459212377923     
   7.78581372312886        6.24943023291819        2.44622474462155     
   6.13838077409817        6.10293470419086       0.179184182996096     
   5.40777157533219        4.23776419935469        2.40425114175138     
   3.82404380921535        6.65425076220079        1.74204874244015     
   1.58430438012009        2.73477007293141        4.07479861345141     
   1.42224556864852       3.640053482221412E-002   5.60998201268432     
   7.90264480405595        2.88676126120329        6.37016259016598     
   6.19001079330161        2.08331398140318        4.09181364997354     
   6.12833944702267       0.454264445704600        6.34553127810666     
   3.64423055220986        1.89878761757756        5.71411672976934     
   2.18069706084027        6.03186443033614        4.01104325164972     
   2.19994543616320        4.40075122236674        6.30429652330138     
   7.65536046660173        6.12156320377643        5.67161546569089     
   5.52447022669034        6.70587211004759        4.02181318778912     
   5.44222138281610        4.27426439668107        5.64610394489205     
   3.91137298187863        6.67205825772490        6.31120671857368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.073831458649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.276730906967972E-002 -0.165368994146393       0.109049004625595     
  0.222443668270953       4.196881280575113E-003 -0.209569196052847     
  1.280019178463809E-002  0.608256268954987      -8.246592362240160E-003
 -0.303122693835931      -0.137187709248283      -4.727597929389067E-002
  7.139715347463005E-002  0.101657650505855       0.121069301737042     
  6.201338122821341E-002 -0.466750159626050       0.260822569573895     
  1.851891359451874E-002  0.225416977874497      -8.729540301723702E-002
 -0.427094585797675       0.154739524590533      -8.909115309096814E-002
  0.419315514726947       0.214730705670303       0.707700176457152     
 -0.151299674754218       0.211617236576760       0.349419332050884     
 -0.107410769508991      -0.293031189020903      -0.833333563254414     
  0.331892254664741       0.598778621138055       0.174834523962555     
  3.391278884500425E-002 -0.780552391602590      -0.873866727436577     
 -0.112084294125803      -0.342837840421039       0.263460089713231     
  0.234984140675918       0.102218370423327       0.183680874580355     
 -0.110437017586559      -0.109346739568359       0.144623842997257     
  7.305651624930112E-002  0.289191418231378      -0.322372393624532     
  0.269185215420400       0.653639043636283       0.101919077160189     
 -0.735124601841924      -7.613788179647465E-002 -7.648204168271938E-002
  4.286487331467637E-002  2.490212529081973E-002 -0.408032242354113     
  0.446277177487498      -0.537759311053249      -0.266242729894662     
  0.188870879446690       2.995266102424686E-002  1.017192625484566E-002
  6.045787482315809E-002 -0.577943931316275      -0.272610596688920     
  2.811363973819297E-002  0.372330143523572      -0.580975890870790     
 -0.362220419603707      -0.708416395153792       7.640353074683036E-002
 -0.281255890518265      -0.294607435986555      -0.185119631639702     
  0.402807034711681       0.206349770618549       2.763622251569938E-002
  9.521122238215855E-002 -9.721557547723757E-003  2.183098447884169E-003
 -0.330995678553997      -0.382468902756646       4.226432889847624E-002
 -0.208823031925110       0.735920236801411       0.233509271430994     
 -3.722586049897448E-002 -0.209045484614292       3.215442454925620E-002
 -7.550554570795698E-002  0.380097189237106      -0.221771315976257     
 -4.787677573139031E-002  0.154119836497040       5.304663060260979E-002
  3.360521487214700E-002  0.278397485838009       0.181914703949061     
  0.176371241125253      -0.110993686575980       0.378990963870471     
 -0.258913342177494      -0.151508767148004       0.418416941321762     
  0.571328496633332      -0.227074656769275       1.173505452827044E-002
 -0.144375102349498       0.330029829876567       4.776210963976400E-002
  0.111439070187312      -0.163026932255671       0.344990936147003     
 -0.125074509462075       7.165460813917082E-002  0.213459794911590     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.98688235829788        3.62976951939122        5.25165878024321     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.66444701510237        8.53655509795465        1.86216403589745     
**************************************************
     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
--------------------------------------------------
  2.251171864863483E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02205352113176       0.236032243714847       5.861347288157395E-002
  5.099113926860219E-002   8.06690678852847      -2.096012531106687E-002
 -4.061388556910622E-002 -4.423551648058133E-002   7.81734050057757     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.91335291955520       0.635550556177842       0.191907466894271     
   3.97203200730155       0.460589677507572       0.175859276780617     
  3.437464152097334E-002   4.39890129546232       0.179281836974516     
   7.66953289238175        8.20518658712155        4.09515767525516     
   3.98276476793187        4.63569684212111       0.141210117298568     
   3.50133906566436       0.172225828217528        4.05068688009221     
   7.58072891321355        4.24027111828144        4.10875634266567     
   3.65107039939452        4.08179606179134        4.04681884827205     
   1.76318600420466        2.24248975578502        2.08549709449309     
   5.78077290164094        2.36372887384340        2.09714290442606     
   1.79921578608216        6.28378652590370        2.14316713514504     
   5.77826885972113        6.35479673532764        2.12054995799209     
   1.76402163257613        2.35368618593298        6.08909276238942     
   5.76062829192329        2.37327221699431        6.02225365635164     
   1.76153763468934        6.26626337571668        5.97195051171540     
   5.79776458110346        6.40395437220270        6.00366367298874     
   1.97852903082388        1.76337783344513       0.171723047333316     
   1.37768055833686       8.474515275451304E-002   2.46510946081283     
   7.92111272557605        2.81228861279616        1.81438881113935     
   5.37345853307075        2.66001067313431       0.161063448396726     
   6.02195915187695       0.508357722415543        1.79288648972930     
   3.61246054754543        1.93888788955752        2.40268538498002     
   1.42630048602772        6.60968656964809       0.135029270178768     
   2.12529723968072        4.35843904383231        1.80489689812238     
   7.78003368974909        6.24280073866759        2.49237006582566     
   6.13775591050458        6.09731935957338       0.211138100108512     
   5.38920193340260        4.24823079085672        2.41514743339858     
   3.82160532756558        6.63299406416235        1.74385233293735     
   1.58738201202975        2.72107063097456        4.06474075714454     
   1.42247169185043       5.191251868614337E-002   5.61226819981140     
   7.91522516653238        2.90741019765548        6.38305197754376     
   6.20660017427878        2.07452577068819        4.10645413477260     
   6.13716816816967       0.464412560651277        6.34691690888458     
   3.65485524017615        1.89137972654272        5.72996707240535     
   2.17184420472149        6.02625384791878        4.02268083720226     
   2.17443868416217        4.39292129015084        6.30807015699726     
   7.65306147296398        6.11046182956943        5.68076938174785     
   5.52764451663111        6.69970764124726        4.01840017728419     
   5.41150022321726        4.25985213688631        5.66543540584855     
   3.91993460882968        6.69856105124403        6.32757818237079     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.103306990015     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.119798886056013      -0.157446780600199       0.138152491910475     
  0.193443400758578       5.365255608855304E-002 -0.235961940722669     
  0.100450293564000       0.572854708375369      -1.688942825474667E-002
 -0.260954950054079      -0.208280561697210      -7.562034565650047E-002
 -7.333666021420063E-002  7.988251743024708E-004  8.520091313113698E-002
 -3.621880720647991E-002 -0.464509340410066       0.335309686291759     
  5.249839811930279E-003  0.245152916656471      -9.658833518762758E-002
 -0.477784790137251       0.193658188738606      -6.663015479459532E-002
 -5.839811257301642E-002  0.199766367082969       0.416410898558023     
 -0.193666384539656       0.253725611261850       0.249419083747374     
 -0.194427967074163      -0.165578079315403      -0.854767852130919     
  0.399637374327157       0.554579647119394       0.247264507219607     
  0.548140650200341      -0.907335983266838      -0.820587327975393     
 -8.457363352794364E-002 -0.365542891525519       0.264110998025654     
  0.255682855865759       0.140177268846832       0.133995684522328     
 -0.254541249492169      -3.134673694546620E-002  9.598950351534682E-002
 -2.625548245605463E-002  0.321701882936559      -0.266786319608976     
  0.376163500329165       0.497514433141623      -3.123427785680324E-004
 -0.485725245663316      -8.057697652574836E-002  8.069396175473112E-002
  0.107001472872509      -5.522347008778443E-002 -0.216860198790259     
  0.238449428232144      -0.280914725393138      -0.134226259715380     
  0.563957171826986      -8.813251584167685E-002  0.144814286632140     
 -1.088057490740518E-002 -0.491190757415915      -0.131379191024159     
 -6.493408468713355E-002  0.426418640006900      -0.475103783090096     
 -0.436850242449189      -0.768316229189213      -9.219588415269302E-002
 -0.237486132594917      -0.257787539558022      -0.381762772150921     
  0.518716621781961      -6.692864522641508E-002 -1.066302163103041E-002
  0.260976639218382       0.154007495237960       1.337167511607614E-002
 -0.387984871455283      -0.324144775122296       7.207136359973434E-002
 -0.208234399455259       0.613128694272969       0.203587602620296     
 -0.306915854510870      -0.274135467212427      -3.111163745520293E-002
 -0.185705121792238       0.495312542562722      -0.308577896961832     
 -4.549297565290242E-002  1.464831993418441E-002  6.236016652748221E-002
 -0.210655071570160       0.297212253123682       7.062617155437474E-002
  0.253114506974446      -0.128779337777147       0.541463465813150     
 -0.111263995345835      -7.408323853666980E-002  0.399622010381483     
  0.435061202336952      -0.204134832237391       5.089645122114430E-002
 -0.247703653486331       0.375046204254369       0.227674707009216     
  0.232252965911507       5.275382694627525E-002  0.285919423700550     
 -7.175083711256998E-003 -8.061090149884304E-002  0.110131367786139     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.56296794863091        2.30693066316773        7.00513613452657     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.511162704098834        7.00084354485704       0.767861120546265     
**************************************************
     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
--------------------------------------------------
  2.251171864863483E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11268418012238       0.256904667975316       2.032535013917985E-002
  5.013865289748302E-002   8.00117385858333       6.390350053075564E-002
 -4.081793810194143E-002 -4.445776483368179E-002   7.85661643064488     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.02783374958642       0.777405374735714       0.193596545938761     
   4.05625204509917       0.568292655524303       0.212276169807533     
   8.10983055443320        4.67879235683260       0.219844693908924     
   7.62788405895630       0.258997782059180        4.07393404912938     
   3.90416185083154        4.65578310912325       0.247365953581506     
   3.51416907532376       9.203098753184548E-002   4.11905744902877     
   7.48665408536963        4.35819998333688        4.18416536177072     
   3.59555288001112        4.03250799139341        4.17148063190327     
   1.71329851148019        2.30470658714377        2.15061214401525     
   5.85392535789725        2.46326672034915        2.14662166614860     
   1.71456823937389        6.25808318130685        2.15545036807868     
   5.82023296673976        6.42354785511938        2.19078139914806     
   1.72145881236747        2.31243913918701        6.11000735260443     
   5.79583939159065        2.40827518158210        6.08733318709220     
   1.73403372855599        6.34659532386163        6.11127196421843     
   5.80530161210083        6.40000646988105        6.17152787137496     
   1.96629557220216        2.11327212109232       0.202634333757883     
   1.34434228897885       0.193367061307446        2.37744872702588     
   7.96031362558134        2.80299736721309        1.82501871690266     
   5.38818629207543        2.67990503182028       0.242397705078409     
   6.06577794924901       0.487450615541393        1.81310959625323     
   3.64056981921953        1.98893966651014        2.53553047627350     
   1.35148646411486        6.56360055427367       0.226186061317480     
   2.09004478207399        4.35743896379596        1.77407622373945     
   7.69235612364071        6.10187720205675        2.44274043869732     
   6.07753596560979        5.92917199393388       0.207229875483766     
   5.46870743143615        4.33148273408015        2.54057466316463     
   3.93034864666573        6.71357610133203        1.85157221334690     
   1.45211904797187        2.69917109251021        4.16593679049439     
   1.40861866231024       0.192964340322653        5.73351173329207     
   7.87296209135853        2.86737965562357        6.38459291148204     
   6.10088988104601        2.20567187277997        4.13348654142710     
   6.14825843776387       0.506324464501407        6.41106270463231     
   3.61104766210059        1.96817411573017        5.87695789008412     
   2.14408851675417        6.07976958898891        4.14517751852039     
   2.03618191851347        4.48935712584201        6.46731408211223     
   7.71777575988498        6.09667336045046        5.74915564736351     
   5.55786237168707        6.81034406218360        4.21914749400218     
   5.39239738657102        4.27420100746154        5.76585650732679     
   3.89291554050531        6.72509324941938        6.51616601011218     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.090584901940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.171594550920361       0.104039701023136      -6.487330455866784E-002
 -0.380273667618158       0.487919230220230      -3.447013174355769E-002
  0.108718411562515      -0.207396371831082      -0.253859601196351     
 -0.104693250427193       1.481689798054168E-002  0.308323845659781     
  0.313728277340490      -0.347294835977226      -0.404431401453836     
 -4.597513968240218E-002  0.708368602114051      -4.683447363447842E-002
  0.437906942589893      -0.476389829781973      -0.101813144676877     
 -0.149693564221723       1.063029082296033E-002 -0.172574966402930     
  0.710739913123293      -6.131044642589485E-002  0.657178935281538     
 -0.678940766383651      -0.431146164468881       0.165835708320147     
  0.317970373206577       0.424834726832101       0.402946233080614     
 -0.267538705601923      -0.185281868860742      -0.219046164019173     
 -0.364443318927435       0.106950080935327      -0.192167538702467     
 -0.337829084902694      -0.144684335064136       0.568079435851818     
  7.726450872182283E-002 -0.800914587155988       0.160142667388777     
 -5.143475278932909E-002  6.058056400357990E-002 -0.271279180206601     
  0.195038238562831      -0.826859998004788      -0.355248947537233     
 -0.180448376682570      -0.141283208351828       0.305947417282968     
 -0.544170747931615      -1.366938924351939E-002  0.146258292596455     
  0.174817101772748       5.982706256626908E-002 -0.133465534095091     
  0.615352727123334       0.273974079285495      -3.236535664133817E-002
 -0.414759698596155       7.836713898305198E-002 -1.403403430272117E-002
 -6.524112249123913E-002  0.143326776137210      -2.326627960014320E-002
 -0.141462740776238       0.598707687446146       0.576176720953498     
  0.314402387625649       0.226210761535179       0.494555833423986     
 -5.941572762326457E-002  0.383689998563948      -8.562739262933802E-002
 -0.163347079612249       0.250519460061568       7.664943590675481E-002
 -0.141497573717736      -0.161620227598019       0.145871443690475     
 -2.271301349543128E-003  8.799803401018017E-002 -0.249663276123086     
 -0.603502640294373       0.199653975232407      -0.122770234615840     
  4.062118800495493E-002 -0.205815356763179       0.206014446104986     
  0.461078728098362      -0.393277264441575      -0.454286413580360     
  0.144925021018898       0.301891017484931       0.144847182132681     
  0.453897687919949       0.102245587962933      -0.552603896122633     
  7.536165731750109E-002 -0.208602932112828      -0.384795231380521     
  0.305218824834570      -0.420017852335907      -0.175205937548171     
  1.303807880280461E-002  0.442276664497257       0.286084523180041     
  0.264728669147126      -6.132243330862636E-002 -0.116388608395425     
  4.902128036304375E-003  4.980975345350022E-002 -6.515626512928885E-002
 -0.104212817907702      -9.447160413392201E-002 -0.157754222638972     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4403143204814      -0.480504811853729       -9.99273728838830     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.97630246352521        2.49026182128482      -0.853826088873984     
**************************************************
     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
--------------------------------------------------
  2.220237686434618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11027076364882       0.260921935346937       1.252261886852781E-002
  5.015524760152600E-002   8.00080890786438       6.024111704879834E-002
 -4.079947996799761E-002 -4.443766074669785E-002   7.85306361820100     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.03188147872963       0.782199198253164       0.189676937572198     
   4.05491169245591       0.564681434639449       0.210753927815550     
   8.10568206943438        4.68729463391206       0.208439551429239     
   7.62400834630677       0.266381441117046        4.06787096888557     
   3.89803216295685        4.66242122122763       0.239168481499025     
   3.50901432277409       0.103380923796736        4.11478504371291     
   7.47876434403085        4.36765771742403        4.16869493814825     
   3.59682142160241        4.03874654377710        4.17124167827618     
   1.70866857161304        2.30355316024592        2.15107162677448     
   5.85841568613132        2.46266985320165        2.13773857731769     
   1.70400362917956        6.26910999068582        2.15673787921783     
   5.81649477566922        6.41261690947734        2.17978875697859     
   1.70956251673362        2.32176391989105        6.10033922563790     
   5.79861353958526        2.40852687538133        6.07815911578705     
   1.73177470446839        6.35421491771131        6.11104816892241     
   5.79891476096237        6.40740902450777        6.16833630086602     
   1.94699036799304        2.12443733973008       0.181283509459836     
   1.33221420384306       0.197902274189079        2.37118859633788     
   7.96925702972225        2.78503463910147        1.80552569441264     
   5.41107886556010        2.65084639236942       0.247600293000410     
   6.08202710552777       0.492997389239806        1.83933524610489     
   3.65828355696253        2.00571844207466        2.52836527767928     
   1.35119391328952        6.59100570512109       0.216402198478316     
   2.07142414256229        4.36284200156899        1.76503043075854     
   7.71081680443695        6.11151885645863        2.44014919363217     
   6.06669317795472        5.93715155039867       0.188816226029456     
   5.45644068993729        4.33501336216926        2.51409930872452     
   3.91431051698829        6.71124100172836        1.87448570614550     
   1.44618709347346        2.69796477115361        4.16077388263684     
   1.40218264358523       0.203105424185117        5.73426247820370     
   7.88296949993085        2.86421507948685        6.36409208984761     
   6.08601893438326        2.20786781008392        4.14438749170825     
   6.13798260424192       0.488666116951426        6.41144131976681     
   3.61251125225888        1.95265963426905        5.84604927273657     
   2.14153942150388        6.08494877896251        4.12119744232877     
   2.03618109238278        4.48422365716005        6.45528802174175     
   7.70104922729989        6.09971046281400        5.73775720230354     
   5.54513472664500        6.81408559338008        4.22238789701029     
   5.39420170525110        4.27599679485618        5.76178249604080     
   3.89604311120115        6.72865200849059        6.50916943833148     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.053493928004     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.307323768369469       0.192975674763781      -0.123244619652018     
 -0.354308480984474       0.552251910176006      -3.003857215430022E-002
  0.160111751108205      -0.275020645388812      -0.277759874842193     
 -0.203118724499840      -4.277537303741209E-004  0.309569767415422     
  0.306824740272651      -0.461725222323462      -0.286261026174734     
  2.830802767157233E-002  0.669533472987777      -4.238267412539932E-002
  0.464986610824411      -0.492804409744990       8.386792047493506E-003
 -0.181222677699421      -2.409887092052066E-002 -0.250935632869869     
  0.936865704390506      -9.130586293109129E-003  0.524473400241164     
 -0.703479769820696      -0.489336536789651       0.364902116623521     
  0.399591054100100       0.301395224353334       0.278036024297537     
 -0.228789577560348       4.473990001824644E-002 -1.537838549185074E-002
 -9.168123733581084E-002 -2.164306649511358E-002 -0.270224522491138     
 -0.380766640560563      -0.297860295181351       0.720535145343911     
  8.104251620884320E-002 -0.782061658292532      -6.477036676640491E-002
 -1.849581954158702E-002  8.116221542203228E-002 -0.486045367377756     
  0.370261229129955      -0.849171925857371      -0.118384450873830     
 -7.967586807723627E-002 -9.188941836059415E-002  0.341148386643392     
 -0.780668987439320       0.171321086950367       0.214935330991678     
  3.738945800134710E-002  0.248067008853760      -0.381460230838657     
  0.506411617010335       0.117574121031545      -0.113958461790482     
 -0.625130196891233       3.646967205538743E-002 -5.738002475401051E-002
  1.033201862418768E-002 -0.101405038171726       6.198328725225691E-002
 -8.809605902786287E-002  0.625836886498564       0.502553711646337     
 -2.281525286892788E-004  0.153469353618563       0.384445117773192     
 -2.064275985397451E-002  0.316256020746264       0.126057635905655     
 -4.405641561795817E-002  0.262821571945565       0.128360174123002     
  7.416351445995518E-003 -0.127808160928305      -9.340030561577449E-002
 -4.776821081676973E-003  0.130671712606036      -0.280116543062659     
 -0.571152836085419       7.256957730068196E-002 -0.147594648405580     
 -0.178547285865331      -8.883271155677550E-002  0.239214217574033     
  0.551114731695422      -0.316170762425055      -0.709413027535381     
  0.167449006446222       0.490415768936240       0.127820712448649     
  0.325309187076311       0.234598832514780      -0.356617005872741     
  2.402850224049366E-002 -0.203231341005669      -7.115514318427048E-002
  0.297158207799289      -0.259060757462418      -0.137325395046236     
  0.155154689344735       0.379698973963288       0.291041264493224     
  0.331205457578323      -0.136622915681556      -0.196981180970126     
 -3.012239200931482E-002  6.370220158434783E-002 -2.886532458625001E-002
 -0.258635035622925      -0.136807508590819      -9.044720243142124E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9580670000384       -1.64369059644591       -7.39855754574457     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.27013013801505        3.42514115736247       0.336989957555520     
**************************************************
     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
--------------------------------------------------
  2.220237686434618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10738546224735       0.266244921178900       4.914499369725073E-003
  5.016418777190943E-002   7.99936912598606       5.674829995047866E-002
 -4.077502402563353E-002 -4.441102401331003E-002   7.84835635057420     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.03490454018142       0.789182176899165       0.185331050327077     
   4.05297673423197       0.562051896394189       0.208994740663934     
   8.10145520655717        4.69567941404314       0.197031342437483     
   7.61970444171326       0.274999866136143        4.06209194157034     
   3.89281773182666        4.66861394118243       0.230593921044729     
   3.50316932160105       0.116330958763726        4.10989548120025     
   7.47070845008079        4.37688245900359        4.15254721637703     
   3.59750713122269        4.04495009887662        4.17051675570724     
   1.70893557569199        2.30336724905910        2.15420554411718     
   5.85950362762067        2.45989569313178        2.13026992764378     
   1.69377994031358        6.28062999812470        2.15964901403769     
   5.81268856402785        6.40244207192629        2.16935623614096     
   1.69712443811817        2.33156979822550        6.08988436256523     
   5.79906328923158        2.40897997086514        6.07113345981790     
   1.72957766809605        6.35831601459613        6.11006190386657     
   5.79289803408917        6.41547211154025        6.16360838361781     
   1.93166186924879        2.12183511557504       0.159359361521686     
   1.31819886820350       0.199955424262382        2.36808897578966     
   7.96681173036258        2.77086515085665        1.78715075478088     
   5.43409030110651        2.62710607993506       0.246203393931217     
   6.10630944379989       0.501019552051597        1.86432383385484     
   3.66508260614576        2.02318392196608        2.51975049461637     
   1.35109135496196        6.61652161199497       0.206477223103396     
   2.05225610914637        4.37634651437880        1.76525750821921     
   7.72840672737512        6.12217441814489        2.44211540901994     
   6.05419381696228        5.95023789383414       0.173100576689245     
   5.44348820012243        4.34348976979905        2.48947223069362     
   3.89897767050006        6.70748665994774        1.89390038345851     
   1.44189880005212        2.69731755065807        4.14996315153239     
   1.38726748589789       0.215113603820416        5.73256190394017     
   7.89309325996036        2.85986254021722        6.34647065233185     
   6.07918845752936        2.20527960141742        4.14663522824131     
   6.13003424425534       0.475664201736332        6.41424633029288     
   3.61632965359723        1.94070397902797        5.80733279549118     
   2.13889022803998        6.08625572576282        4.09792531254164     
   2.03945285027704        4.47149149960978        6.44042615908660     
   7.68176174813593        6.10980952230686        5.73102562266290     
   5.53742473029342        6.81531277646826        4.22130287619412     
   5.39643581334079        4.28344197320438        5.75616064918350     
   3.90063666818761        6.72947463705531        6.49870248510078     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.009066280101     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.435436460567311       0.270703203161424      -0.159938368190878     
 -0.316837053860948       0.562226872519750      -4.375200277599575E-002
  0.175222812416647      -0.317218533405859      -0.253636966925777     
 -0.281270802293033      -3.272818521226983E-002  0.299098928285673     
  0.300399566029013      -0.530142254758440      -0.152031865046901     
  0.103556934939052       0.567292581348714      -4.510037091955819E-002
  0.482545129152667      -0.480717259868730       0.100784448413222     
 -0.197797948318853      -1.249275857889639E-002 -0.328854349324694     
  0.892920206936706       4.999295054550179E-002  0.318551719962184     
 -0.675906416773790      -0.461523159856750       0.506009100097812     
  0.467542761459252       0.192539116801754       0.135681040665705     
 -0.181913267798040       0.263167334141295       0.173478952136690     
  0.213645509945297      -0.181660783809109      -0.391704553002033     
 -0.386359403696616      -0.391285907940970       0.759545418446694     
  6.475895189847729E-002 -0.703979121573465      -0.288369094667208     
  1.619802411138324E-002  0.103835162196138      -0.700915303870828     
  0.530504163716581      -0.800155482124013       0.163497385310220     
  4.829252936644397E-002 -2.748871261608011E-002  0.369871359442754     
 -0.795525591399276       0.357099318910932       0.275509607155838     
 -0.113680997527626       0.383594578538764      -0.532985246491413     
  0.320340491777658      -3.770510802399986E-002 -0.207916175952819     
 -0.673935742068772      -2.135023809968610E-002 -9.950449674612359E-002
  0.107206797820318      -0.361629656569413       0.139929169546295     
 -1.478420539017063E-002  0.542989789233831       0.350082943592051     
 -0.284384658902255       6.875613373263252E-002  0.253611514700657     
  4.275524522933219E-002  0.223771368968813       0.337061958732625     
  6.003825349239809E-002  0.173648958420374       0.169291608560085     
  0.124471888702645      -5.616419583081362E-002 -0.315520957211840     
 -2.535481545039416E-002  0.168989323368843      -0.245537085507420     
 -0.457845224459320      -8.594176214876290E-002 -0.158906588538001     
 -0.422053467945989       4.967921490863843E-002  0.249625055141971     
  0.565415091056847      -0.188808017233530      -0.817863763112124     
  0.137003797804825       0.611407336084648       9.070816106628937E-002
  0.184897480386720       0.350906162601390      -0.139333625899150     
 -4.789680731444939E-003 -0.170548131308734       0.271920131285533     
  0.259868057946563      -6.963353357784756E-002 -9.145730681589824E-002
  0.331242167234325       0.247566979032704       0.268917289914874     
  0.331055097934424      -0.165975569456390      -0.246464368374766     
 -4.614894299544107E-002  2.928393153408960E-002  5.198627717616089E-003
 -0.439653177757590      -0.136798252710150      -2.248208380919220E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4031494507999       -2.33675211277923       -4.02101835559621     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.29772940256021        3.98814948769370        1.76018841286776     
**************************************************
     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
--------------------------------------------------
  2.220237686434618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10450961604021       0.271293953503615      -1.626483881157978E-003
  5.017535410643262E-002   7.99805231015821       5.297435207279726E-002
 -4.074963018805561E-002 -4.438336575050596E-002   7.84346855734365     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.03745781824774       0.796622980504241       0.181524130525447     
   4.04996652894631       0.560078466660716       0.207691652980113     
   8.09754280290997        4.70362935260600       0.186123513749199     
   7.61566451782572       0.282880393130624        4.05733489407002     
   3.88828269932765        4.67355857836188       0.221981881265568     
   3.49720859285466       0.130028316130149        4.10497873826966     
   7.46367188580721        4.38547019635550        4.13729107290723     
   3.59768500530518        4.05165339420263        4.17014682523641     
   1.71280739957829        2.30415537855760        2.15870154441717     
   5.85761477549643        2.45473355977252        2.12560075319373     
   1.68533824364745        6.29303914065802        2.16428245583519     
   5.80827375773252        6.39272544557677        2.15923469655594     
   1.68529125349268        2.34166615204501        6.07816363649057     
   5.79859704145622        2.40781071785932        6.06780642167951     
   1.72791340420354        6.35909707417467        6.10777840672013     
   5.78646114359460        6.42351615376000        6.15582827928631     
   1.92219031305634        2.10623315560848       0.139748508696816     
   1.30668358726223       0.201750264534116        2.37034775732549     
   7.95252920796391        2.76257280533178        1.77071543579450     
   5.45545874663330        2.61075330051381       0.235700930979801     
   6.13428042793267       0.507614033680366        1.88481559340498     
   3.66206429983233        2.04020632545877        2.50878743616418     
   1.35147023473303        6.63641855914844       0.197151642046644     
   2.03411968277546        4.39740638557235        1.77137375260269     
   7.74121553672420        6.13353792014105        2.45035880324898     
   6.04237884249829        5.96828436766401       0.161607204470671     
   5.43152740188459        4.35558368775671        2.46713513505964     
   3.88606687168372        6.70230697233906        1.90796391828462     
   1.43785963937962        2.69916739355805        4.13572343698154     
   1.36402947954752       0.227188855494150        5.72594143166601     
   7.90025015188651        2.85539464936597        6.33568536324300     
   6.07993384635794        2.20180235863410        4.13893052133294     
   6.12504617358326       0.467704686117102        6.41789569707919     
   3.61950662475041        1.93326519209182        5.76787610469648     
   2.13592516308338        6.08349087558630        4.07918852763963     
   2.04734506007987        4.45650182655086        6.42303374420186     
   7.66316736550323        6.12389616716665        5.72876403160397     
   5.53417717470141        6.81488459665153        4.21681973799381     
   5.39803893066511        4.29372768844985        5.75140757164975     
   3.90251549736700        6.72933001198960        6.48755008967105     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.970822426512     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.543364112036804       0.329986896635159      -0.172956924524341     
 -0.281411767248948       0.549782513331482      -6.072858780662810E-002
  0.147034191482388      -0.337952852713829      -0.178595140882629     
 -0.330279683474140      -6.868079624675089E-002  0.273118243773344     
  0.308766870470032      -0.556098260206688      -7.009697461840798E-003
  0.148538787796653       0.427296412955706      -5.352013155670580E-002
  0.488581929979509      -0.461299006233111       0.152956349609051     
 -0.214851466655239       2.392321290885920E-002 -0.408669400384335     
  0.615635809982417       0.116111227608687       7.967669007501399E-002
 -0.611584206754640      -0.363994465751062       0.527830938120496     
  0.506087995398506       9.603055921766991E-002 -1.105313303213302E-002
 -0.126652488230915       0.467952242792053       0.348300763401948     
  0.479161209257339      -0.367440097175124      -0.490959798660648     
 -0.363345603982943      -0.404951922020085       0.656549780540933     
  2.449173598501645E-002 -0.550155132226807      -0.484817574292387     
  5.672559468200221E-002  0.124454245095320      -0.843111988802231     
  0.653130085922711      -0.688284772604949       0.424132456980060     
  0.171047853375204       3.006072092693412E-002  0.376337002667093     
 -0.602225688823071       0.511199777219665       0.322318353410879     
 -0.268473444929245       0.452828755049277      -0.535241594344875     
  8.839321573634132E-002 -0.165628090566178      -0.298998354961378     
 -0.570995609871646      -8.341940110672061E-002 -0.123321593112100     
  0.200087041921846      -0.575255893758337       0.194416276925673     
  6.395365311240245E-002  0.367684809946552       0.157820258330395     
 -0.468866238335759      -1.115217904783687E-002  0.110044243001680     
  0.102679959470569       0.131554375418046       0.475917444525738     
  0.136415920844077       1.852855197178871E-002  0.204327082549883     
  0.174528525469924       4.093295481584981E-002 -0.496392801588597     
 -4.881404939434822E-002  0.199567741859948      -0.167307767735751     
 -0.283559787260084      -0.241969275220109      -0.143317463520329     
 -0.612143950052984       0.186949839809586       0.228648828675405     
  0.510185991790950      -4.512289419882282E-002 -0.724993676803306     
  6.137670121288103E-002  0.584562043434629       3.034015728637431E-002
  5.437735064322872E-002  0.437045531202994       5.307221459961138E-002
 -5.581545717954663E-003 -0.112631375097431       0.599947568934384     
  0.195134382572224       7.182240682591859E-002 -3.683730728378519E-002
  0.484364123038748       9.037268246575589E-002  0.236362522339055     
  0.278168468669613      -0.166554000666701      -0.260907017902564     
 -4.642382415520131E-002  3.265720956935368E-002  3.346606616677891E-002
 -0.567206045666290      -0.111100576895982       1.958025941264934E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.2269942723846       -3.44086454089393      -0.525484670617383     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.08706780346815        4.15258147053304        3.40050804408863     
**************************************************
     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
--------------------------------------------------
  2.220237686434618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10323286473867       0.321213716393054       6.895612429498142E-002
  5.095409664472919E-002   8.05663404302741      -2.633914867651532E-002
 -4.062266485395425E-002 -4.424507863393796E-002   7.81903033296747     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89180115367059       0.869233944786164       0.276001472604233     
   3.96115174691079       0.636964049154104       0.224536038516930     
   8.02326517543774        4.84745680102319       0.208767195914823     
   7.62561808988029        8.32439118191820        4.19694562935582     
   3.97824605348981        4.73104856722223       0.247062616585212     
   3.39193693815841       0.239193454879217        4.15325069571063     
   7.55915324997005        4.35759704502328        4.12773937671276     
   3.51139173404115        4.24572411325831        4.10432271606484     
   1.66919601604802        2.35706039092072        2.19908207658212     
   5.75696745053720        2.58324193071991        2.15106933919460     
   1.67153955152139        6.42265020743712        2.13262690402172     
   5.79406541070229        6.58578054737007        2.16903818565430     
   1.67546560144708        2.41999856424810        6.11701814366440     
   5.69553365170604        2.49315661383219        6.08481059479740     
   1.72904706103004        6.37136873989555        6.05458135604038     
   5.73579637586073        6.57068164450607        6.08360309141527     
   1.84146694913705        1.98710184701716       0.254031889702139     
   1.27496304366892       0.221438437071589        2.47111380363348     
   7.87241488663146        2.98437168278548        1.97126223270961     
   5.51842716213054        2.83170214582610       0.181996044633037     
   6.16230052387746       0.691982869027999        1.87759180064787     
   3.54699851577325        2.13588174291391        2.53827159541037     
   1.25474409865810        6.71571287334124       0.206914040198693     
   2.03490972360561        4.56297621978615        1.89630078970776     
   7.68108433916421        6.20941392216383        2.53672758615668     
   6.08674821229814        6.19265239117659       0.197637603346336     
   5.42820936472298        4.49213650744836        2.46778430114888     
   3.88229996601958        6.86955777819281        1.81777796074356     
   1.41387510415914        2.64784401126292        4.12257845118946     
   1.25085843255545       0.207939316318554        5.77135710714538     
   7.90987607118477        2.97917350355853        6.45378174290918     
   6.14283584550151        2.31609237875715        4.09619206052109     
   5.99895978727065       0.608904208708377        6.46399517637332     
   3.60430751383540        2.06315215646198        5.82609938318852     
   2.11682825289786        6.19280504153824        4.09847091730315     
   2.07084809913699        4.43211431598936        6.41906825005252     
   7.62692913062953        6.26675095845056        5.78913694854737     
   5.47453305007636        7.11646323860606        4.16018012674362     
   5.31989064617363        4.40319011567773        5.72634718741066     
   3.83235466730502        6.73478771019166        6.43217748249014     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.011642771642     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.353744394430606       0.408322506270481      -0.116913753415399     
 -0.177320814612953       0.152216527489060       6.992577357787931E-002
  0.254007888397574      -0.283396344598244       0.516194131159076     
 -8.807842184297544E-002  0.579153359202506      -0.392285885470119     
 -0.192748085906516       0.170092451153960      -0.216452774519080     
 -7.891677815944355E-002  0.607029114445858      -0.161690941661910     
 -0.362866607850078       4.773941321279136E-002  8.970638888741679E-002
  0.322939099597140      -0.493429056448657       5.127382698466102E-002
 -0.434765029049663       5.633531159594847E-002 -0.411864741539494     
  0.322803912701760      -0.332656996214286       0.546066577127816     
  0.119625180801274      -6.182940200858549E-002  2.616878098724192E-002
 -8.377366054950161E-002  0.127324622573508       0.318743527959427     
  0.289940075907089      -0.871430571799559      -7.450876287656652E-002
  0.110814883258467       0.470049729746843      -0.741997529618250     
 -0.478095277360309       0.177802990658548       0.598045158300297     
  7.392958735084929E-002 -0.456471490491716      -6.655988453254440E-002
  0.804649753916117      -9.565102159200821E-002 -9.921985139205362E-002
  2.261712536006688E-002  7.496639706577092E-002  0.306153112026397     
  0.110528546934641       0.338399774413923      -0.377606939381781     
 -0.642959862274926       7.019808440692296E-002  0.655848084316987     
 -0.609562171718447      -0.276316496254610      -0.140198907944073     
  0.685845883306765      -0.158655898536980      -0.301667802322219     
  0.344729825940276      -0.681820306305470      -0.410323344477813     
  0.367525551381974      -0.347632477798283      -0.426575233320764     
 -0.240556089907598       0.439370519823387       0.103781230296303     
 -0.414352194309429       7.334060599932356E-002  0.189010690753635     
 -0.467811373636992      -0.299015732279356       0.111585650793998     
  5.543318573409818E-002  5.055340594312250E-002 -8.726979805112654E-002
  0.235998564489128       0.445805569877591       0.306700755213003     
  0.401737955521345      -0.135528947686170      -3.296551232599233E-002
 -0.542945956431484       5.923016095792474E-002 -0.210385073477679     
 -3.489691073765157E-003 -0.168990373399575       0.640223765316042     
  0.143241380975896       0.143689765175836       6.935475524747648E-004
 -0.446742721291630      -0.121243440964541       2.827402898333016E-002
 -2.284636028050642E-002 -0.119600577292072       0.175151545983552     
 -6.637553320613056E-002  0.714111961476709      -0.120989281590928     
  0.207060204774951      -0.118551070349699      -0.299515006492761     
  0.170916170358586      -0.593049748487944      -0.316182967161020     
  0.158687074483710      -8.845338203158243E-002  6.769278572104678E-002
 -0.157781607134599       0.451766495984396       0.175916760165882     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.11653025089649       -7.52430076258427       -8.90644717748336     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.89302137223371        9.51873187229043       -3.14150917121495     
**************************************************
     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
--------------------------------------------------
  2.220237686434618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10274139465247       0.320715335719494       6.922344730727241E-002
  5.092738784010277E-002   8.05705023659617      -2.065389755103669E-002
 -4.062816433393439E-002 -4.425106851483214E-002   7.82008887013964     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88204662782092       0.868259360753904       0.278742789104593     
   3.96019491543519       0.645721255208286       0.224259628597506     
   8.02503264761297        4.84552842663619       0.218561877978379     
   7.62755339201745        8.31934629072712        4.20408447472574     
   3.97886990609377        4.73545653840768       0.253151503472458     
   3.38997982354573       0.241337255305824        4.15417585396452     
   7.56017409784076        4.35740218990225        4.13515609724534     
   3.50822439266213        4.23995050422448        4.10340120834985     
   1.66980758490264        2.35578523653651        2.20288442828423     
   5.76468757698761        2.57065301572373        2.15679305322769     
   1.66072662147990        6.42114155219326        2.14008295098251     
   5.78952551046706        6.57727774474847        2.17445111296504     
   1.68268620773374        2.41922018583072        6.11504275267741     
   5.69262994568160        2.49853966813494        6.08372313559456     
   1.72169346068785        6.37990174759910        6.06239285680942     
   5.73997767443795        6.57155846141100        6.09040720100001     
   1.82802121486235        1.97887149703692       0.271782883728009     
   1.27609211189901       0.249496777143775        2.50040075636569     
   7.85426048506788        2.97781357958583        1.98037909368884     
   5.53175509315725        2.83759468504338       0.169558240615581     
   6.16242272759067       0.699220176328356        1.86123800125008     
   3.56141730169977        2.12919872860858        2.54059195810938     
   1.25016031428298        6.72123357932794       0.233744579289998     
   2.04172167710852        4.55460246120298        1.88220200051553     
   7.66312898673274        6.21645559686465        2.54985011177177     
   6.07564137314982        6.20644149555666       0.196284311385420     
   5.41643613250536        4.47165245198203        2.47438847288657     
   3.88494053231814        6.87587924590137        1.79971398714595     
   1.40054739706772        2.66345736921164        4.13022119040076     
   1.24281059646444       0.199447859490342        5.79629191300399     
   7.91940489501184        2.99590071307301        6.47725682455598     
   6.16408068451797        2.29346985008943        4.09283875662566     
   5.99324567152985       0.621471023064521        6.45157996583763     
   3.58311159190777        2.07435187485378        5.84202362486382     
   2.12673773583131        6.19405940186274        4.09879763204150     
   2.08716130584132        4.45154109311475        6.41188390409739     
   7.62727437209791        6.25712062560715        5.77492277564421     
   5.46996701045073        7.09406738378754        4.17723536540651     
   5.30390567187111        4.40435905962300        5.74217449861243     
   3.82357807946842        6.74994432894461        6.41628075716034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.026219164487     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.407419180229602       0.495806338422189      -0.195781094719345     
 -0.173726841892060       7.941897677397158E-002  2.995095453479205E-002
  0.202314208365890      -0.295172941898336       0.461300623032038     
 -0.159797388982699       0.575130051803692      -0.352340465496413     
 -0.168176721582770       0.152781303824205      -0.337513631481429     
  6.142499000026631E-003  0.474997491782380      -0.105621505135319     
 -0.461224446038438       4.214429897049627E-002  0.108636335674822     
  0.351459286629335      -0.360386711642632       0.152329481974384     
 -0.510039586810048       5.246919691140764E-002 -0.362816254728064     
  0.219099627599300      -0.155232669979578       0.395492458354537     
  0.236031772533494       0.123422805444709       0.143431790025512     
 -0.204087181094450       0.199475118199689       0.332462958618153     
 -1.246538235259921E-003 -0.707159250931152       0.190246336897051     
  0.143819982998021       0.463191723831155      -0.762789870131367     
 -0.316415503423644       4.681347477394493E-003  0.618135660501566     
 -0.164461988706465      -0.419195691758060      -0.135303195186810     
  0.882794508427807      -4.058200777446183E-002 -0.264795276872694     
  7.141678300610681E-002 -0.311880004405064       0.210061655577440     
  0.325374966406583       0.410802018245299      -0.408306449610810     
 -0.691655665768287       6.150134931453469E-002  0.855488124366147     
 -0.679610479948328      -0.435648812298961      -5.607696889185862E-003
  0.529434327446128      -0.127001127721202      -0.286909909208123     
  0.287480284222734      -0.703377003678890      -0.506027643364892     
  0.237049182274364      -0.237470441713826      -0.321128850331153     
 -9.554909280797164E-002  0.369686259573506       6.960465589782687E-002
 -0.248329154054444      -4.853112251310812E-003  0.241034032986936     
 -0.407200844625140      -0.170163265075568       9.421049671060977E-002
  7.643301848571060E-002  1.560002033782786E-002  4.877844076621274E-002
  0.390247233548432       0.363127461373626       0.230013312892499     
  0.378350745525683      -1.269381330313504E-002 -0.163306127467305     
 -0.514495760850797       2.358677311357369E-002 -0.338015147628718     
 -0.131094323831506      -4.289102077763431E-002  0.811932836806732     
  0.186688046230502       1.828229753322027E-002  4.644290093432416E-002
 -0.229111198617190      -0.213121057283478      -0.100588226319181     
 -0.117207402126830      -8.070136683407719E-002  6.311847020945986E-002
 -0.177914092911011       0.588901566305174      -4.820960096020024E-002
  0.282984204462984      -7.503149585294881E-002 -0.128810810628083     
  0.134056825546585      -0.475899940111799      -0.510733776890715     
  0.212770617671947      -0.135419743764629      -5.702484983747938E-002
 -9.325014628707197E-002  0.468740383973313       0.278935830519693     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.81899463029090       -6.82610459703744       -8.03519518905112     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.34161021486739        7.61844653652881       -3.93384606631469     
**************************************************
     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
--------------------------------------------------
  2.205731544009881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05125012275796       0.258961543890511       0.122136754128738     
  5.050024146859702E-002   8.05967320306794       6.533830897397278E-002
 -4.074985659138562E-002 -4.438361234080056E-002   7.84351213517133     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75729491636455       0.829557263526525       0.473904643169741     
   3.79906160309047       0.600126532317292       0.281179118858798     
   7.86003762952474        4.72761611519280       0.434332590519458     
   7.40292934865347        8.24687985139158        4.39147066581928     
   3.75376980179558        4.66095275317321       0.344612244382338     
   3.25751635201909       0.242715543620080        4.23942303127902     
   7.40926359006383        4.36870704109097        4.32311657649536     
   3.45375750716182        4.18482839686512        4.30097593337235     
   1.57688415017405        2.44287757092129        2.32861263294372     
   5.59991328447781        2.49324927021005        2.34884575044199     
   1.55445916617156        6.41544958489486        2.36330262071636     
   5.57917094762929        6.52513743785100        2.31223679736776     
   1.57594717691500        2.37249029051425        6.25829607602742     
   5.65665759693860        2.51600756895367        6.33715666235191     
   1.54448532630473        6.42610417059356        6.23662851514357     
   5.54097101863586        6.40368040596314        6.27593359066476     
   1.86438374549141        2.01358492341398       0.359229549965561     
   1.24916594667980       0.217833401356545        2.67980100556960     
   7.69281233710168        2.90316420292931        2.06564851943069     
   5.16682017721018        2.63722054533340       0.403415508156670     
   5.88650618196966       0.600350466508445        2.14323920734503     
   3.47801677327772        2.09641653018481        2.70694450122615     
   1.13389010404240        6.67422748984979       0.374328124043520     
   1.88893007077595        4.50456010182217        2.00656383045340     
   7.46894147811174        6.24838350863821        2.67327148575677     
   5.86445282479521        6.11008199045681       0.297746351633792     
   5.22981595148242        4.38494965231733        2.67011930723851     
   3.68096458392886        6.87931385658119        1.97959292887881     
   1.25814544916282        2.79513440769769        4.27950076710264     
   1.07363506636963       0.222402770151633        5.86221602797609     
   7.79115256830163        2.91235349871946        6.70075219100332     
   6.08042270435319        2.22203409383081        4.45810170509142     
   5.91236736484129       0.537926525363203        6.68998251402016     
   3.41576009127649        1.98682035861881        5.88252917762767     
   1.97204153945391        6.09586805694127        4.26371134322430     
   2.02037909550652        4.48850273967521        6.61512585979173     
   7.55288616725343        6.25234000184994        5.91764940308984     
   5.33932751440966        6.83656604057389        4.32600114877049     
   5.28789905176317        4.44284101940922        5.89458935761542     
   3.60848983726846        6.86363114021191        6.59050597491912     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.877163543853     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.105294874828241      -0.288550756641025      -0.300974852852194     
  0.107579580820603      -0.119629341098770       0.330545067445050     
  0.438188123271514       0.813200388754342       0.217679272729692     
 -2.319895891155098E-002  0.376297087837786       0.227502149090662     
 -0.135494476417427       0.292446261819399       0.700220867366703     
  0.303993896423537      -0.334522366749426      -7.670074021417020E-002
 -0.401072209112096       0.384772632451724      -4.072294414146732E-002
 -0.296043825658250       7.444006007588910E-003 -0.134216169640012     
  7.311415189428368E-002 -0.664495703604301      -0.163985905089373     
 -0.234084263541415      -0.163518683491913       0.846966508935478     
  0.269243470339139      -0.438503267512037      -0.713249213761904     
 -0.115923183701363       5.211855661764899E-002  0.371045756137724     
  9.490689632817488E-002 -0.310771770862768      -0.458641422666721     
 -0.185102969438913       -1.04754587627526      -0.392447194671158     
  3.777829005965492E-003 -0.481355897755881       0.318418868040685     
  0.542189897464933        1.36576941934564      -0.649072085710804     
 -0.120224977791303       3.631890907749386E-002  0.152319317713770     
 -0.393726341863388       0.353390256311819      -0.127664131187623     
  4.760524308680712E-002  8.066388525159289E-002 -2.193635421699850E-002
  0.167478437475260       0.914739032657577      -0.424357546671075     
  0.272264123721068      -0.256326531652858      -0.464421303710570     
 -7.268991859320606E-002  0.378926102632314      -2.603916166978220E-002
  3.763856495290890E-002 -7.892006034091970E-002  6.049809609911127E-002
  0.134908645397958       0.168784941621727      -0.265171238676434     
  0.220928214358528      -0.159038675091627       1.590820420840801E-002
 -0.188745784825688      -0.251081841037284       0.802875641389231     
  0.147395971341140       7.218964976939152E-002 -0.189692125814704     
  0.180963349390873      -0.488435251907649       4.481838693867726E-003
  0.607278751581024      -0.116404860685720       3.381037197078209E-002
  0.455750550303560       2.171125627341401E-002  0.108394554071721     
 -0.883302237426108       0.225340114746182       0.229129263017267     
 -0.244462473667573       0.437008966173615      -0.673052773936080     
  5.154673595269797E-002  0.192214443273563      -0.238297542884650     
  0.247168637911218       0.437512848322168       0.110693974206103     
  2.372421212298990E-002  0.124990042534971       0.259616422997817     
 -0.513243750727342       0.224871093069281      -0.331557391284965     
 -0.127048682578678      -0.531142356093915       0.194327285285798     
 -0.378407818058981       3.870323631731809E-002  0.416562713663954     
 -0.185028147332536      -0.791753549882587       0.428986642313748     
  4.904774108839379E-002 -0.464139692896306      -0.193917550760551     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.90226064584303       -4.39945040722212      -0.714545518949670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -7.011147014247503E-002   2.26300025245012       -5.65205876445985     
**************************************************
     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
--------------------------------------------------
  2.205731544009881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03752205584947       0.223387053967529       0.121602464149935     
  5.083385654364176E-002   8.01288199929758      -5.652157164257368E-002
 -4.071178370815554E-002 -4.434214441408989E-002   7.83618388558581     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57227019953557       0.728640666643102       0.426197128795853     
   3.71141040097957       0.518109409922537       0.323979811794427     
   7.77357318809131        4.64515173389681       0.315766325873933     
   7.27204711434919       0.202325899117862        4.39599562747356     
   3.64840966412778        4.67488003286329       0.336560323518380     
   3.16910160426670       0.135298452777327        4.17046306409265     
   7.24337613419035        4.28319192887251        4.24330424646608     
   3.24267487886955        4.04451800567189        4.24621726149594     
   1.38640626137405        2.26315227054885        2.30714305661015     
   5.42341150188820        2.41047917248522        2.30993943603550     
   1.37098897626515        6.32851461327099        2.23883864099875     
   5.46091473332682        6.36461661831843        2.28313943346522     
   1.42849407123940        2.21915198759778        6.15901356059337     
   5.46603433857759        2.42909407703935        6.22713708014196     
   1.34487980144455        6.28937160515341        6.11462444272038     
   5.42727809653093        6.33994587470467        6.18646458396546     
   1.62935343440320        1.85968241340910       0.406482126133460     
   1.01068815901340       0.166884216318184        2.65521128950644     
   7.44546754893956        2.82537715359241        2.08108469039931     
   5.04752605742354        2.63218635089365       0.363478167252971     
   5.67917576489848       0.462997577517201        2.09512716524744     
   3.35069484902734        2.00340889810381        2.68046108138908     
  0.968451414970238        6.55586348003717       0.249935121090908     
   1.72101407283948        4.39058695293238        1.98666544016792     
   7.37666644445676        6.19289164451391        2.67919380070805     
   5.81483257842211        6.06486637072159       0.254503145613446     
   5.09560267378516        4.33563778661258        2.61690367919064     
   3.54579579067169        6.69349886389795        1.86435492779814     
   1.14068825799218        2.75275077316144        4.22234766803435     
  0.898897103299261       0.135148042799052        5.88800689383054     
   7.57847627443689        2.80788616788327        6.52610837336631     
   5.74397885760427        2.19448267829328        4.32467969314975     
   5.79661592736769       0.526183657771735        6.60171619155926     
   3.28631570181297        1.79232352449619        5.79977912866077     
   1.79123958646900        6.01886330141436        4.19619185774909     
   1.87471773522854        4.40240014321763        6.56335115959084     
   7.37299771583784        6.05518683888245        5.92250197541662     
   5.17724021444834        6.79436902723016        4.31704908201382     
   5.11254637176628        4.35120979676846        5.85185862838917     
   3.54638906931164        6.74555950482319        6.50271048268856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.889837814160     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.148219007439370E-002 -0.208461945830352       0.107259197018605     
 -0.149520388432717       0.241934218425315      -0.111346358429279     
 -9.231648188359751E-002 -8.234359322050162E-002  0.403168016791869     
  -1.14745756808708       9.305546664637387E-002 -0.424366934934502     
 -0.209185281663645      -0.202020910789654       7.904039662802807E-002
  0.399859786730521      -0.402387455034424       0.387973686062582     
 -0.460870147664084       0.169587563403711      -5.109994142442688E-003
  0.298888177440032       0.325930865188042      -8.645699695734040E-002
  5.278988124716576E-002  0.342984480588336      -0.264734953372617     
 -0.117376137542473      -0.142568674882017       0.590631669321351     
  0.373322981875992      -0.938782014644240      -9.493175102953859E-002
  0.261545053190350       0.654830968261618       0.263372161979531     
 -0.222040005851043       3.204855968165270E-002  0.419192417142743     
 -0.375820958708816      -0.242949922363608       0.279772413407864     
  0.882389677158371      -0.395470002938237       0.527607885726604     
  0.320685356754932       0.637696973821150       4.573005355378183E-002
  0.143914981102920       5.161558770778998E-002 -0.751547875975014     
  0.162337818945699       0.368131258685509      -3.000030175917711E-002
  0.540815645307338      -0.167633538292645      -0.228988943815936     
 -3.092449569014936E-002  0.338853169028760      -0.551106796360471     
  0.209880445487044       0.256474054114672      -0.390389115047876     
 -0.354222814905083       0.229455341974721      -0.305352452103952     
  0.265688954260145      -2.371983639133349E-003  4.533118726730205E-002
  0.105573651783267       0.455823395922257      -0.500332851050620     
 -0.329227988632715      -0.274827483839879      -7.887348003490061E-002
 -0.430895177353302      -0.124195266905647       0.512100174852944     
 -9.641875315126486E-002  2.845639060839578E-002 -7.305137770055935E-002
 -8.561624158945727E-002 -0.190174824528005       0.152407957806374     
  0.314494532995221      -0.553380566745879      -3.955925875313210E-002
  0.508156221966397       0.405552183050257       0.123639817633710     
 -9.583859877513358E-002  5.634858803654704E-002  0.316351830467401     
  0.408363142722057      -6.723067309883644E-002 -0.306684054197288     
  7.392572269430855E-002 -0.354858327843581       5.754147726383163E-004
 -0.161194489946108       0.870493350737513       0.606022343122837     
  5.759186468237472E-002  0.110277848102145       0.133177206411056     
 -0.377931781445439      -0.226834058968911      -0.341016357964106     
 -0.199184238086925      -6.686663132516144E-002 -0.317592556816917     
  0.216203285479244      -0.134892263714004      -0.526075299450041     
 -0.281914251365261      -0.524863780767374       0.285133769253327     
 -0.184015242331487      -0.327875732844466       0.150933105493542     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.44888219226998        8.30666131506502        11.6075130021586     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.02468309035137        12.7940191341021       -5.04722605317890     
**************************************************
     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
--------------------------------------------------
  2.205731544009881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04202191973641       0.223383041800798       0.119128003240503     
  5.085751173657533E-002   8.01865122518780      -5.405340823273101E-002
 -4.071459456149867E-002 -4.434520591750478E-002   7.83672491723961     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57508009651180       0.723519132976143       0.416570712739674     
   3.71910356390172       0.518246217402988       0.321952709057939     
   7.77341592436829        4.65783633691586       0.309259605386752     
   7.26790371358117       0.197785886412258        4.39371141817517     
   3.65558050491912        4.67116910416901       0.339741850769695     
   3.17913800440071       0.133660431189613        4.17230975571859     
   7.25225394256569        4.27959215292922        4.23521103684574     
   3.23791524190965        4.04657255538953        4.24447550958610     
   1.38234226637145        2.28370898857543        2.29809520425127     
   5.42646049551100        2.39642920351097        2.31030061867415     
   1.36197610845811        6.33782912118252        2.24776391963130     
   5.46446299755575        6.37633352489634        2.29499068061877     
   1.43115127112202        2.22365330655245        6.15410568596006     
   5.47241930305073        2.42788388597879        6.23084804188658     
   1.34534043793547        6.29771762956595        6.12854097608229     
   5.42156568826300        6.34436123051845        6.18539701388377     
   1.63136120123316        1.87067527512505       0.409916223600856     
   1.00310248875402       0.162228047774457        2.65592960274436     
   7.44914680812437        2.80308635403445        2.07578557098340     
   5.07054051801105        2.62245891011609       0.359130084298154     
   5.67501950947134       0.471047106821510        2.09010769318146     
   3.36820044106325        2.01513666271634        2.70400697898498     
  0.968812365435938        6.55345693834271       0.254529303517200     
   1.73030157783095        4.38430822109484        1.98400264540436     
   7.37952440722990        6.19274233346481        2.67067041280153     
   5.79485823171054        6.04582827949203       0.260703005583182     
   5.08902339300946        4.35081755412478        2.61396524478522     
   3.53312428936098        6.68662599132936        1.86148234209336     
   1.13694771712103        2.73855284300195        4.21682051660591     
  0.891844205601298       0.134671343335389        5.88954836468778     
   7.58954534361649        2.80576892815068        6.52877862846879     
   5.75322413721307        2.20473697675185        4.32884648124339     
   5.80934776921731       0.508604639219930        6.59022747203495     
   3.29313326012811        1.79391648217105        5.79107142218952     
   1.78499057561178        6.02595068861098        4.19433134832576     
   1.88166410258290        4.39888358553987        6.57050551965961     
   7.38076003156918        6.04393913688931        5.93138932284873     
   5.16729097414205        6.81294134261795        4.28829789588302     
   5.09957372397066        4.37467482302257        5.85438894043697     
   3.54815228971906        6.74220552421352        6.48355396217071     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.879549616046     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.203281364371284E-002 -8.583691839814252E-002  0.166420143204552     
 -0.245441675537255       0.165224931582707      -0.106468714156619     
 -8.671157196281626E-002 -0.219685870002108       0.406497063055101     
 -0.991161773112288       0.166110824724120      -0.404575776840567     
 -0.228740633782557      -0.203219982481462       0.131958542091409     
  0.163623069630780      -0.365729430275204       0.286493951667350     
 -0.538337006212694       0.164770952741614       6.010867856584381E-002
  0.373796437164654       0.358352145277476      -9.096117621822777E-002
  0.185548276824540       9.796197107243661E-002 -0.172054501519693     
 -0.150070979309122       0.261635033681979       0.645326977600305     
  0.526176102827182       -1.06800438165964      -0.166722992697061     
  4.596965855049233E-002  0.483333979782967       2.725444951189131E-002
 -0.201299489226001      -1.049145029105828E-002  0.482261399611464     
 -0.383437319099063      -0.116805378919354       0.162782686011367     
  0.932126742488483      -0.499304259848512       0.309110932707374     
  0.432119149877478       0.590297690639037      -6.791359578729431E-002
  0.218538785589485      -4.922978461158056E-002 -0.790652745522022     
  0.167511083634706       0.464323539189762      -5.550193195148001E-002
  0.434341408938212      -3.958224214121360E-002 -0.217311168912917     
 -0.109715700639101       0.311990210796650      -0.549407627410490     
  0.224477552045984       8.639982258988775E-002 -0.413675577225589     
 -0.439539075187312       0.192445373991720      -0.485348165337896     
  0.237409363338042       6.516747745777167E-002  3.879906683070760E-002
 -1.996210766303912E-002  0.550074105415813      -0.420734956221054     
 -0.316818686968787      -0.253169877449552      -3.163583229756485E-002
 -0.347694730488683       3.795073148316790E-002  0.547795660281523     
  1.353058734956536E-002 -0.243481621698180      -5.924658034373094E-002
  2.825880000295177E-002 -3.071940195345341E-002  0.132314461918529     
  0.278974068387759      -0.457970276739764      -3.527644364444315E-002
  0.515479387053369       0.428173443476775       0.176108107999709     
 -0.160577303837093       9.160707225094454E-002  0.288506509733492     
  0.436025915284053      -9.470667106483995E-002 -0.281384659812657     
 -7.679449842060571E-003 -0.317414867421064       2.692395260160792E-002
 -0.199017432745383       0.872933946728644       0.722201851013629     
  1.885549802203169E-002  8.567542644862854E-002  0.253969986477414     
 -0.449772635678083      -0.185719278026215      -0.402739854432962     
 -0.362518501057831      -2.439989251780027E-002 -0.342570147156399     
  0.400794136355648      -0.219910652458201      -0.258849838552206     
 -0.187647975038258      -0.782879621238903       0.260513971890983     
 -0.199620590524912      -0.168581490636241       0.258335590009526     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.974857640290491        5.61070084131516        9.79874122445486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.12331388837478        11.9331474263817       -4.69649713107079     
**************************************************
     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
--------------------------------------------------
  2.205731544009881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08681723753939       0.231510594022858       0.101011256147934     
  5.092950500657605E-002   8.06371464915192      -1.291707430871734E-002
 -4.078517718941101E-002 -4.442208255477340E-002   7.85031062625501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63593036689040       0.701979620119633       0.341942834779816     
   3.74431411545464       0.526621093554461       0.314376678613287     
   7.75328873734199        4.73256936482135       0.288855512976240     
   7.28026231237488        8.23823638518275        4.33986224234484     
   3.71026117584502        4.59167548058593       0.391477122325656     
   3.22493939792499       0.125176643069027        4.20542661627612     
   7.31040522631928        4.25355199915762        4.19897830433582     
   3.21733114618845        4.09426672941520        4.25194713759069     
   1.44080685843166        2.35884779122919        2.17954698900957     
   5.46135415239615        2.40650605764571        2.36469222731830     
   1.40707055760221        6.32998894571000        2.30142491875065     
   5.44361151186604        6.45228908826999        2.30610050037769     
   1.42080169327121        2.24396932123494        6.22886414889984     
   5.48007099812808        2.40339081593023        6.24395818684269     
   1.49215538268305        6.30269927862863        6.24397770318557     
   5.43020553904536        6.40469640825179        6.22234442598680     
   1.78787986061210        1.92471943568265       0.286473172109657     
   1.04684708676436       0.154866696358963        2.59963036825444     
   7.58558070051902        2.81086825080181        1.93032159419918     
   5.11564186738307        2.63066462420325       0.327431410856626     
   5.74052956191247       0.472522228540795        1.92171485147262     
   3.36763532692050        2.09626754521824        2.56551861982164     
  0.983506100245623        6.59124023004273       0.321062923055509     
   1.68856203250501        4.46020480574559        1.90590234263932     
   7.35111489160940        6.08901092059283        2.68704402616559     
   5.65114417200347        6.05314714695087       0.459523358210935     
   5.11919866634870        4.25233755680287        2.66486566145446     
   3.54273025411149        6.80013573454555        2.05779632706181     
   1.17274913884282        2.60466456737563        4.21834409052805     
   1.01799718032119       0.134167184956980        5.95218932800246     
   7.57362375350348        2.77513506334763        6.65816840545129     
   6.00688041857774        2.14607242368388        4.34505077912320     
   5.77514716213288       0.343455037442209        6.50795344341740     
   3.36821921124693        2.05253545389597        5.92566934198097     
   1.78385046136027        6.07160158382810        4.26753749023589     
   1.69124036816828        4.41159988606160        6.48024616377665     
   7.26282015782797        6.04135840422530        5.91789262011378     
   5.25292563302144        6.90463926269523        4.24893462343491     
   4.99999661946310        4.31494346697537        5.94903278553925     
   3.53357582870421        6.76299406538502        6.52491906602015     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.855388412783     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.154321818640283       0.344030765834920       0.398022328061311     
 -0.118157624482050      -1.576942362666059E-002  0.104511346859326     
 -0.199310706206960      -0.266543985018706       0.455723799913290     
   1.20933048083247      -0.504364557521429      -0.169377987040226     
 -0.555454849965754      -0.286483597555682      -0.454993757433096     
 -0.868466827333602       0.343427992721299       0.185887987498060     
  1.917006286301046E-003  0.351909649737893       0.459435256773413     
  2.997648105848730E-002 -5.665600979522514E-003  0.434890036757385     
 -0.265671482477537      -0.692667012077029       0.557578581083750     
  0.201553680650699      -0.685275173918556      -0.757661906050036     
 -0.264504934254606       0.461014458464114      -0.345883396872376     
  0.539679433610427       7.309743535334561E-002   1.00069214771007     
  6.766951099275990E-002  0.143448843347320      -0.552935377452880     
 -0.172482347667635      -0.146805725608949       0.155610250723103     
 -0.537709647857500       0.544717360918281      -0.353537255793389     
 -0.216019029312983      -0.392528522709449       4.798954109467185E-002
 -0.326856390375628       1.682032792739684E-002  0.282481847411292     
 -4.610743715125430E-002 -3.913684287682562E-002  0.111615625723849     
  5.363631330883591E-002  2.224014098637236E-002  0.191246357538331     
 -2.192690471249861E-002  0.123948932974222      -0.160854809240602     
  0.171791513981810       0.663433793218971       0.398367911257506     
  0.102995434016904      -0.252387626583589       0.317380014846885     
  0.153096898085065      -0.130114477111313      -0.279441225858175     
  0.491953210493028      -0.192806190215803       0.111721789884354     
  0.122017243468319       0.217002121372243      -0.165439262506041     
  0.190987298808915      -0.256088351094860      -0.928891412783872     
 -0.160922591111669       0.436482084348487       0.135087310765372     
 -0.195249192092966      -0.293569140206327      -0.281304367091455     
  0.126468731480711       0.282507474391726      -0.217578219568898     
 -7.437896946699452E-002 -1.215760021450172E-002 -0.248443012660882     
  0.242173277421982      -0.164771755718334      -0.134746311328809     
 -0.680064127085976       0.346425850520047      -0.251321369753181     
  9.530024518781503E-002  0.820221676948793       0.420077505125285     
 -0.390913127532197      -0.441762470778530      -0.475847031053007     
  0.271921727839547      -5.897246394360964E-002 -3.445971691726465E-002
  0.432566394958902      -0.230536594677145       0.412959773241630     
  0.521116957415528      -7.787894408861699E-004  0.146266784170235     
 -0.446287214099350      -0.241331204737342      -0.473051312414063     
  0.168896511602463       0.344391849830396      -4.534907874502164E-002
  0.197145184141250      -0.201845123454652       2.364367477584974E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4311255051222       -9.17322985706052       -14.2230217054738     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.50733855685384       0.596498590063468       -2.76927457455483     
**************************************************
     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
--------------------------------------------------
  2.205731544009881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09082382081863       0.235160762018294       9.802150600687251E-002
  5.092003522691309E-002   8.06519818707857      -9.268121934920340E-003
 -4.078012957046151E-002 -4.441658482835797E-002   7.84933906306871     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64461003500332       0.706611240749190       0.336133714066321     
   3.74243768097003       0.528245174563064       0.314092233656678     
   7.74861233884246        4.73646371924234       0.288600541030246     
   7.28631951745265        8.23888218318834        4.33437891523023     
   3.71097903753673        4.58103660884029       0.393571959544462     
   3.22170714261802       0.130108173495755        4.20815096933701     
   7.31505353015309        4.25347822937522        4.19750850143057     
   3.21700695982927        4.10008049706877        4.25281938378672     
   1.45185986344283        2.34606931368048        2.16680423643554     
   5.46965635952411        2.40992780607674        2.35344213365746     
   1.41808604485072        6.33468638069037        2.29815651615560     
   5.44353921835285        6.44874274946772        2.29844509552729     
   1.41674228405121        2.24979898147787        6.23145001947328     
   5.47417740004781        2.40081928718215        6.24119554383795     
   1.50581350309902        6.30390926982617        6.24345256200548     
   5.43110564605760        6.40051564953198        6.22737380699432     
   1.79018845398923        1.92908953072936       0.300095306656479     
   1.05190990329309       0.130158109605754        2.59702308783618     
   7.60593898160712        2.83962804026726        1.92503706848890     
   5.10554381481541        2.63383098333308       0.343452503832877     
   5.75914741625141       0.490717024162192        1.92050423857609     
   3.35812828978018        2.08326227715507        2.54473932595634     
  0.980176885858830        6.59203422144562       0.314919132747899     
   1.68738883755014        4.45635703368788        1.91022905808479     
   7.34720525868734        6.09129211701980        2.68084570963423     
   5.66491157729026        6.06776036218813       0.436179575568631     
   5.12297126020829        4.24078411588498        2.69054930619329     
   3.55358485837199        6.81272540769885        2.08741426231585     
   1.17661039972339        2.61829784204509        4.22504070695411     
   1.02904375672016       0.119413097592628        5.94876866330791     
   7.56876139191911        2.75901575567338        6.65584431329967     
   6.00950394952472        2.13931325250514        4.33497280064803     
   5.76182529475857       0.365776849867133        6.50894620405055     
   3.38597741990044        2.05544154708986        5.90035767654213     
   1.80006089534863        6.08019065727436        4.26768581989502     
   1.68009095517388        4.41039929179209        6.48570406599440     
   7.25563032911668        6.05712307966419        5.91299558737168     
   5.25011274018643        6.90596109294466        4.25970900070167     
   5.00351818314912        4.33342386627314        5.94921651078364     
   3.55800998443851        6.76162757244282        6.53075608748258     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.860575633385     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.992962409493947E-002  0.276455832022835       0.354352582569720     
 -1.419151911759938E-002 -7.014185275765494E-002  0.136025689236626     
 -8.949580500025235E-002 -0.212857163872753       0.428170437001917     
   1.07158367418429      -0.572764957089416      -0.114546064284088     
 -0.583473868235220      -0.201836883931342      -0.461563448914539     
 -0.735773651192044       0.313750876970186       0.187705060449260     
 -2.470282868968670E-002  0.381153280835872       0.425173345804561     
  3.713966585501903E-002 -3.932409733747018E-002  0.387990932765835     
 -0.423525992177981      -0.431676486726502       0.864810288821020     
  0.222255610371921      -0.774759505860691      -0.546516472480613     
 -0.298402681857547       0.161885335447745      -0.349716470963471     
  0.656086376131001       0.185742162084843        1.16410622284661     
  0.174010178861658       9.439565407995508E-002 -0.629260417131478     
 -0.140435641388781      -7.001690140245662E-002  8.112549637236617E-002
 -0.596765170180294       0.476860265722966      -0.307471232936825     
 -0.123533540343746      -0.201857201696553      -0.107236627610478     
 -0.279184145187930      -5.921864754002903E-002 -0.101026749524482     
 -0.118332285642371       0.301309664145689       0.115004556919168     
  8.355741331098078E-003 -0.124427243273134       0.186358389639282     
 -2.937592929430983E-003  0.188522087727517      -0.280238718726972     
  0.148116371216122       0.535026170068764       0.357133292253950     
  0.180290139647809      -0.232415139015270       0.385234356894381     
  0.219829905853176      -0.140781294439134      -0.206517379530304     
  0.584378822451113      -8.069073646590788E-002  7.594632389500662E-002
  0.142977610945643       0.195733023909020      -0.169128955439445     
  5.161384966922893E-002 -0.313750868477631      -0.649411344738236     
 -0.188763944206434       0.564304079296752      -4.248219893351878E-002
 -0.245343259393375      -0.343758170188033      -0.526872383923381     
  0.130504105798270       0.161156804171014      -0.283336421409932     
 -5.651751514702242E-002  0.165827971261590      -0.234359968823930     
  0.286272376427067      -8.658584995969701E-002 -0.101920853626693     
 -0.649378887770202       0.396379832075875      -0.289207101518358     
  0.165043675990354       0.737583135509328       0.419544324354711     
 -0.596691848572672      -0.373281268237435      -0.277809603114188     
  0.217730801590321      -0.117123578922305       6.702676089189659E-003
  0.499282006655202      -0.218791095313186       0.415085447376024     
  0.657304636293853      -6.413376146733679E-002  0.118528937228462     
 -0.374444870209554      -0.224527354762087      -0.533098194958534     
  0.174318385892920       2.844894893664878E-002  1.634208339308581E-002
 -0.139133390191223      -0.198540980266771       8.886303098477860E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0690051181263       -6.78596931232719       -15.2525386010590     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.27548450239173        1.09682931191817       -2.44616818623126     
**************************************************
     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
--------------------------------------------------
  2.195567784281298E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09557401674376       0.239514761658933       9.419638772786609E-002
  5.090403379645936E-002   8.06620787180537      -4.932542861867152E-003
 -4.077364500446948E-002 -4.440952201913165E-002   7.84809091703072     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65375865181041       0.711734879496738       0.330169857161133     
   3.74022052250986       0.529744833180854       0.313734361366274     
   7.74408421309549        4.74032752374993       0.289420939515939     
   7.29533293147188        8.23842830135027        4.32835157081292     
   3.71033134502813        4.57045120750777       0.394780732590548     
   3.21704311421697       0.135786559665181        4.21065589787894     
   7.32023481666212        4.25409685044059        4.19618634631366     
   3.21693213491586        4.10546846262654        4.25413986074367     
   1.46073150461969        2.33073355413379        2.15776187817023     
   5.48007625928585        2.40965282857781        2.33916308230267     
   1.42824751002421        6.33896742363060        2.29395755706194     
   5.44720719555966        6.44497882111562        2.29499529868014     
   1.41441577753389        2.25645687946865        6.23062409872285     
   5.46774385794394        2.39809274724432        6.23846410306026     
   1.51550453461238        6.30624671107263        6.24176973502386     
   5.43092055215037        6.39632273945822        6.23058652628883     
   1.78781156927130        1.93365892927755       0.311144748270327     
   1.05263272288559       0.110843495686417        2.59453666699347     
   7.62730430271124        2.86880212178252        1.92373621408214     
   5.09426592446529        2.63982619399685       0.355916257363000     
   5.78020044515434       0.516661525950886        1.92518237041158     
   3.35155661897100        2.06677778492414        2.52854569273780     
  0.980070692300435        6.59138281478858       0.308285139847987     
   1.69360248294099        4.45125645478610        1.91624574908832     
   7.34550058055933        6.09830766035122        2.67262872970508     
   5.68020349019750        6.07699741626982       0.402841662908277     
   5.12427484718596        4.23740501464577        2.71659971801526     
   3.56471363369108        6.82055762003575        2.11073497158878     
   1.18112138857141        2.63329421268893        4.22567312385117     
   1.03976641695468       0.107402361817609        5.94198181782789     
   7.56610542349403        2.74012981188813        6.64960239234736     
   6.00334385883574        2.13781608275056        4.31850064908600     
   5.75238081233218       0.395901358681205        6.51512225244863     
   3.39938860005475        2.05306068595911        5.86930506171245     
   1.81724195644672        6.08821844900475        4.26774751989938     
   1.67594466730681        4.40627846979943        6.49671385759369     
   7.26164953006425        6.07332716191882        5.90911012607259     
   5.24032758842427        6.90377589322001        4.26534702483284     
   5.00958460494237        4.35617760614618        5.95059215825724     
   3.58084265669548        6.75807109629548        6.53726442454714     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.878465213202     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.291734491372670E-003  0.212734364064712       0.320922660620702     
  5.434380475156143E-002 -0.102157281196592       0.182250001297607     
  4.979580481161072E-002 -0.180528637698512       0.380397376178201     
  0.889272871328759      -0.552809611565319      -6.308367728486453E-002
 -0.632268672985684      -9.805562052628965E-002 -0.436174099471286     
 -0.617739972278064       0.293041665912098       0.157317243696319     
 -7.876469480895250E-002  0.373316691749391       0.377336517785620     
  7.861187408765284E-002 -6.816395304079849E-002  0.303025997719320     
 -0.534395439056274      -0.147652428227187        1.14382545010074     
  0.191117520349521      -0.614223634377009      -0.251588063419632     
 -0.283917340317401      -0.149536888683750      -0.343065778371750     
  0.670722236452202       0.232822749282485        1.11918089460372     
  0.221514388831192       4.662547830683967E-002 -0.665304235454467     
 -0.102605804524654       6.484113624849246E-002 -4.199576783165840E-002
 -0.638220997258897       0.326911848421619      -0.255094685777698     
  0.100879522618294      -3.199949762693596E-002 -0.286568143729860     
 -0.196052202411171      -0.164207097375505      -0.481193726225296     
 -0.179471804394695       0.587952014202912       0.116750493129288     
 -5.963612507880033E-002 -0.248880646085780       0.153520802948402     
  2.577479196351056E-002  0.212734647243131      -0.317381987332035     
  0.135682185260364       0.270515068381275       0.251779545707053     
  0.212219267278316      -0.225433687465069       0.416506290936685     
  0.255146728493428      -0.129630310253854      -0.115425188428537     
  0.618979545403293       5.689967441578674E-002  4.866030147107448E-002
  0.153665769752301       0.170888431904470      -0.159731888001387     
 -4.583269539075392E-002 -0.292999094469909      -0.214858180163464     
 -0.176653987235102       0.563502328922489      -0.243928897143262     
 -0.248920850059587      -0.344905158647227      -0.751532512362452     
  0.111610617538626       4.207862244973923E-002 -0.275382618718214     
 -4.589465674766469E-002  0.321141730062667      -0.221679430381735     
  0.282310770130688       1.432237318054284E-002 -8.877758529810620E-002
 -0.533814741300704       0.362116874576839      -0.299178433577119     
  0.199471572651397       0.588836597890151       0.367079087980940     
 -0.693657489054320      -0.281055455861983      -5.468135019133765E-002
  0.141678880075429      -0.164691183546730       3.455672523141443E-002
  0.529551211703904      -0.155364999945919       0.377244569490449     
  0.622726560148559      -8.026079454120703E-002  7.261732271400832E-002
 -0.216700253687277      -0.175463913369137      -0.447130624080168     
  0.187584326260981      -0.365757275607190       5.371773578919675E-002
 -0.458283859801018      -0.154092636158878       0.141699383656501     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3761635608931       -5.87807324488533       -16.2532006977119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.14209614573853        1.71481199297737       -2.31286494156989     
**************************************************
     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
--------------------------------------------------
  2.195567784281298E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05334627436262       0.197195121233240       0.102349968558373     
  5.077749448079078E-002   8.06652768340233       1.998313377300448E-002
 -4.043814332631944E-002 -4.404410290724194E-002   7.78351372086315     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76236221373222       0.367592455691877       0.299364336857691     
   3.87328578312331       0.260174745034270       0.272810307023438     
   7.83418391049805        4.35414377602279       0.324339675744456     
   7.40423606207961        7.89450981438830        4.20176978080503     
   3.71089044056267        4.34614745179167       0.160600985320560     
   3.31648142383839        7.95898128351128        4.14409007940767     
   7.42220370714423        3.90001698619223        4.20846208165977     
   3.35330015759943        3.90458017810974        4.07525530906841     
   1.58781706520775        1.98671672647492        2.09688876678972     
   5.62568803792123        2.07957059080019        2.18765436138131     
   1.49227340309280        6.03946502208024        2.16029625771621     
   5.58117789509757        6.07191748503647        2.17057570193211     
   1.49696461117305        1.99347406783982        6.00353021729183     
   5.53110725830935        2.01843288131280        6.05461846288491     
   1.47911572725820        6.03820676862092        6.03740607935929     
   5.52760845099182        6.06015452525909        6.06152249591212     
   1.83358837806522        1.65328526144088       0.181335888697332     
   1.18436248093363        7.93233401044627        2.54378348585832     
   7.60963924630361        2.46437150682355        1.80816216933437     
   5.11771905605458        2.34827101611199       0.161814577009553     
   5.83508373474840       0.236117405353338        1.80819297216085     
   3.59658879579122        1.71075185170914        2.47549313445930     
   1.05628949605774        6.25807274803135       0.220816793711889     
   1.90361156070560        4.12053952491401        1.78876742777591     
   7.55297197822438        5.85854176150516        2.54746067652076     
   5.79007651819110        5.63149587609554       0.240904979550256     
   5.28110179372723        3.98374486609301        2.53760285433494     
   3.61315497154053        6.48244942488916        1.79176052046574     
   1.31037256397115        2.35454223908106        4.02586882661444     
   1.22011506762363        7.93128308318244        5.66412796567349     
   7.66998797978567        2.42375242112161        6.49882621202852     
   6.02643473494334        1.80625091661792        4.19311124944790     
   5.82965669398301       0.184032176029192        6.43124366055669     
   3.47718265694295        1.62142805487528        5.71960517970320     
   1.92853168745344        5.74778334119374        4.12893128614372     
   1.85636105234415        4.13928491773953        6.34144633682025     
   7.44919828642152        5.81890698563445        5.74869584264099     
   5.30666955853219        6.55731499259998        4.11438215807050     
   5.14533528215346        3.99854455946726        5.70680450351825     
   3.67779249995666        6.43779239061100        6.43201810307069     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.958429717306     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.256769240029895       0.503234969392455      -0.280134184685130     
 -0.484088494716824      -0.128012883524900      -0.559356734970113     
 -0.175181943564001      -0.329643048132409      -0.296501898965606     
 -2.839645632221405E-002 -2.141142210841833E-002 -2.216728215110861E-002
  9.657557550213274E-002 -0.313777172133872       0.173703450221280     
  0.104284744516589      -0.244474239269201      -0.200902102587043     
 -0.779167824864649       0.520696536562943      -0.249281083033674     
  0.676409752953132      -0.615720257939997      -1.934711688331309E-002
 -3.677148001109667E-002  9.152978314288616E-002 -2.880649394481466E-003
 -0.717592652990279       0.898759450257658      -8.329997934886098E-002
  0.862251310439205      -2.873688380777892E-002  9.642776119585141E-002
 -0.355896633945042       0.340102461336177       0.408676192436748     
  0.903054287514569      -0.455600608728061       0.464834666594933     
 -0.354359493535232        1.14919414134665       0.342469055275372     
  0.420860965229772      -0.172764366220730       0.144935311393435     
  0.147125256288138       0.277785347194694       5.287368909456353E-002
 -0.107232161142504      -0.208335493553951       0.242538722419119     
  0.203389127459461       1.977280711071097E-003 -0.477398103943577     
  0.432877006067999      -6.761282276143504E-002  0.464655310863555     
  0.270315219729906       0.368649916889671       0.102360380365322     
  0.708273394996402      -0.642813663891307       8.738800494836127E-002
 -0.738569988584508       3.801723710883350E-002  0.112352416205451     
  0.267639509623667       0.196858328040248      -0.543356237785617     
 -0.299075263786671       0.338544590721490       0.291281118228768     
 -0.603942112194675      -0.341592420063968       8.139071619366470E-002
  0.414713270332996       0.374607881350234       0.151920430429882     
  9.373440116271337E-002 -0.122884957647885       8.993974365772807E-002
  0.206524897230112      -0.581703124967607       0.469371021541720     
  7.120411669956658E-002  7.817539963907420E-002  0.112769153196539     
 -0.172985702213106       9.977651024506722E-002  0.345341785880631     
 -0.160726610518926       0.328313945242454      -0.434722929434927     
  0.209837973598209       0.100916918197878      -0.214899684134302     
  0.583257326786898      -0.948996543461901       0.111998065115362     
 -0.740163552254478       0.503781882952671      -0.115847562015098     
 -0.136427284898873       0.311919970281946      -0.249041546286125     
 -0.225933693776295      -0.371194864710876      -9.720814902942350E-002
 -0.147037417152951      -0.179349192950333       6.415524473744741E-002
 -0.153568681562697      -0.149096580064646      -0.194292977527611     
  0.284981530671462      -0.214063247052208      -3.975702508874079E-002
 -0.339743899765670      -0.245406332224952      -0.274468054208821     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.68500058636702        4.46341369740192        16.9239455887605     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.85037524015709       -2.36514400636108       -2.28990673827322     
**************************************************
     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
--------------------------------------------------
  2.195567784281298E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05761208153352       0.215280524133875       3.270100289429814E-002
  5.036569070885231E-002   8.07147705985952       0.105845780325955     
 -4.056797356611087E-002 -4.418551039952427E-002   7.80850338084825     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120934228560678       0.106503077049646       8.350560557903744E-003
   4.33305502093939        8.16920765641497       0.215239479614068     
  0.197746923272191        4.08946459415131       0.155658824504950     
   7.82762493739083        7.82043867935527        4.04828506206303     
   4.11180480591544        4.15091435092268        7.86087852006625     
   3.69098229532690        7.75566452164635        4.10885081192631     
   7.72320807068081        3.94575804305214        4.04805440173951     
   3.70265648001753        3.77917817380549        4.03711976736296     
   1.94052032029625        1.87652265164227        2.01819475276200     
   5.90861235019886        1.99491718547116        2.06780427950538     
   2.02065106501330        5.98630529104893        2.03795769380640     
   5.95929275271199        6.00506157002307        2.12466541951152     
   1.91664905128497        1.88085455874455        5.94992196177102     
   5.98206906006850        1.94854031884002        5.93457213761365     
   1.98950334044252        5.93801385372475        5.96110845079958     
   6.01284585424579        6.06600839307163        6.03409615759532     
   2.27404783706755        1.43412214679493       7.601145989998899E-002
   1.62036228382373        7.86746384531403        2.43545711129139     
  9.655113500599714E-002   2.18389374738631        1.65180284481181     
   5.49558235466644        2.17580679220101       0.133266332536645     
   6.34084305520120        8.15545217759938        1.82500553582977     
   3.80628117521837        1.54868325154735        2.44971059289555     
   1.53901406350296        6.19040254508173       8.894765458588336E-002
   2.25288171230493        4.02316437624432        1.74091661959985     
   7.89074501652779        5.74104796436217        2.36926660235056     
   6.23918541913933        5.58767734953748       0.152377627701561     
   5.70693964332004        3.87420724834245        2.38593630050562     
   4.05994245249810        6.26025349974567        1.83188538634154     
   1.65148819653143        2.47220788310859        4.05793589101285     
   1.64172445449941        7.81860464752169        5.68087974925839     
  7.386102252654189E-002   2.06277085866901        6.35195917515137     
   6.40067768762249        1.74857946721921        4.01649496359606     
   6.26129161198701        8.16362703826863        6.41287848353630     
   3.76371285159370        1.68499865339190        5.53518962345240     
   2.24371967640046        5.69062570764661        4.02421057521337     
   2.27459635834711        4.03807520459411        6.26482853848227     
   7.90310323334245        5.76358665033705        5.66686430701569     
   5.75508649885107        6.39070937208288        4.11471383178802     
   5.67166438220179        3.84280979348182        5.62874766380376     
   4.05523293800265        6.28953919352576        6.32432904365862     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.055368700130     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.111181888402951E-002  8.098205793578046E-002  0.460222186664190     
 -0.618436522115064      -2.502040069614083E-002 -0.121358372309275     
  0.117782792782833      -0.306760280412035      -0.191985642375934     
  0.126710046412780       0.131309717815227      -0.104991374531132     
 -4.101142056100122E-002 -0.185974942901671       0.237575982522933     
  0.371379335484130       0.844882750331552       1.551190235993907E-002
 -7.715185634494749E-002 -0.217843832789414      -0.149924515984806     
  0.500362563723681      -0.665188305902820      -0.172983752908616     
  0.177526846926723       0.335840575577066       0.456276678698196     
  0.546563410597003      -0.233930098363925       0.380675140009643     
 -0.806336170149613      -0.672467907971607      -4.011022571547525E-002
  0.592408760265587      -0.110358495289301      -0.110482226263484     
  0.371258996983767       5.441562831600327E-002 -0.100974692750228     
 -0.553400092245787       0.783352776398490       0.168443303460871     
 -0.785149058694905      -0.280958045026656       0.699755981551438     
 -0.300164912641483      -0.622563163141539       5.198677307144482E-002
  0.108940501110215       0.123670121686095      -0.106431864530546     
  2.763477415685552E-002 -0.127543324490662       8.004594701874976E-002
 -0.369392743392618      -0.117344665270281       2.797380694320589E-002
  0.129441009324191       0.507207038871385      -0.335893885920674     
 -3.903816746330536E-002 -7.048138241933799E-002 -1.234860520031748E-002
  5.221903649567507E-002  0.103527522025496      -0.138356229294587     
  0.296381919527318       7.181082608835351E-002  0.358319923567818     
  0.429785729033456       0.250644244800611      -0.309320770211382     
 -0.203905670874110       0.151716020733389       0.263406361471447     
 -0.292880071727501       0.340631974789364      -0.211396310103969     
 -0.488760608126046       0.278301180900421       0.118060110712270     
  0.235245026642213       0.220116768181456      -0.117216634420148     
 -9.141380820992059E-002 -0.617037519112354      -0.534216684262947     
 -8.262221118708579E-002  6.943582181889017E-002 -0.343810307743594     
 -0.813128919076622       0.418055346322586       3.615042359448514E-002
  0.235680148173785      -0.299277298557704      -0.303002411053605     
  0.268356240903431      -0.416112371664136      -0.136035414610294     
  0.643355369198393      -0.441413343883874       9.500098775912862E-002
  0.304216746637887       0.155384680961687      -0.211926158307128     
  0.173215662718118       0.105284824865171       0.320977392468024     
 -7.592424323787257E-002  0.137486225671357       0.169098717279729     
 -0.211825439937012       0.175030749692928      -0.388712848531717     
 -0.126749749147965       7.515309396216724E-002  0.191443448556806     
  0.189725454122680       1.918033266200784E-002  2.543865016598667E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.55322344959566        1.63869907152051      -0.189650523720732     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.33911491065258       -5.99491447817589        1.40462124475794     
**************************************************
     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
--------------------------------------------------
  2.195567784281298E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05781352578330       0.209221524790874       3.458001545722484E-002
  5.039290425300628E-002   8.07620349030194       0.106349492898536     
 -4.054689943646513E-002 -4.416255704265632E-002   7.80444704285242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.123932696403648       0.105056693483123       1.152110767038704E-002
   4.32987520308516        8.17104488732276       0.218131748356729     
  0.198070488909738        4.09886178512336       0.159695243248205     
   7.83094914516606        7.81943196711142        4.05312479494621     
   4.12315362708424        4.14451973781580        7.85659118383518     
   3.69254817758734        7.75833928098748        4.09882216108517     
   7.72025098605314        3.93773419188853        4.04683121337330     
   3.70481973513347        3.77906701540842        4.03898271289023     
   1.95904634648203        1.87267655721970        2.00433162623197     
   5.91773107945359        1.99019202732144        2.06457095276188     
   2.01100542743545        5.99384772148491        2.04821444566154     
   5.95920744914299        6.00494896256052        2.11939118537466     
   1.90602701982167        1.86944217844400        5.94815734052527     
   5.98242019221126        1.93043814434448        5.93173603490008     
   1.98041860183463        5.93490086410218        5.96391193813707     
   6.01111163200930        6.05971234307188        6.03156023311529     
   2.29259967622388        1.43801416156606       5.783490497436265E-002
   1.62648755898337        7.84484332003040        2.44981798880088     
  0.121754964229458        2.20204380236796        1.64967278010268     
   5.49850022610544        2.17586921089730       0.116459160073453     
   6.35276386727683        8.14045988454302        1.81052851643163     
   3.80031728765652        1.56366385949979        2.46941533530684     
   1.49862703527549        6.15561426158895        7.88521661938765     
   2.25175472524625        4.04943224360619        1.73511340435257     
   7.87629060468097        5.74158050967647        2.37320521184142     
   6.25389673234929        5.57708859572453       0.145517830312598     
   5.71092335227401        3.87377670213612        2.37522135862801     
   4.06610433454632        6.27858856518461        1.86795572162965     
   1.65788208802599        2.49198523532982        4.05961780192200     
   1.65713083288182        7.82275738956626        5.69394193976122     
  7.044281797369251E-002   2.08306628616932        6.35816655015784     
   6.39956921468249        1.74412273033912        4.00351899708613     
   6.24136266244101        8.14856049861025        6.40236803954408     
   3.78189348979009        1.68510674918431        5.51799516408199     
   2.23489087416345        5.69374056144598        4.04178430045239     
   2.29985820527654        4.04005047196039        6.26959386882027     
   7.88939432871642        5.76441909766571        5.65915919357456     
   5.76187092581090        6.39460049072456        4.10143272763962     
   5.69476796867993        3.85115773993838        5.62075517572332     
   4.04825101981631        6.29216795863270        6.29875237311412     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.010553696207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.826810201316934E-002  7.142731061080630E-002  0.390425558700910     
 -0.551418176504522      -0.138561525745165      -0.256007003190333     
  0.188425504563515      -0.349494455861563      -0.226436242589875     
  5.626084946959387E-002  1.315056308362901E-002 -0.101121486279704     
 -0.122533147696623      -0.135283268366891       0.198058905175785     
  0.450752194214263       0.724164684911754       0.214494400762952     
 -5.657554352294833E-002 -0.133118354443490      -0.149109086001032     
  0.506812887163394      -0.600605793407510      -0.114900855155582     
 -1.814854716237220E-002  0.521313995970732       0.600032333230816     
  0.495921475596909      -0.224051495241288       0.273172470697742     
 -0.643859467719117      -0.926937838518126      -0.117326479739112     
  0.630209950982343      -0.103414836391169       2.970991216536463E-002
  0.800991804119717       0.229502977715426      -0.356754309665948     
 -0.610958936045703        1.06234449566165       2.996347422811403E-002
 -0.610399922214570      -0.234359674484416       0.644260618266349     
 -0.407188189102016      -0.598833392596746      -0.144897489018571     
  4.068119928897503E-002  6.509388383179428E-002  0.179897993182844     
 -2.196466787052019E-002  0.240672422745803      -3.355337978138030E-002
 -0.483619458881825      -0.290503132873879      -2.855233622073391E-004
  0.142778031314710       0.385078128008253      -9.530688506532062E-002
 -6.084332173842991E-002  0.159842653533586       1.762545131991358E-003
  0.228202725652009       4.625482398845449E-002 -0.338297997573934     
  0.244436578737089       0.118223139450785       0.500603699971826     
  0.478231806105639       0.181933801606532      -0.275659536519373     
 -3.539843252069572E-002  0.147087765762882       0.223452337600842     
 -0.484307051411007       0.421176482180553      -0.100925430614960     
 -0.477987757441039       0.203024168300189       9.289655081243589E-002
  0.111801704850843       0.208414299882286      -0.322375161191750     
 -0.142947422025340      -0.747511755405728      -0.526889372597369     
 -0.257364264128823       9.859480311176201E-002 -0.408362395269363     
 -0.803270846892897       0.218707147081654      -7.643263466777780E-003
  0.297334053524162      -0.341967472656461      -0.232918811827885     
  0.429665102609293      -0.321992920526068      -6.028948633304331E-002
  0.343353096472470      -0.409594956242331       0.200372751675980     
  0.275775312491310       9.974138931794568E-002 -0.358926570935143     
  5.701381564583004E-002  0.110588162358904       0.323391430148204     
  8.077271895424554E-002  0.157999185420589       0.200425552754747     
 -0.207252955168955       0.186875802687430      -0.290878482728146     
 -0.206852571856418      -0.118575641989127       0.218281798314497     
  0.360183019517216       3.847032686545450E-003  0.211604885266602     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.51241459613509        2.00686726395043       0.560188665790938     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.54047212090748       -6.29003252849408        1.77447125478045     
**************************************************
     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
--------------------------------------------------
  2.195567784281298E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05854053170868       0.204271676988837       3.682299887478119E-002
  5.042096846702102E-002   8.08072695618872       0.106440214892145     
 -4.052433110934752E-002 -4.413797624739164E-002   7.80010310247029     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.126979703986485       0.104432366802999       1.574072338640290E-002
   4.32665665492143        8.17293191477796       0.220521889977252     
  0.198775872046549        4.10809844702344       0.163075821437958     
   7.83429760319197        7.81938789618657        4.05693201001613     
   4.13397530433525        4.13829077426016        7.85217684470615     
   3.69495308799952        7.76304665164856        4.08882136751936     
   7.71789222823391        3.93050305213050        4.04637395347595     
   3.70797913147940        3.77861462162208        4.04062625481292     
   1.97671818252122        1.87159837423156        1.99261645277522     
   5.93018763618884        1.98426884715343        2.06239316306895     
   1.99839009941789        5.99834864749104        2.05864962459848     
   5.96168550686565        6.00510402630638        2.11324188015816     
   1.89884156184397        1.85869250918823        5.94489124402480     
   5.97994025033179        1.91776697545721        5.92915014204071     
   1.96907523349436        5.93151576870282        5.96879353306832     
   6.00752605158544        6.05164401598465        6.02784312576249     
   2.31218581113443        1.44511340600405       3.955719512024219E-002
   1.63045317646248        7.82749967495945        2.46402124330762     
  0.141386442746090        2.21751389605396        1.64624862279179     
   5.50642645973431        2.18156278254169       9.730400566132932E-002
   6.36203341833135        8.12858690380468        1.79553041130838     
   3.79895181232144        1.58084699510813        2.48526685337143     
   1.50230651830647        6.16696577107765        7.87781979515668     
   2.25694883409709        4.08010170206410        1.72543805312780     
   7.86242106503961        5.74334720007917        2.38290673068126     
   6.26036172744440        5.57532672225079       0.137900861158837     
   5.70750833806451        3.87797592595925        2.36509710961726     
   4.07479728119071        6.29761688483631        1.89883614219096     
   1.66262417582966        2.49921171588452        4.05589303029864     
   1.66968802339597        7.83043703334656        5.70046757028577     
  5.741732349183626E-002   2.10718547890689        6.36020445735771     
   6.40221564778575        1.73420882285634        3.98835920055360     
   6.22852368698120        8.12843146340646        6.39079323296806     
   3.80210568367867        1.68298648186762        5.50529375801683     
   2.23301019474606        5.69759813021022        4.05633117115490     
   2.32956753257808        4.04074332808255        6.27687948170924     
   7.87899888447658        5.76856324845548        5.65407775009942     
   5.76546596980768        6.40196395015681        4.08410562318606     
   5.71557653734140        3.85912441564617        5.61508783884463     
   4.04860446033442        6.29316645410178        6.27599134727733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.958514031503     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.636290684690852E-002  8.064548960861344E-002  0.296415362405082     
 -0.447051049780421      -0.251145187694657      -0.374120066519262     
  0.215282859693684      -0.374752211213685      -0.256902497655347     
 -3.497300746360673E-003 -8.385233076274508E-002 -6.519920216298472E-002
 -0.172520060846714      -7.093013911451065E-002  0.208533939385635     
  0.503055744350011       0.586197963023444       0.375306660552644     
 -3.947151746904141E-002 -7.559188699736580E-002 -0.138068108491928     
  0.498479568684922      -0.508366450232634      -8.769349717320266E-002
 -0.206552895249439       0.654722751367049       0.688260550343665     
  0.394853676096455      -0.132241155739048       0.126291397992780     
 -0.411477573569122       -1.07844380852336      -0.171922013033625     
  0.553558902383527      -7.471534457194845E-002  0.164920837818539     
  0.993829749841531       0.407377220813341      -0.556166284132687     
 -0.584737683646558        1.11064903457306      -0.104847096007510     
 -0.383141956840425      -0.145736122041861       0.526030764906409     
 -0.472061058341551      -0.512820627907244      -0.352244935161320     
 -5.071166970519145E-002  2.481002761303217E-002  0.469218490476465     
 -6.087764663105810E-002  0.573572498980047      -0.151098353224736     
 -0.534046618549255      -0.407927557382626      -2.465311852020162E-002
  0.141012571665384       0.213836759549512       0.169504057565140     
 -5.537256130602040E-002  0.341341621024211      -4.082619480380535E-004
  0.358078582726974      -6.148496491077716E-003 -0.510977201399308     
  0.159608947278928       0.156225722290907       0.593689441827686     
  0.462570919012538       1.896219249152923E-002 -0.215879643786372     
  0.174530409248925       0.105219337278505       0.149818624534591     
 -0.548722757812165       0.439612336052944       3.837807750735574E-002
 -0.406026870100083       7.449404755491248E-002  9.061255665456609E-002
 -4.472243974948476E-002  0.211806795625276      -0.509562989321188     
 -0.174195874709862      -0.794067513184867      -0.484789880579619     
 -0.394322395433363       8.038116342817821E-002 -0.416870437814367     
 -0.598373836002004       2.984121208828246E-002 -5.662199630759474E-002
  0.316387572357033      -0.305040258237536      -0.115574785333251     
  0.525801079479050      -0.129810740857689       1.950652869278790E-003
  0.102414165447153      -0.366262529652138       0.268762962903113     
  0.221368546529186       2.559997521251071E-002 -0.454904622854537     
 -0.120789051263987       0.103457780043504       0.269971771593397     
  0.196075126316434       0.125730247162205       0.215760221378958     
 -0.175436408975792       0.160211547215269      -0.148146881431296     
 -0.286580040663630      -0.206551905291469       0.197120883148133     
  0.435022114631688       3.153523521734235E-003  0.357461313057738     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.55135101686899        1.00801647361637        1.82763345386695     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.62952076758661       -6.64437171701731        2.12831830289478     
**************************************************
     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
--------------------------------------------------
  2.216955538743447E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05970926464419       0.199425671898962       3.897132354240539E-002
  5.045680898357898E-002   8.08534580395822       0.105140406959436     
 -4.050172007392009E-002 -4.411334893542204E-002   7.79575094161385     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.129605025677154       0.103862933136679       2.063065605134897E-002
   4.32263749953653        8.17407601279759       0.220348334156842     
  0.200504668792295        4.11799602101901       0.165268527255101     
   7.83820609591552        7.81941113569810        4.05832567869707     
   4.14435133907815        4.13184011013683        7.84724987053191     
   3.69846109538273        7.76891106816549        4.07863204691428     
   7.71630533154977        3.92341365368413        4.04470310574155     
   3.71220841764851        3.77804837584912        4.04068065633069     
   1.99335263273232        1.87357137954031        1.98428077682421     
   5.94486221072922        1.97742564949093        2.05995057778756     
   1.98383357755909        5.99899901543394        2.06749670459472     
   5.96709293111699        6.00533026710485        2.10644436616037     
   1.89579066705220        1.84889180553529        5.93980092006258     
   5.97515518062893        1.91049809780773        5.92569505967284     
   1.95671497823687        5.92902452203462        5.97574280359529     
   6.00225561439195        6.04061391842660        6.02294016181518     
   2.29226159291074        1.41114271238584        7.81928797627541     
   1.63294822242137        7.81929111821100        2.47493586734435     
  0.151312864855905        2.22586011303918        1.64180301893891     
   5.51722274765824        2.18994670646911       7.678652180291294E-002
   6.37227142464626        8.12058238076301        1.78029668959733     
   3.80384438795405        1.59886613410253        2.49450189789981     
   1.51045239082004        6.18191280591647        7.87570731577976     
   2.26939868231392        4.11117297654692        1.71272656280612     
   7.85091563241590        5.74791239511806        2.39514527967666     
   6.25742172169489        5.58128726505932       0.130641611423022     
   5.69741273066013        3.88355166076716        2.35591329713194     
   4.08174371639554        6.31943866213630        1.92251860858082     
   1.66589274836984        2.49418059692632        4.04692233051276     
   1.67627303515832        7.83926589915150        5.69954765217112     
  3.847141062801474E-002   2.13076425881456        6.35842588444737     
   6.40791439231141        1.72005340769515        3.97228215449937     
   6.22311042108737        8.10720938116821        6.37792369929644     
   3.81908569166945        1.67555242336562        5.49764913504234     
   2.23534719684479        5.70254282582877        4.06880137879087     
   2.35883194304817        4.04173741584277        6.28738180124224     
   7.87577511796432        5.77628387010013        5.65150879444975     
   5.76585066565088        6.41011750390568        4.06645316210647     
   5.73082400057464        3.86438554455338        5.61060602332548     
   4.05530907683050        6.29409165778092        6.25680440706109     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.921704436980     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.157967659657874       0.120938204899773       0.191540476366294     
 -0.308519568431764      -0.346039722988565      -0.473170748603330     
  0.188127490440438      -0.422261113977388      -0.297729624382564     
 -5.526873560392184E-002 -0.148814195967128      -3.347489473917327E-003
 -0.199908122515012      -1.269948208677622E-002  0.253239778400013     
  0.528520586684377       0.444708301822590       0.487464251753856     
 -2.384726624702669E-002 -5.067641285910422E-002 -9.177194949522732E-002
  0.478930957147557      -0.412119337780695      -7.353241847353199E-002
 -0.398967351619576       0.709879817966242       0.716964256128171     
  0.277894032680561      -1.521289768230699E-002 -3.529867401305074E-002
 -0.158420438009084       -1.02646348862759      -0.164183498229069     
  0.329787352805762      -3.858835182698052E-003  0.283078770936751     
  0.982732323763961       0.558306633436318      -0.676333621083646     
 -0.486129430354758       0.969830090546684      -0.220760900404727     
 -0.135730725853574      -3.791310756391577E-002  0.352511688421503     
 -0.456416647357270      -0.354779235451747      -0.549803242148417     
 -0.162264960177982       6.324465029447829E-003  0.716445384936008     
 -7.524918651440562E-002  0.772096014504052      -0.252778047872832     
 -0.482322212903410      -0.428956229861022      -4.414332470019808E-002
  0.124266783555078       3.713851301570315E-002  0.435809739050928     
 -5.891551289281193E-002  0.453493727883624      -1.154261872923917E-003
  0.420790545976757      -5.394897466877148E-002 -0.628882283013761     
  6.469292468842702E-002  0.153844575890570       0.644878105477699     
  0.372951462634288      -0.216156186418365      -0.138231700003769     
  0.402713140000773       1.582854149519118E-002  5.144745219975819E-002
 -0.474858729205942       0.381824545597627       0.167862144064891     
 -0.287363778294675      -3.763119531106208E-002  0.112907111876677     
 -0.135939688058314       0.198302275476123      -0.656272459514970     
 -0.185955593804185      -0.750044903471066      -0.428223220004708     
 -0.467719883242269       2.815031081755236E-002 -0.372354219545438     
 -0.281901133044928      -0.112924127295630      -0.106174086166251     
  0.295072686500579      -0.201666211174579       3.209026358423986E-002
  0.562666000301974       0.129103647430702       5.343996935438255E-002
 -4.784713173762115E-002 -0.299350051231509       0.289372024899297     
  0.166301391417700      -6.408392561458928E-002 -0.538611159765316     
 -0.329274120916064       9.229254366781159E-002  0.162916091584069     
  0.229976329021464       2.401263681556508E-002  0.220566553348202     
 -0.120404516893134       0.101095143832810       1.234571874944282E-003
 -0.351424850393461      -0.227077298008870       0.135921018410525     
  0.392934339686703       4.547281582150189E-003  0.455050986358697     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.56426932201850      -0.540059518989437        3.25857165950610     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.72329673593489       -6.58489796664346        2.31734217986361     
**************************************************
     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
--------------------------------------------------
  2.216955538743447E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06059600445340       0.195608317069052       4.011456875849091E-002
  5.049861118321069E-002   8.09031690618622       0.103115785536032     
 -4.047995942838307E-002 -4.408964784451054E-002   7.79156246338079     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.131197484426704       0.103577223852971       2.592932293371016E-002
   4.31815780286077        8.17608681518879       0.217957164069749     
  0.202866082961612        4.12705106460333       0.166814043941677     
   7.84192918987979        7.82043120698596        4.05753233943060     
   4.15500796451114        4.12640234019307        7.84153481746642     
   3.70266455845172        7.77636364396386        4.06850682540932     
   7.71385048447128        3.91748630356113        4.04108995658009     
   3.71717747158709        3.77785568807898        4.04032516296388     
   2.00764171355192        1.87876498523115        1.97903550972671     
   5.95991434423536        1.97039798865909        2.05598876620273     
   1.96918042165194        5.99554395985851        2.07506871132747     
   5.97272935498562        6.00710073833237        2.09992751128530     
   1.89772635164852        1.84130874078105        5.93152081329180     
   5.96825642549677        1.90861191402095        5.92073985725487     
   1.94410458635286        5.92603952964681        5.98401022102358     
   5.99473450292942        6.02863521977485        6.01479119831008     
   2.30880213310532        1.42368300685224        7.80435445797465     
   1.63518446128530        7.82456522367780        2.48129923837850     
  0.151580501576156        2.22638414165257        1.63628415186083     
   5.53060017144087        2.20241475068109       5.969867591221140E-002
   6.38187552402868        8.11987472088352        1.76395339585537     
   3.81329999560914        1.61784774081990        2.49604182259063     
   1.55950128243629        6.24627081544897       8.884808014556808E-002
   2.28709174256420        4.13943425339125        1.69804369378647     
   7.84550571845368        5.75498079954730        2.40734912495118     
   6.24819796466165        5.59470142576086       0.123386845167049     
   5.68334975526138        3.88963792370005        2.34767192166229     
   4.08671174131995        6.34534618832811        1.93499862306198     
   1.66621791773357        2.48008847894300        4.03084472141029     
   1.67520907041208        7.84960231624825        5.69165935599985     
  1.625546615269988E-002   2.15325841556196        6.35458409258817     
   6.41738057159298        1.70414607633208        3.95802881441995     
   6.22677403817924        8.08917998439063        6.36292359322162     
   3.83339133950220        1.66679792676682        5.49480599848469     
   2.23910191752845        5.70753783239608        4.07577222052772     
   2.38317009494199        4.04368735847774        6.29948554826873     
   7.87714182534679        5.78547521814774        5.65083570430821     
   5.76429740468114        6.42126188514444        4.05005189727730     
   5.74021159068489        3.86968030023671        5.60623346863103     
   4.06685243121198        6.29560316798095        6.24214246495390     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.914492263611     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.222910230572951       0.198482351109253       9.105809612950178E-002
 -0.166211162712633      -0.412727247594293      -0.535163971121124     
  0.117698622007929      -0.477663673252277      -0.342638324966869     
 -7.023912573916227E-002 -0.172003424504667       6.602042777657223E-002
 -0.196779122259182       4.433765477488561E-002  0.338156488395407     
  0.507448761617492       0.327390454417535       0.531402618767282     
  1.312795220601641E-003 -5.472277114783593E-002 -2.824962449735489E-002
  0.447417221598379      -0.327614405745326      -9.711357430899233E-002
 -0.596897719230878       0.687809602024187       0.705364467410178     
  0.170297387893702       0.118229024033304      -0.169209245890270     
  5.943286433441394E-002 -0.715841918633626      -0.123358204899998     
  7.355759687107974E-002  8.801009790851365E-002  0.355675181948633     
  0.801412473373521       0.659766038560084      -0.687063116820636     
 -0.318543350582004       0.729835143386711      -0.300117932263720     
  8.151379368704732E-002  0.123962552717712       0.144061362479626     
 -0.327482737940285      -0.142121227028025      -0.674956417470414     
 -0.247269971578253       5.942408685250374E-004  0.855602618468318     
 -5.557833411497225E-002  0.734543220884213      -0.333280944720050     
 -0.354826762734505      -0.358197799656910      -5.578836422119309E-002
  9.318390240968076E-002 -0.141726591573600       0.630991147090286     
 -7.669368572815992E-002  0.494463796605093       5.925047536339437E-003
  0.433021333466070      -0.100903249065553      -0.676282821349099     
  1.919405151095794E-003  8.965297058442977E-002  0.609079453958540     
  0.242233356265376      -0.468809482122836      -5.517852420224958E-002
  0.559475579378655      -9.379302294708013E-002 -5.273506181669287E-002
 -0.319290380533874       0.271351252238897       0.287282889014953     
 -0.151496801838230      -0.123892486255573       0.156988580946409     
 -0.165742127687642       0.164828431597912      -0.737773591206090     
 -0.155095748547456      -0.638525835098988      -0.333246754577647     
 -0.458740665091614      -5.988865969477276E-002 -0.280994573685479     
  8.580501905381058E-002 -0.204256826316510      -0.164496033487140     
  0.225265551428895      -5.295952794508904E-002  0.158391984082154     
  0.528904414736171       0.394803397098284       0.102641022370640     
 -0.134551151155539      -0.224828875295836       0.269893498740386     
  0.129276626554191      -0.153791163351357      -0.552020616926051     
 -0.532088454933339       7.451572591859912E-002  2.237770432437317E-002
  0.196443239700149      -0.116046069384754       0.215711014280627     
 -7.026575095689989E-002  1.562187972251678E-002  0.114203501640050     
 -0.409173494387057      -0.216943646462069       4.893920022784493E-002
  0.244793721059531       1.129335446478110E-002  0.496754504046885     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.30646236363579       -3.28828835357341        4.07705702339207     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.95371723805073       -6.40618703894935        2.45737521409414     
**************************************************
     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
--------------------------------------------------
  2.216955538743447E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00995340870902       0.294122453530934       4.855875617019187E-002
  4.987538382478168E-002   8.01306261938044       0.129461790910273     
 -4.119217620493958E-002 -4.486537457747874E-002   7.92864959399322     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.271690240766611       7.234568625177855E-002  6.143345471563553E-002
   4.29108858781983       0.196245436788704       8.516437166952388E-002
  0.260231721394257        3.96633965973160       0.103033135742712     
   7.90013689808485        7.95334340655273        4.15253776815254     
   4.29162496605665        4.22793388708872       0.126030506595907     
   3.81515630741554        7.76250013769620        4.21300842942823     
   7.76504307295516        3.91866620548781        4.19932569302321     
   3.85662598232952        3.63705450009514        4.05017592474272     
   1.97258084014999        1.88132059440025        2.09528655257715     
   6.01394001029562        2.00804402074574        2.17025210694490     
   2.10323472918412        5.86854368725388        2.08076268031374     
   6.09811793859621        6.02094850168083        2.17755638071228     
   1.99588906928600        1.85431468853407        6.04544965255667     
   6.03656457028486        2.00110365466202        6.20377813776604     
   2.15295546117526        5.84967550054330        6.12697510229646     
   6.16201456030049        6.02131737858310        6.14119822243207     
   2.28899738051558        1.53695579703520       0.110192265288849     
   1.80091972987178        7.77957337668942        2.42298972205444     
  6.792919439246382E-002   2.11349458678184        1.75935978450876     
   5.62864139083793        2.33248945885138       0.262238359631884     
   6.45627367570608        8.20826431033979        1.85880627526826     
   3.95555608174254        1.65079272828711        2.53253121174553     
   1.77015076945518        5.99821281112050        8.00147473967045     
   2.42121616575334        3.98132950566043        1.71060040867157     
   8.00691268125614        5.81026987982405        2.48829321692473     
   6.32689272702990        5.48021710036036       0.239362154658132     
   5.75825447572243        3.96812046924712        2.46571672517441     
   4.20174042407575        6.28215558658146        1.83679955076265     
   1.71461303018729        2.14867519627775        4.09153112763943     
   1.72964411846781        7.72772571561261        5.73585647716418     
  7.313615502648373E-002   2.13569352017210        6.39046831436414     
   6.39585439459600        1.70979996842411        4.14639692641155     
   6.44351096309586        8.08127934341872        6.60868973223644     
   3.85366410851957        1.58308164207251        5.82700493108177     
   2.54375883668066        5.61724832925813        4.17215371544636     
   2.37144063834512        3.92708392930830        6.34970446250660     
   7.98760728013256        5.70576294215444        5.77715149743673     
   5.87040223287113        6.58278384245774        4.16940603022023     
   5.73476578282443        3.87463279858476        5.75339882688483     
   4.29320129434183        6.28726291446546        6.48925161540538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.725971235835     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.632909535176203E-002 -0.363475496691019       0.213669802006517     
 -6.348038188884275E-003 -0.616275642829721       0.300480692633750     
  0.870024852054756      -9.385645423760699E-004  0.292962637645781     
  0.587053976356255      -0.724282300568595      -2.767317110744947E-002
 -0.929399871939067       0.325756230297384       7.758504295105649E-003
  4.661154237727225E-002  7.405015940562333E-002 -0.188737103884079     
  9.695761271294917E-002  2.852210532638989E-002 -0.482449657682733     
  0.104566929876455       0.153839465128262       0.446881741253630     
  0.733395888150015       5.815367515276604E-003  0.114462844149097     
  0.228496065359967       0.655921036339652       3.976766974737066E-002
  5.208688486206745E-002  2.212097628719091E-002  0.577284181689104     
 -4.007919117078830E-002  0.352965707158399       0.236633356151440     
 -0.118581211693679       0.107019174670939       0.360603313309565     
 -5.146234821964369E-002 -0.146042333403354      -0.945931479270037     
 -0.412068206823173      -0.382424440139321      -0.884469925094836     
 -0.980191115438555       0.201292348427268       6.988048595295632E-002
 -0.213122579414022      -0.141795290247615      -2.324273668970811E-002
 -0.190635411765440      -0.251848119452430       2.196656150575431E-002
  0.293127387415093       5.786034227936281E-002 -4.395082220506349E-003
  0.177585633065339      -0.490719723449189      -0.960992404908433     
 -3.267749252746748E-002 -0.614446473156848      -0.170418100829044     
 -0.263261357306543      -0.110694175917573      -0.290054491121948     
 -0.546193644999247       0.686889079769346       0.518870737691916     
 -0.188670015518310      -8.462265666844082E-002  0.561926146835028     
  0.193255631124002      -0.175819523996120       7.279976832676166E-002
  0.355570034862255       0.792257394579782      -0.492142487570346     
 -0.182232914373258      -0.691208970657589       0.754241219029552     
 -6.884025716154162E-002  0.240081603105524      -0.109116034526453     
 -0.109320025687817       0.311967138440376      -0.404832946786504     
  4.696135220480645E-002  0.352986441212755       0.484652443518557     
  0.275394746363303      -0.171300858682548       8.218061596875281E-002
 -0.282781678545826       0.650332965428521       1.630758402003223E-002
 -1.767541427487688E-002  0.433860460110443       0.220747590522363     
  0.880080259402340      -0.216665010191177      -0.310397285399562     
 -3.100696215974864E-002  4.046955076002333E-002 -0.372551530800935     
  0.196458385064226      -0.105260017809442       9.024006752482626E-002
  0.111253654176482      -2.473168162745665E-002  0.202512846713990     
  0.131018902652717      -0.589252313079636      -8.609744859380362E-002
 -0.144952627356227       0.221062044458425      -5.769244626295300E-005
 -0.540882432396360       0.224958160392823       7.130408451088413E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.15772125254198        2.63560805117771       -18.9208622474771     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.50989965013742       -8.13047725446564      -0.665291254422134     
**************************************************
     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
--------------------------------------------------
  2.216955538743447E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01139984427866       0.291850763187487       4.524672044740654E-002
  4.988677248721193E-002   8.01424433173044       0.128699170094774     
 -4.119020085165760E-002 -4.486322307751141E-002   7.92826937897266     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.268696866412810       6.618700985377117E-002  6.729199755221366E-002
   4.28488165703629       0.189070695712914       8.607505035032489E-002
  0.259104443719794        3.97266803036237       0.108267563064846     
   7.90903194207593        7.94768897379984        4.15197878665084     
   4.29377787931368        4.22327935818752       0.124769147149322     
   3.81889729151276        7.76344516058019        4.21262960330152     
   7.76651026088471        3.91946348725106        4.20510969577824     
   3.85720213744649        3.63086872846036        4.04286054151969     
   1.97329520306890        1.88014676985733        2.08820638057887     
   6.00954744940817        2.00714551796289        2.17305089169672     
   2.10171306141840        5.86486485182777        2.08991919744108     
   6.10451258835628        6.02485416470043        2.17388278137659     
   2.00844259829682        1.85724216970368        6.04402523535037     
   6.03903038608025        1.99001047616302        6.20373770738736     
   2.15089481322229        5.85365617087735        6.11816748656890     
   6.17006985455741        6.00108147656348        6.13519549219874     
   2.31966669064534        1.52603565197548       0.107907601119140     
   1.77874383975222        7.77031144771658        2.42526918205901     
  9.439888789659390E-002   2.11294934083371        1.74724773947709     
   5.60929828555232        2.32212383214002       0.234467835791012     
   6.45465052601292        8.20940759676403        1.82321659817591     
   3.95938073076904        1.66790259388009        2.53153894578045     
   1.76495729396890        5.98814560339575        8.00764043517861     
   2.42919797593600        3.96541140398347        1.70999305581854     
   8.02127864960289        5.82515685067132        2.48403513113622     
   6.32037901273663        5.47333755860706       0.225473819323378     
   5.74096219315075        3.96350062246882        2.46405229985104     
   4.20565073121956        6.26653122435232        1.82995134359254     
   1.70042165717709        2.16734565501823        4.08822803858178     
   1.72038794078554        7.73156348131614        5.75840344705285     
  5.635769719913317E-002   2.14841925806738        6.38517095163764     
   6.39404048562649        1.70319039418274        4.14082877483930     
   6.42120467854208        8.08434217159641        6.60285250285990     
   3.88573088362122        1.59105149739078        5.80312162599667     
   2.54453608217799        5.62662779691235        4.19002235327129     
   2.36628134721382        3.92167005291726        6.36211072886896     
   8.00269659754331        5.71255263980070        5.77206839156048     
   5.87244263683562        6.57878239528050        4.17442842451126     
   5.73770389365800        3.88646043410934        5.75230465801341     
   4.28423546114502        6.28741845126639        6.49390839023281     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.757899954784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.205007411713159E-002 -0.326187447258255       8.965603298068316E-002
  0.138920011805178      -0.669243753173642       0.203904492064021     
  0.959023219459844      -6.092785782153185E-002  0.227588382441094     
  0.509203779032864      -0.648058375291629       1.812645929003772E-002
  -1.04081523333308       0.336137733401540      -3.422863460172611E-002
  0.128488048403701       6.850036682273759E-002 -0.123213184196334     
  7.900692819963362E-002 -4.168598512424910E-002 -0.496826965851379     
  0.116838502414178       0.208798214057892       0.520253761536532     
  0.913810242608554       3.868615323382962E-002  0.178567872991986     
  0.257603889149375       0.605874877329294      -0.253576149066587     
  9.979975363558914E-002 -0.105568941058847       0.435869637371826     
 -9.895195547556593E-002  0.287073785144452       0.196551955719646     
 -0.194028159105469       0.138416799076766       0.359774694307530     
 -0.128424279325251       7.295856639355543E-002  -1.05121813524130     
 -0.379116817143885      -0.522166351105988      -0.457661577065427     
  -1.25991188935733       0.414096241717677       0.137605663720899     
 -0.421254101243848      -0.101042575032146      -4.752907630672729E-002
 -2.753326516645533E-002 -8.952080543957219E-002  3.872170863624883E-002
 -5.987987752436185E-003  6.030435252886211E-002 -3.281867103519776E-002
  0.318220077057903      -0.471697550884805      -0.571563545121206     
 -5.775334753624138E-002 -0.604195389534921       4.137636918480527E-002
 -0.422788899500389      -0.321302861469774      -0.238879334063823     
 -0.534292711309101       0.721690121156507       0.409709711642478     
 -0.271400195818241       8.234516086754276E-002  0.647642672932008     
  4.528167607660259E-002 -0.267617034210893       8.518938984080944E-002
  0.491357269179778       0.831465340334328      -0.359036190022906     
  2.050994762437590E-002 -0.642282360730227       0.699857900857687     
 -0.127050393155839       0.322245624542931       8.622809287466822E-003
  3.554118370373252E-003  0.179029819709258      -0.359381588332693     
  9.999036614781204E-002  0.427414380541177       0.344985709294340     
  0.498982994614453      -0.257362832511854       0.122322749898664     
 -0.201269508751033       0.626801216224043      -3.668689182722768E-002
  0.149005720657188       0.348211211673723       0.231998110979962     
  0.506347944871408      -0.223680019091904      -0.297641656566135     
 -1.400337513231011E-002  2.272842408735871E-002 -0.574187078048030     
  0.183641387967075      -3.489619799274311E-002  8.073774555439913E-004
  1.905327168171714E-002 -2.787698970132032E-002  0.200085393459049     
  0.152766348977668      -0.555012122897245      -0.197594873681791     
 -8.892931422295351E-002  2.738279878099420E-002 -4.210318249574564E-002
 -0.387457098899478       0.175251969612252      -3.753664311806978E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.45591320344326        1.32044638918727       -18.0989905476253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.42984683298259       -7.39132930718906      -0.735101978837657     
**************************************************
     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
--------------------------------------------------
  2.216955538743447E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03728010997450       0.199483638992479       0.109405417820427     
  5.051301889566266E-002   8.02255097550058       1.748048556251120E-002
 -4.104422178993757E-002 -4.470422673724275E-002   7.90017140179488     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.333986494417443        7.92651212013546       0.211891491973945     
   4.42841319915405        8.00708654144628       0.282296694849773     
  0.366016065631750        3.84306712797408       0.168252728828749     
   7.97340715984393        7.63645057337322        4.22122682583489     
   4.26599448509624        4.16921659357294       0.206493251507061     
   3.79273893312349        7.62284384323485        4.18695766808033     
   7.87229244157829        3.74676918716086        4.22267847811134     
   3.95969785373582        3.55076787226596        4.17618434895233     
   2.09344555318006        1.79953709238292        2.10721110482200     
   6.16536093818139        1.86069690392063        2.19597305011947     
   2.05091278265477        5.69812519922059        2.19827034688985     
   6.10008463537297        5.90524874069280        2.21081002437775     
   2.11219765055201        1.75334540800563        6.06750951971061     
   6.07484849827745        1.87709915782731        6.14883071961469     
   2.02442713066126        5.69963647562650        6.10958652146051     
   6.03835978589923        5.93571992544035        6.19535838739516     
   2.37503183037518        1.31107127421448       0.236178663289754     
   1.71733774217117        7.67310705262609        2.44274195369982     
  0.231210737132393        2.05197488037590        1.70896550505831     
   5.71663132192309        2.15221008857860       0.243184035101811     
   6.51239282558549        8.03071167750231        1.82831377606297     
   4.02844557231785        1.40999426175259        2.55105311967288     
   1.72365888504078        5.97936153747129       0.152711198999106     
   2.43505108306353        3.82716564045263        1.77831319351747     
  6.783583281429301E-002   5.32769854089674        2.45170607367612     
   6.34257098907609        5.65558508621868       0.262542899217071     
   5.90099583966546        3.77657051383065        2.52049627228444     
   4.09275961662052        6.19053853844124        2.02240363054782     
   1.86680116616278        2.17692258484976        4.02174750351983     
   1.81532403110955        7.64799403999703        5.75842879720124     
  0.238153443824885        1.98378916116858        6.41910410264919     
   6.71719255148143        1.58308543087174        4.18790116053231     
   6.42713170358924        8.02892589209926        6.44852247797453     
   3.97272409568716        1.50628962715131        5.68479481744928     
   2.44645068941521        5.40390574872974        4.19687598042070     
   2.40339886440586        3.81020373224162        6.39884248498490     
   7.95187077647758        5.60200228765081        5.88239219884211     
   5.90140790513994        6.20939957257735        4.23841533864942     
   5.73163408306753        3.72544483221086        5.76071647935877     
   4.10668567059511        6.20315447919070        6.51540732798521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.874855896065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.555787490422540E-002  0.278708153523503      -0.683095994977492     
 -0.194862427902953       0.333336086745116       5.646320909453788E-002
 -0.529089211569816       0.321387185797126      -0.245525393835313     
  0.155658482821976       3.867832360313571E-002  0.349521994289699     
  9.648408755720260E-002 -0.471336097344743      -3.079642497416005E-002
  0.212517302735534      -6.467263486440850E-002 -0.180877865735973     
  0.199896085903247       0.112645723745825       2.158378275250925E-002
 -7.779907398085338E-002 -5.199540296985717E-002 -0.547945272937295     
  0.728858129224613      -0.714514225238796       0.559431923670853     
 -0.194228832000007       0.496225963780632       0.206002132963274     
  0.233322755668249       0.840099882057321      -0.192040663284551     
  0.267966443380851      -0.236004776443392       0.811151715190253     
 -0.556240611467809      -0.326299717955333       0.190324650324636     
  0.376346883175351      -0.624594848916916       3.427789098388848E-002
  0.184342854211222       0.469813315732620      -0.122450937906291     
  0.600107420733380      -0.233010932903327      -0.276178018260474     
  0.237681368648923       0.186653306145504      -0.421246125336179     
  6.617278437651967E-002 -0.486496844277153       0.322460279237621     
 -0.385094160392038       2.089230792403883E-002  9.143044475287142E-002
 -0.253512166615619       0.323426011383800      -0.399761647424394     
 -0.101688977110925      -0.495529603794687       0.342311887616671     
 -5.144828948591942E-002  0.208595778938871      -0.168028966296557     
  2.725448551491854E-002 -0.277636768822788      -3.397166984426792E-002
  0.203768814891327       0.180597009515371      -0.169584215117944     
 -0.228551914456463       0.260928064350510      -0.133128832681822     
 -0.169317162524066      -0.407140332578909      -0.162827247619532     
 -0.452441104496277      -0.304786631173090       0.123169743994124     
  0.450329464706335      -0.242490306734557      -0.620259576455268     
 -0.276622969443802      -2.918753492929421E-002  0.261533813670112     
 -0.288861740717030       0.207495978030856      -0.182035782944077     
 -0.313606704191494       0.333733176517898       0.152033597533918     
 -0.794756843927231       0.554184424785678      -0.221402369328869     
 -4.415238908465430E-003 -0.370553527689077       0.445285697449780     
  0.293443280990264      -0.111134798080034       0.286674495047857     
 -0.195637092497784       0.406346672448937       1.715875384427695E-002
  0.178377413033221      -0.335396432725523       0.519383853265066     
  0.211306590734545      -0.141052146503384       0.107161667993928     
 -0.436733684141498       0.298420327393423      -0.657948788670846     
  0.138543313931914       0.446550867488209       0.462321227186601     
  0.592449645941666      -0.327323200036273       2.909139955665778E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.55911757028834       -4.70341475892671       -10.5752564444836     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.53050484058015       -1.54047915909442       -3.08763547110142     
**************************************************
     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
--------------------------------------------------
  2.194711527788797E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09875673398062       0.344128843411545      -3.162981528080041E-002
  5.041307738335846E-002   8.05744467112694       7.950731746831279E-002
 -4.068995751737564E-002 -4.431837192922694E-002   7.83198279085905     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.291202310236690        8.00887330215364       0.255015735424137     
   4.34758661557527        8.06907076425165       0.253211545689682     
  0.421825957341574        3.88899545882801       0.224996626262006     
   8.07308137533477        7.81783443655061        4.10571212266285     
   4.38128895237422        4.11480079175541       0.252115183057593     
   3.97820476108620        7.65470823083182        4.15417684163390     
   7.86476967145101        3.88075406448830        4.12346908332529     
   3.98775658474666        3.57226536195649        4.12751848102253     
   2.11793422389235        1.70549898180650        2.10832000531880     
   6.12447670399001        1.98402057409151        2.07011653841519     
   2.12931701391674        5.79913351034476        2.18342543352045     
   6.15942225137990        6.00112255617002        2.14359348480287     
   2.06532224844988        1.73008742321269        6.04969493611689     
   6.19076745064288        1.94750093007970        6.11183377159451     
   1.99040995405279        5.79475665110238        6.09525006448204     
   6.16544874969666        5.91659817134840        6.09327838651229     
   2.40244116783340        1.50416694404850       0.149655857690241     
   1.81481672342764        7.70459643076700        2.45542298494704     
  0.176002606198370        1.95097858848674        1.67726371513623     
   5.68860796461262        2.13171821938328       0.180361288194255     
   6.56092960107987        8.13736590973404        1.75364831451392     
   4.09375115587300        1.43192005747032        2.46748365616717     
   1.69646231454964        6.07770136068916       0.288979354987276     
   2.56736904993908        3.92773394756874        1.85553678014135     
   8.02769567971837        5.59412774557080        2.52893847099573     
   6.43444537231056        5.44846712776990       0.228605350492952     
   5.80626527510075        3.88831745936944        2.44568827277960     
   4.32572789152746        6.25070884489947        1.75062513996251     
   1.79649637138816        2.08891124541147        4.12411197506737     
   1.64222185529894        7.68794377027094        5.89281608264588     
  0.194175439982972        2.11820454147577        6.38729617469658     
   6.53350336845971        1.72291326741482        4.09100746066717     
   6.54817664708233        8.08689266995146        6.43908491074923     
   3.95163149160622        1.51486359773766        5.61830544948463     
   2.41784106085413        5.60798499502450        4.09520818952221     
   2.42831843550787        3.99626569028116        6.47806280288475     
   8.02531527170381        5.72380634319347        5.71320094812256     
   5.92569955540027        6.38878086415796        4.12737711929222     
   5.79962006364933        3.84356725732290        5.66020680077633     
   4.25770454581053        6.29179795967358        6.32321205812003     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.784854411984     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.897516213618895E-002  0.114391544239683      -0.183937860995476     
  0.487034868175624       0.306792037411576      -0.566345776158150     
  0.153525844389550      -2.358402188130917E-002  0.199747235192656     
 -0.378976471906765       0.166313588799062       8.114415375383276E-002
 -0.780974099375659       0.294739712121938      -0.430538463065391     
 -0.439284172107083       0.432776147594182       0.302297545506052     
  0.376568360494194      -0.568668360843814      -0.127882838357762     
 -0.696821710207796      -0.188013882547196      -0.137813666528104     
  1.750956207689924E-002  0.581936033590705       0.608072254665317     
  0.554356233444166      -0.734910541985197       0.901708736288809     
 -4.506538055952680E-002 -4.325880513784527E-002 -9.616652640891837E-002
  0.919538907807039      -0.330836042612803       7.329285915657949E-002
  0.156500903565577       0.391786427164905      -0.520586169522862     
 -0.281523409033656      -0.476572361619922       -1.01997064176394     
  0.749345740967050       0.240558944054188       0.287799554597583     
 -0.548589082638469       0.716660766973680       2.577686712344301E-003
  0.144518171181362      -0.295324869790004       4.358927082552012E-002
 -0.137128184701312      -0.120123088255651       0.291768701764477     
  0.307616603104899       0.359507420853574       0.572827644508884     
 -3.316400327147682E-002  0.410264230498257      -0.441686370791191     
 -0.186559918387758      -0.326424368094788       0.562235704652891     
 -0.758857827091757       0.289163339783168      -0.119773828612686     
  3.752733950836803E-002 -0.152589174176126      -0.360800933608774     
 -0.190263955105139      -0.222651965720399       7.517056003620375E-002
  0.231479708512248       0.705425637664326      -0.342126119508475     
  0.125469997613107       0.405931895921485      -0.557115486695324     
 -0.307766957088766      -0.642291863490235       0.189923033505439     
 -0.564351883997654       6.820582186193043E-002  0.444650003202318     
 -0.105375129554421       0.294185625248006      -0.474916258348011     
  0.169055012865032      -9.709648972196319E-002 -0.367689730063616     
 -0.412931749660381      -0.162643315431788       0.146248385222636     
  0.183736878299215      -0.130754826571369      -0.283422545581447     
 -0.111432056913377       0.222178160916301      -7.969203602805326E-003
  0.192074203750674      -0.123232293476164       0.345819568170938     
  0.432932064302605      -0.164611341064149       0.421431497022815     
  0.139543695120530      -0.559490465406685      -0.314656146644035     
  0.507169832201419      -0.223507733148722       0.207931522626811     
  0.173255125972116      -5.793291506812275E-002 -0.290050198959326     
  1.340262524880835E-004 -0.189004436330027       0.468651722886102     
 -7.904464095935626E-002 -0.146685587888156       0.403356329650808     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.73536962166031      -0.949395559340658       -1.78411999628729     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.05314827899064       -4.45865602438284        4.09839853377693     
**************************************************
     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
--------------------------------------------------
  2.194711527788797E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09914771550763       0.342691905479337      -3.319606189388778E-002
  5.044236881740535E-002   8.05935044952891       7.616010343969767E-002
 -4.067562022654752E-002 -4.430275615018654E-002   7.82922315625327     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.293996247992181        8.01414936977806       0.257930279291868     
   4.34515647097496        8.06561747406136       0.252431139371560     
  0.425389702007018        3.89007144528902       0.220595148118629     
   8.07048410628000        7.80776266390242        4.09832823994918     
   4.38285175270986        4.12147391743225       0.248126936532859     
   3.97011490579782        7.64577740437108        4.14947600352567     
   7.86380449586641        3.88610385755756        4.11865023416005     
   3.98929481140812        3.58044224174629        4.12925788894480     
   2.10632530362056        1.70715409310605        2.10184317237733     
   6.12606656965885        1.97023873166945        2.07318977641605     
   2.13207235533656        5.78806686145923        2.17344934921493     
   6.16286541137697        6.00238761976357        2.14520729812796     
   2.06944266536047        1.72252527788227        6.03843277897736     
   6.18640699881045        1.94776447114641        6.11067840150265     
   1.99905446815725        5.79795619955810        6.08395207265343     
   6.17422342857325        5.91401860039838        6.07872194042172     
   2.40013767104764        1.51097791419158       0.168375583408850     
   1.84485048389923        7.69902178064760        2.47154337053970     
  0.174919406562704        1.94610081136925        1.69439877244762     
   5.67224274318151        2.11320579657083       0.177888570597227     
   6.53658294895813        8.12159687761945        1.72492957685065     
   4.09684320687369        1.42777135998068        2.44507880032008     
   1.69539329225850        6.09903205375828       0.290706159655795     
   2.54714445662324        3.91995597110148        1.85850275572660     
   8.03614938923074        5.61889082175643        2.51845362437246     
   6.45223910336635        5.45891859601302       0.241720054070183     
   5.80092544705318        3.86224705746019        2.47338064027428     
   4.30782588048780        6.23523829134762        1.75085176296846     
   1.76986955117471        2.09075089381115        4.09433957806824     
   1.64121357099362        7.67932598112449        5.87066986203303     
  0.199387834515198        2.10744271860429        6.40074588141731     
   6.54071966689416        1.71755271335448        4.07315705238129     
   6.56770001509916        8.08847579056663        6.43946728324754     
   3.94944140310551        1.52857938556328        5.62067387277106     
   2.44019912087453        5.63662631200664        4.09773653315856     
   2.43450231180366        3.99411007044390        6.46831219868276     
   8.03619652388371        5.71638161126266        5.72857614646851     
   5.92422740232187        6.36014838037317        4.11200597364414     
   5.82098224703132        3.84905685122721        5.64407523526631     
   4.25278668881428        6.29132504522677        6.31392556431322     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.827332200752     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.352590372616898E-002  9.763758803326492E-002 -0.208797856741078     
  0.440522626667606       0.311068873085183      -0.438666751167227     
  0.187226686330284      -2.070946531698379E-002  0.234628527780481     
 -0.279186995957439       0.283022855195273       5.187761684464032E-002
 -0.739320772550231       0.188041200212175      -0.306016274896593     
 -0.403247688170447       0.547549735681965       0.140556511297703     
  0.348432062433057      -0.658417950913362      -0.224905850708476     
 -0.710427380959180      -0.235527557044222      -0.214128033987034     
  0.227572942459141       0.526770422028374       0.773308489818454     
  0.417459200665494      -0.728263033109642       0.805459748347190     
 -3.691536210740826E-002  0.244012014135404       9.852206164737322E-002
  0.721325974993058      -0.358037131069589      -8.093798561195388E-002
 -3.858519447792575E-002  0.463144074886123      -0.412377386985911     
 -0.157714834432704      -0.568267808366703       -1.06968426305661     
  0.725498978496067       0.174370360157602       0.404043227107832     
 -0.638211698250227       0.748703064195647       0.226800254886798     
  0.133476845460080      -0.343188983904137      -0.263013546724458     
 -0.264521293593034      -0.106863318562410       0.205154460575418     
  0.141903673825681       0.365256614317063       0.417229842827953     
  2.850039584792019E-002  0.618529398928836      -0.456164178308441     
 -8.780029207729652E-002 -0.205533025668007       0.680574099998563     
 -0.805300340649000       0.268344467065452       5.112827118866186E-002
  0.115197532911171      -0.320968548218006      -0.511067439883118     
 -9.374257838184887E-002 -0.169996805903622      -2.835994283740758E-002
  0.237098056561692       0.567439623939490      -0.191429760300779     
 -5.194717653458163E-002  0.277607120145069      -0.647102208478577     
 -0.237269040579751      -0.440781156838359      -1.612276612003210E-002
 -0.323222220787022       9.157729371250777E-003  0.415069231411302     
  7.262178148766370E-002  0.247164926857016      -0.177396315737515     
  0.215127722102181       7.914108285267323E-002 -0.286059188213074     
 -0.395190141731095      -0.143410456150398       5.106305545390032E-002
  0.181698158795354      -0.212007328043891      -5.470589480970245E-002
 -0.223219069741927       0.170874689516415      -0.154658591994301     
  0.206761746082784      -0.185716845961600       0.239587250150574     
  0.356614712196463      -0.407071114892553       0.353591428408312     
  0.145105534497900      -0.493770090185332      -0.288080706029825     
  0.456552712243887      -0.211422210016250       8.581400977517610E-002
  0.180149119005907       5.182332752520570E-002 -0.199426911709604     
 -8.431641498197905E-002 -0.218545290684943       0.586570875192628     
  7.395533665149161E-002 -0.191698566432510       0.407814410966939     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.01125506764989       -1.64504281219208       -2.49374573869353     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.87125303096697       -4.37576891716098        4.65477308354532     
**************************************************
     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
--------------------------------------------------
  2.194711527788797E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10145101530556       0.322602629490157      -2.285257101384697E-002
  5.062926697640592E-002   8.07149216865164       5.478027032345655E-002
 -4.052359561253166E-002 -4.413717516174965E-002   7.79996153414038     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.301644404854500        8.06363157800053       0.266021552355120     
   4.35434762044324        8.05362433972491       0.256521739521712     
  0.460332962239391        3.88757299704000       0.189247501267492     
   8.02810504131260        7.75040667439899        4.07899751910577     
   4.35298718305830        4.16180215800020       0.211499110377018     
   3.88395277533412        7.62099028339562        4.11418065902308     
   7.87642252476022        3.86891110485574        4.07672753640255     
   3.96786583835746        3.62693180497187        4.13925448892867     
   2.08662652340546        1.79141354231935        2.15815074134200     
   6.12951739901422        1.79266439796199        2.15566286854661     
   2.15889256460123        5.78086127048942        2.14064532956110     
   6.23089520151310        5.95968452053303        2.11333888602034     
   2.06810697239650        1.75265757482305        5.94301286241174     
   6.13862837557181        1.87132254642945        5.98375948976102     
   2.17357869710586        5.80489767165144        6.06036499570385     
   6.20403823316867        5.96728301234289        6.05977112164078     
   2.35008823218856        1.37777530504116       0.152791636763709     
   1.86502814989713        7.65316888757007        2.51801264602499     
  0.141323104755138        2.02963835074497        1.78039988370567     
   5.66467126621694        2.17292157477903       0.197194977004614     
   6.41479416298266        8.04472298219821        1.84888005705805     
   3.91667296907251        1.46321966558541        2.48650783615645     
   1.80717079925539        6.07854118148549       0.134085065409813     
   2.37072987729881        3.87871046016733        1.78156758021833     
  0.117159659184071        5.52012367613542        2.48984398595093     
   6.46973076442219        5.59355839856029       0.188414257143696     
   5.77393894576308        3.69353581510198        2.55869608872862     
   4.25201591133068        6.09041939954635        1.87184028985128     
   1.72293072353280        2.16492529663696        4.07644662134514     
   1.79685827089708        7.72051041103307        5.68184803485297     
  0.169603826439286        1.96316909759091        6.41626729485109     
   6.65299772815902        1.54835667225450        4.08424858996044     
   6.56417677681340        8.06226837449152        6.32513413000768     
   4.01947714019481        1.47393173779427        5.60483826910312     
   2.66980575837143        5.48236908644360        4.15021373822373     
   2.55743707128600        3.88100478609870        6.32358338916193     
  4.278222092155991E-002   5.27887631713308        5.76271578736625     
   5.97229857203429        6.20022644378865        4.10797988185859     
   5.85640345145898        3.75428665805193        5.75230561650044     
   4.29876796314522        6.20259542870173        6.42649956451668     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.811337531406     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.622055804263752E-002 -0.145695698108315      -0.547790313944168     
  3.154693090350630E-002  0.491439454735994      -0.254548035986630     
 -0.434388695661126       1.690146520343210E-002 -0.423015955190918     
  0.534630168187110      -7.520753105519902E-002  0.506894325191860     
  0.199231064890582      -0.524220892984755      -5.953532897735810E-002
  0.394280367711307       0.523670408827009       3.621339869071296E-002
 -0.303516068881114      -0.315252279560530      -5.930317678522794E-002
  0.427422669145727      -0.835127191384550      -0.133260953690394     
 -0.443092796013283      -0.263978223557271      -0.313588808430757     
 -0.478244318926152        1.94470599716889       2.828835161284533E-002
 -8.872307018041545E-002 -5.613294906279490E-005  0.149313242532946     
 -0.210546853935795      -0.348562154019621       0.407694733726827     
  0.343437737936805      -0.395066483339078       0.904049077335540     
 -0.152186281561045      -0.195458372579261       0.702174676122410     
 -0.224031617266587      -0.311023420470559      -0.362917432694771     
  0.284211944613323      -0.382197329087504       0.227591493621452     
  5.095338577579319E-003 -6.548154361215346E-002  0.133949085975879     
 -9.068513759727968E-002  0.217587762789883      -0.124613706990418     
  0.383561342088451      -0.244194073776073      -6.528934675990600E-002
  0.194469950349342      -0.697581060787562      -3.381483208638858E-002
  0.407711916571969      -0.345208442927844      -0.294192026020646     
  0.608132385694321      -0.171347068181161       8.904919123091276E-002
 -9.278866063945272E-002  0.216642547783019       0.491618574779185     
  0.318092183863915       0.195047657380913      -3.836239307517124E-002
 -0.531636139516972      -0.682608332670871      -0.136249252883319     
  0.242486701084331      -0.232685785798894       0.354454816347033     
  0.492404957564182       0.212843825223242      -0.258768420834611     
 -4.560374685413184E-003  0.401940616685424      -0.325300788091094     
  0.216768687895129       0.202451015921702      -0.217605705600485     
  0.124059204956877      -0.513473510346332       1.675728947223249E-002
  9.663806887156227E-002  0.323201844374372      -8.865435481894920E-002
 -0.404674710569374       0.655647932607688      -0.406109427842986     
  3.079415312743027E-002 -0.207569894658493       0.496454186722695     
 -0.382763530027320      -0.175171099371379       8.977428442439701E-002
 -0.762301664607771       0.872219749248156      -5.966417300839014E-002
 -0.283148738972422      -3.672677933671697E-002  0.468345487523436     
 -0.286617816798883       0.189725813156298      -0.116478299432759     
 -7.101573430927534E-002  0.243704733009343      -0.294009805327824     
 -0.124082755800581       0.280402862669298      -0.340790098935504     
 -4.919732381168728E-002  0.192161016457337      -0.162972491750206     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4664377370374       -2.26356266211351      -0.228562693193661     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.61937626635313       -1.63607903718074        9.83022538420358     
**************************************************
     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
--------------------------------------------------
  2.194711527788797E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09936906197359       0.318544093650337      -2.155709288213290E-002
  5.066106513732656E-002   8.07413484442800       5.184807205157393E-002
 -4.050996490556411E-002 -4.412232897419503E-002   7.79733790244114     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.302926525379712        8.07060198117696       0.262439455264553     
   4.35560870110374        8.05752916433275       0.255504126513505     
  0.464656905588784        3.88804898127460       0.183567425863872     
   8.02167483476612        7.74558786605316        4.08133152893203     
   4.34684591981221        4.16162596319206       0.206160954077339     
   3.87451399074284        7.62605268603818        4.10702953761666     
   7.87611193327456        3.86166110557380        4.07090182705193     
   3.96343122120572        3.62751314538287        4.13848600312837     
   2.08249693565321        1.80064325723770        2.16425492746845     
   6.11984753905551        1.78629337732083        2.16196199966512     
   2.16119677064684        5.78811472907118        2.14415241969980     
   6.23555541921172        5.94951214837507        2.10628279051370     
   2.06584007902205        1.75995065212749        5.94352946526496     
   6.12931426913037        1.85590643084950        5.96980078364484     
   2.19464520452240        5.79827918343165        6.05507837489552     
   6.20874155805418        5.97402878745440        6.06608360403313     
   2.32974716060770        1.34560814697203       0.141206339024408     
   1.84444105089150        7.65393840770405        2.50384666832585     
  0.153464916882191        2.03500662284844        1.77590668956711     
   5.68557959584535        2.16244329893765       0.211639746899086     
   6.41735824664946        8.04910104952598        1.86931278802641     
   3.91462858536804        1.45805843325676        2.52111413936237     
   1.82337039942832        6.07977460569425       0.131616349326534     
   2.35852313960549        3.89346373229890        1.76129339890139     
  0.124326470234572        5.51935388181636        2.47777486812862     
   6.46911344089572        5.60225767156053       0.197050013758801     
   5.79624083520028        3.69778609502296        2.55289558888809     
   4.26313929607703        6.08689924405181        1.87881610625667     
   1.74168749843008        2.18461937373462        4.11237883683134     
   1.83522141732445        7.71864931390148        5.66981387527953     
  0.167884406432750        1.95647202158166        6.39819404639215     
   6.64980141150401        1.53899206292254        4.09789016836019     
   6.55317885089732        8.04880405371852        6.32025071508918     
   4.01637189285441        1.44385575263225        5.59014279592359     
   2.66393861802461        5.45968138929042        4.14988871125574     
   2.55817795622700        3.87712488347366        6.32167729692884     
  3.851685097340306E-002   5.27748377478452        5.73738640642947     
   5.97882262061626        6.19435709538347        4.13033068884738     
   5.84156679363055        3.73993216849558        5.75794736566981     
   4.30759275184162        6.19613483817820        6.43730379397104     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.726818902156     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.173730302398350E-002 -0.217379968850571      -0.500656954714954     
  2.108180106477044E-002  0.385798025032927      -0.302504899570458     
 -0.518747822206895       7.631934197515541E-002 -0.456792026870686     
  0.568209770231701      -0.178476765002183       0.507007281489812     
  0.355557095759038      -0.501852438154874      -2.522677720115683E-002
  0.491313812537167       0.413656321521806       0.137119726961584     
 -0.358932425077746      -0.239722194401649       1.190492001338164E-003
  0.635084049732135      -0.921955827834181      -0.124418706925947     
 -0.363537615251501      -0.345355918091867      -0.243413192444468     
 -0.360946856900133        2.04477726233366       0.100105904159243     
 -0.177028729972575      -5.631696185240662E-002 -1.182892268709873E-002
 -0.199758485233354      -0.255194202670932       0.699740213750832     
  0.436469160826193      -0.634896058876211        1.05296834957626     
 -0.166155906343202      -0.114470047220594       0.942099093633875     
 -0.387811814689036      -0.151678013700610      -0.293387366257234     
  0.259019906926006      -0.498317737468333       0.169967727978854     
  0.176683482123230       0.114620800795927       0.254303355898818     
  1.764951172899776E-002  0.276153886336209      -2.452357741690944E-002
  0.356740086251585      -0.242569254570455       3.880774660330557E-002
  1.744381340435230E-002 -0.668460647478100      -0.125438728812445     
  0.393570615115268      -0.514284133478722      -0.355494131617726     
  0.501287436166644      -4.129173102899671E-002 -0.171814026738244     
 -0.137882710232602       0.224367429299894       0.439425527089634     
  0.433817058040086      -1.982928665446678E-002  5.251661334277393E-002
 -0.607868131950183      -0.672283243219125      -0.108960714579469     
  0.313372608989710      -0.297746182298262       0.164397169619864     
  0.351909661329324       0.165028695401067      -0.191632625066690     
 -9.830448958931262E-002  0.407896654136071      -0.355150776244081     
  9.009102679535325E-002  0.226767642479508      -0.788025440615390     
 -6.102211797158163E-002 -0.606206336110417      -3.873150481110196E-002
  7.973497319855917E-002  0.352383985626319       7.223074950677606E-003
 -0.370938809021210       0.698024267352799      -0.670604054099848     
  9.542609964621368E-002 -0.107541112383061       0.532119663177410     
 -0.308636207596286       1.643421547557770E-002  0.279245651808225     
 -0.773363279045858        1.04155268925526      -0.138904372089881     
 -0.226745070410072      -7.805870194484896E-002  0.543734170396219     
 -0.212280864026101       0.218266183252516       6.980028155408481E-002
 -0.130850714190832       0.256020087410819      -0.585392644346319     
 -0.116670298175214       0.280306247791393      -0.340549631242583     
 -8.136061220014874E-002  0.170735618714164      -0.163381694169457     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1259577202353       0.771835614541962        3.30216044873956     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.29758851183885       -1.08755607474397        9.85963080880416     
**************************************************
     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
--------------------------------------------------
  2.194711527788797E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09737643356332       0.313874317282113      -1.966825766819812E-002
  5.069234482440636E-002   8.07639189764874       4.854494139300471E-002
 -4.050123451872863E-002 -4.411282007926104E-002   7.79565748192372     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.304694581265340        8.07672138994694       0.257954462717555     
   4.35697613324989        8.06208327039001       0.254280006510503     
  0.469079111549791        3.88791519316415       0.177200699821541     
   8.01620928890340        7.73956708538452        4.08483068702968     
   4.34213466505585        4.15982277141691       0.201193012316244     
   3.86592448901614        7.63106505667864        4.10022040788993     
   7.87520189917168        3.85355840964057        4.06556903758095     
   3.96070453628663        3.62668771857145        4.13754719007693     
   2.07730755163243        1.80709734951851        2.16883425602865     
   6.10879075351717        1.78695556489873        2.16947204489494     
   2.16132555171853        5.79552950560320        2.14847245063986     
   6.23884420940104        5.93738055612853        2.10259913201258     
   2.06564790522180        1.76389089168629        5.95019492020233     
   6.11849944745655        1.84093641608101        5.96129515585770     
   2.21440278040198        5.79062472199312        6.04927624506487     
   6.21423654944991        5.97803233512429        6.07393757462999     
   2.31114198358686        1.31618002911193       0.130098529661188     
   1.82517377030822        7.66008882388239        2.48888700528597     
  0.172504458907961        2.03693588191775        1.77209347998450     
   5.70543363960630        2.14447229369353       0.226018023798612     
   6.42651469286523        8.04714180020208        1.88466050720479     
   3.92092054109845        1.45016714739244        2.55422065078257     
   1.83880230143397        6.08289528043834       0.134385386688488     
   2.35295862906151        3.90746681700494        1.74107527368393     
  0.120934036306160        5.50663606952255        2.46327231144791     
   6.47316828612271        5.60680438458952       0.207135482762167     
   5.82455735406248        3.70327729031310        2.54729341532720     
   4.27380171788483        6.08732239197949        1.88111762395217     
   1.76144184713123        2.20570976241334        4.13909924918727     
   1.87055658730621        7.70839647512539        5.65836409416898     
  0.164677407255339        1.95305128980173        6.38010354359174     
   6.64107411118430        1.54083887673793        4.10419209804491     
   6.54529526378120        8.03320790602379        6.32487439500492     
   4.00984603209700        1.41303750611591        5.57989902330764     
   2.64674056585340        5.45017515001619        4.14739661577146     
   2.55458408944155        3.87356373630496        6.32956680306642     
  3.205595902683316E-002   5.27831590720706        5.71206706878947     
   5.98629518341420        6.18957453844331        4.14537549357196     
   5.82452424884542        3.72826302574748        5.75862299966501     
   4.31463042614385        6.19110749161772        6.44674633619470     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.689775969717     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.296148978987054E-003 -0.314196096456491      -0.425900139274760     
  3.373345188751366E-002  0.239420125503151      -0.322466677162373     
 -0.585063983264531       0.157976260537223      -0.451628285109101     
  0.538601316241977      -0.228871375454409       0.453820531399566     
  0.489485117057708      -0.433123463999710       1.187050892305196E-002
  0.592590128628854       0.289819610414380       0.205713194637992     
 -0.371501661075441      -0.174753557222370       6.605471973638533E-002
  0.729458838542404      -0.907537469921417      -0.118394186848896     
 -0.150428723397806      -0.417986232265621      -0.163592203304361     
 -0.199633453670077        1.83428882018914       0.104456727808451     
 -0.252239095117269      -9.699040954100238E-002 -0.194209917747141     
 -0.195177689316307      -0.134084846111515       0.893616160731623     
  0.448192591025512      -0.808041889609587        1.06121005644935     
 -0.143236423992592      -4.434476033663100E-002   1.10229265731635     
 -0.566871202137077       2.120479720754290E-002 -0.135450312408249     
  0.201175519889678      -0.594220738683309       8.790539888761323E-002
  0.349306462548815       0.289272734292761       0.357759076830234     
  8.594932745177578E-002  0.274286966550801       7.892540393210971E-002
  0.246787451235004      -0.207700860463854       0.109616600405676     
 -0.143934784548156      -0.563916541875557      -0.222662170481245     
  0.357006932369434      -0.469428434158468      -0.348929638091090     
  0.306082043701472       0.133690178253172      -0.430793368545683     
 -0.177040564729797       0.216223424319803       0.339789966146790     
  0.529683342453629      -0.215978209967316       0.161608645159843     
 -0.599793500001524      -0.604302203893132      -4.732767580716469E-002
  0.340562000663985      -0.372977800223160      -4.055746416103043E-002
  0.149052074701235       0.149537456967724      -0.139329589905957     
 -0.135890204138117       0.374224360113059      -0.352515477441358     
 -6.925239863246292E-004  0.231020805419640       -1.15784488484922     
 -0.255312328761668      -0.605176564134818      -7.796514255165649E-002
  7.909398146319496E-002  0.347144977645630       8.795276905954404E-002
 -0.282717398915421       0.609563658417681      -0.793938830862033     
  0.133789691396129       5.813371994926485E-002  0.470968895853131     
 -0.194125756860275       0.225736288049552       0.462804908415115     
 -0.674264647620400       0.993394681601456      -0.228458696436098     
 -0.146131855219288      -0.107027542628311       0.528403335632175     
 -0.133987884871248       0.238768849728472       0.252537008397130     
 -0.209782032002585       0.272191145632296      -0.739401332109568     
 -0.124766778693843       0.228010232173945      -0.296377773566718     
 -6.956847876221429E-002  0.124929897648037      -0.163410103632791     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3387383224773        1.63695538630696        5.84353692432840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.12078604780932      -0.417489458947230        9.74549111435092     
**************************************************
     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
--------------------------------------------------
  2.187437462086938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03201906455489       0.304935739628387       4.542130230624757E-002
  5.022199685634093E-002   8.00918166012146       5.753995239696550E-002
 -4.098647918677993E-002 -4.464133509790003E-002   7.88905713430268     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.431169448667240        7.85113967936925       0.162657134658014     
   4.46124566885957        7.98679371488353       0.279135669247940     
  0.287037717069678        3.74199037735394       0.176168915615490     
   7.95000978285652        7.73470040345125        4.16632059543050     
   4.32642921267249        4.03797349678152       0.248463780085970     
   3.87039892020388        7.49126686042164        4.19122201822598     
   7.88533256357372        3.73302117403526        4.18927168738292     
   3.98814076011121        3.44573049855565        4.19795812544292     
   2.22361100521777        1.67282413113805        2.13929439096589     
   6.16916737262194        1.83220128110767        2.18455321121927     
   2.10348791404286        5.61205828448960        2.25811206981147     
   6.14911894878373        5.83885816496187        2.18683462774051     
   2.16751399779918        1.64395071050996        6.11651103274420     
   6.15770257982237        1.81883505091172        6.15030289768371     
   1.98212943312080        5.65253418116395        6.15086308448777     
   6.12735717818402        5.80801201456726        6.18242696163738     
   2.55571349007124        1.33835695245264       0.191845391383913     
   1.79664749646070        7.47702455093681        2.49213301939682     
  0.294809868875487        1.95899938705835        1.78314596299452     
   5.72609151841536        2.14663256320640       0.273145195345594     
   6.58237237786521        7.95564148747512        1.86579155180149     
   4.12580620327198        1.44099712559488        2.59332806513052     
   1.53306107128781        5.84835658947791       0.237758839250796     
   2.59213045418775        3.80709095787592        1.97285270848642     
   8.04918669635794        5.58036410204445        2.59220155203395     
   6.36987787272149        5.49941218675367       0.251640563017874     
   5.91909259936594        3.77579435012286        2.57511136499319     
   4.26472909570430        6.19356018340730        1.85557126754636     
   1.80746343626163        1.99106054193452        4.18688738473341     
   1.77185742710767        7.58525166895604        5.85004503683179     
  0.116650577342136        1.86512832103059        6.38272932759268     
   6.48876990264106        1.61981748361181        4.14945628449867     
   6.49230545735050        7.97121267617832        6.57013676469596     
   4.13954017870047        1.32117461971572        5.79232236006192     
   2.46538752272921        5.44263445228927        4.19943282576079     
   2.35925406051513        3.68514734843350        6.46795214493424     
   7.97720204190761        5.60374213944898        5.83020765662191     
   5.90175775389401        6.28080488655986        4.21425275635131     
   5.78508507407422        3.70599847684842        5.88702326722686     
   4.16172110411190        5.99653724727881        6.47888745090659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.813927895433     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.897357986257311       0.393602798837731       0.590252375642113     
  0.908485714266145      -0.516645482861929      -0.477212198559408     
  1.698652130900068E-002  5.223706023211045E-002  0.129821766800022     
  0.278241365203138      -0.431494970266379       1.284322136083527E-002
 -0.440708816173915       0.172107599404917      -0.294177378144281     
  8.251521511743842E-002  0.273934628279797       0.218911012966554     
  0.175487442850335       0.102713070026798      -5.593841432187749E-002
 -2.128759670499388E-002  8.641478321096852E-002 -1.438443964901215E-004
 -0.681975572732206       0.182240149876024       0.676624216139992     
  0.140646413824985       0.271171969349697       5.059219450002312E-002
 -0.242024597332741       0.586074951266265      -0.500971878127594     
  0.421144484524121       0.433834929198888       0.779460739986086     
 -0.414258307267302       3.918545810641763E-002 -0.145676215996050     
 -0.443337003168678      -0.190366596983874       0.316963177543919     
  0.918988892819556      -0.474686336456788       1.939528757460224E-002
 -0.909150561459377       0.510242840079891      -0.267566635126788     
 -0.800315545121403       0.184910096180352      -0.195887468411417     
  8.089571677327700E-002  0.858200121855869       0.148248935852667     
  4.554978333006183E-002 -8.961683309893692E-002  2.268120975061730E-002
  0.274152280425416      -7.973451736048966E-002 -3.379298163934076E-002
 -5.240598950747271E-003  2.329609514981410E-002  0.104555311780406     
 -0.626072601403592      -0.224671541902894      -0.143442878666962     
  0.870428666803998      -0.471832486501151      -8.470482815306339E-002
 -1.515143525830973E-002 -0.525233306217052      -0.238585675256055     
 -0.134496775093018      -0.260166195917127      -3.543254072973145E-002
  0.223483604503773      -0.330084168746460      -0.235934843299025     
 -0.527894581689429      -0.164929646574055      -4.766969505290899E-003
 -0.194436623818260      -0.421344775318487       0.270872380159706     
  0.625903570997437      -7.659642201752359E-002 -0.387639826978475     
 -5.604735990930964E-003 -0.183683779101433       9.601442897927299E-002
  0.373685911958208       0.261437101499797       0.385884474306368     
  0.249934290224576       8.170169871938979E-002 -0.282182503895253     
  0.144854716974550      -0.342750468617857      -5.689563061404497E-002
 -0.501916360955023       0.366892952026024      -0.154117364502968     
  0.243023152235299      -0.390793788882098       0.109086504776197     
  8.416917941612595E-002  0.494367519172411       5.989514661284724E-002
  0.437691675458234      -0.330801233769681      -0.109362403943256     
 -0.120358101169730      -0.150491648490655      -0.136752600072879     
  4.376953253987712E-002 -1.118428681463354E-003 -0.327129194514915     
  0.324907079444400       0.304096770636288       0.185152225890376     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.79719128714344        7.30476774307664       -11.7736133282160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.07132621770272       -1.25172731595928       -3.62408567189279     
**************************************************
     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
--------------------------------------------------
  2.187437462086938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03405476877017       0.302622311897799       4.150006473854885E-002
  5.023046675853197E-002   8.01006513757932       5.697843132825724E-002
 -4.099573394592037E-002 -4.465141512458475E-002   7.89083848574000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.431470473151633        7.85417442551371       0.167775265974608     
   4.45690365913159        7.99318681941007       0.279645923500326     
  0.289286356559209        3.74536036820497       0.165186514225005     
   7.94755476964572        7.73500690228434        4.15408333976617     
   4.33362692144886        4.03277389630111       0.249969918870552     
   3.87055314161941        7.48766671511862        4.19313762818827     
   7.88856252605536        3.72494423278975        4.18269395436783     
   3.98610237087867        3.43879333945134        4.20012428587636     
   2.24114529897038        1.67768841027228        2.14015889181861     
   6.17840544836834        1.83362541796796        2.18153247254649     
   2.11149256299223        5.60793723534844        2.26242283625528     
   6.14188415810222        5.83392432185106        2.19284812384149     
   2.15693349116274        1.63943802307259        6.11101121131199     
   6.15521165774510        1.81500417289523        6.15578321961377     
   2.00142060270531        5.64892254153246        6.15280304418283     
   6.13315284261546        5.80937871753994        6.18807531798381     
   2.54377095021555        1.33842632838339       0.199804010576822     
   1.82425621978641        7.49670194734663        2.49443034675882     
  0.285249031934559        1.94603048007323        1.75784101879443     
   5.72868746723443        2.14788643024705       0.274345485513760     
   6.58714432094225        7.93130157806118        1.85998449187326     
   4.12628356415103        1.43550419049320        2.57253016942174     
   1.51657105093846        5.85443422238721       0.249377896938444     
   2.57725182964493        3.79319163475503        1.94925458452275     
  2.149816392089778E-002   5.25609897823406        2.55968582688550     
   6.34567716349280        5.49811518447239       0.266805248980942     
   5.91164306981727        3.78819476859105        2.54551804274967     
   4.26050443890083        6.16230899468510        1.87825871609842     
   1.80900424064559        1.97893624604930        4.18548301931208     
   1.77662640145487        7.57943667216545        5.84452521929374     
  0.110929608063977        1.85476767810400        6.38256689093475     
   6.47679394923713        1.62592098657745        4.14462401362110     
   6.50093364698392        7.97726309353677        6.56191742783937     
   4.15947865472341        1.32436522085015        5.79115678931095     
   2.49123894609634        5.42928648881749        4.20041639980043     
   2.35084261312070        3.70964685928083        6.45794068125107     
   7.96388750267753        5.59142815077458        5.79729626532975     
   5.89814066570817        6.27449928613633        4.21491461171164     
   5.76788003959699        3.69387096310595        5.87467723092191     
   4.16793972864305        6.00618816648801        6.49406762942357     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.820049669608     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.861168919216304       0.461046278822034       0.530987047108044     
  0.901468193020118      -0.631176035083521      -0.413372431676449     
  5.263087875692912E-003  8.706946851871459E-003  0.255401130269447     
  0.312866352538663      -0.455021662999936       9.825929704843589E-002
 -0.495997427587229       0.201159765845770      -0.298922756404840     
  7.536873392860388E-002  0.298332159991745       0.217014035385041     
  0.148012778553018       0.128074684801948      -5.590091659275860E-002
  6.573376731994700E-002  0.108898855440612       1.707234639222924E-003
  -1.07263602024396       0.114222163790571       0.558561302301416     
  9.038846902212198E-002  0.207190337456414      -2.076494304963319E-002
 -0.294484749388861       0.644994004722119      -0.554934078610965     
  0.553176585588398       0.378229092615100       0.839451981986902     
 -0.229696565790880       3.691013152799587E-002 -3.242938620924785E-002
 -0.413604780842481      -0.143043398757456       0.181383688283560     
  0.691910225594662      -0.320948724019856       3.432800885114588E-002
  -1.08005029628867       0.503063922805766      -0.303804848119337     
 -0.664531729588808       0.170009461323720      -0.386868234012278     
  1.429777076588555E-002  0.592243415216405       0.188691710409023     
  0.196933766118308      -6.432280990440098E-002  0.169730562267966     
  0.287169591963076      -0.184712779785700      -6.593905764392000E-002
 -6.260338063694706E-002  0.135495174804417       0.175468865805665     
 -0.505521328840148      -0.200925611640156      -6.564303800735222E-002
  0.929581067739450      -0.540033548127156      -0.194982240655034     
 -3.509705527125747E-002 -0.450878048264891      -0.131880524354558     
 -0.185145614531389      -0.114074159001748      -7.490446580719765E-002
  0.432388858835065      -0.336579402796279      -0.515929326254921     
 -0.491167542544514      -0.269673284027288       0.127166494748341     
 -0.218493677149461      -0.213684766278015       0.120916988019334     
  0.617804767239481      -4.727087467218174E-003 -0.458222459920871     
 -3.616956974088942E-002 -0.335781995296717       8.328593534226539E-002
  0.315693950059161       0.353603525142427       0.350437840530263     
  0.321000586552562       2.967614096337848E-002 -0.351836106250297     
  0.121130727456599      -0.478980080066851      -1.201408323837561E-002
 -0.675302639256513       0.339721893493108      -9.317662773827934E-002
  0.177318132169593      -0.349732912933800       7.942646525848551E-002
  9.781998150400235E-002  0.347850152061293       0.113537531015024     
  0.716005563089522      -0.291150164282258       8.803301136475399E-002
 -0.111892982183857      -0.111965949763610      -0.117923676784734     
  0.118146099871194       0.131128895428836      -0.216306838980532     
  0.264587293022067       0.312643071899314       0.159768230328556     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.59137450165454        6.08199129667180       -11.8017090601135     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.61481282480566      -0.396976954758427       -3.37012745060921     
**************************************************
     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
--------------------------------------------------
  2.187437462086938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03605782859855       0.300453472283732       3.783583886911590E-002
  5.023620397446129E-002   8.01060676515710       5.652862810076426E-002
 -4.099784046802783E-002 -4.465370948997455E-002   7.89124394806792     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.430050817692071        7.85680766429554       0.173864992393547     
   4.45384763957624        7.99838038294609       0.280168665661181     
  0.291319079374450        3.74947022616543       0.154957883697505     
   7.94479077584051        7.73403094799854        4.14180712521415     
   4.34005898053641        4.02778960232995       0.251103498723241     
   3.87102409611108        7.48509366133861        4.19487108717127     
   7.89294930187988        3.71678419411975        4.17583682776586     
   3.98413831798313        3.43138988797960        4.20085234352310     
   2.25488368617332        1.68312214606429        2.14299723084334     
   6.18828981215220        1.83530289264177        2.17800738046959     
   2.11769508002219        5.60636357518113        2.26348026032130     
   6.13734783244130        5.83031734519447        2.20307363071448     
   2.14578027355942        1.63519898485191        6.10371001904159     
   6.15100618601655        1.81107034911225        6.15978500089258     
   2.02368886927319        5.64434205045197        6.15327618785163     
   6.13409329039045        5.81271025084425        6.19236724913087     
   2.52355595876190        1.33942457280895       0.203493443008466     
   1.85172961904665        7.52314013197279        2.50062718509689     
  0.280136566243459        1.93293521992541        1.73523115147131     
   5.73593518809887        2.14613233971446       0.274712343828592     
   6.59007479469396        7.90911689593293        1.85899692620028     
   4.11718008040848        1.42542691278489        2.55159018725876     
   1.51420796522646        5.85302994587143       0.256364569169589     
   2.56238836639961        3.77112611562430        1.92084295898189     
  2.600199031926306E-002   5.23500019762425        2.57096707899369     
   6.32727516629999        5.48997552775232       0.276648687495158     
   5.89756355811024        3.79537528994889        2.51636127238587     
   4.25463411689058        6.12782096800065        1.90045656556345     
   1.82056123090661        1.96835526938042        4.17581645499398     
   1.78139697139375        7.57290703231373        5.83846459468227     
  0.111373877424855        1.85084365893234        6.38714258434344     
   6.46841119899990        1.63371917744681        4.13349045015700     
   6.51176526056248        7.97494095024836        6.55350814615026     
   4.17152756682519        1.33283797996575        5.78725620425654     
   2.52039966323653        5.41090136783823        4.20293426809943     
   2.34407520663104        3.73573095020291        6.45082918638216     
   7.96201055593644        5.57679989965879        5.76462607785380     
   5.89385960065452        6.26647563279700        4.21213909009505     
   5.75130044915220        3.68300713008883        5.85888866538148     
   4.17777426577521        6.01948864443968        6.51042461173249     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.852381021214     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.785172684207266       0.471450580758218       0.461587214834096     
  0.818948521834129      -0.683303272793218      -0.322832675434443     
  2.807603684223655E-002 -3.799154719491370E-002  0.355420874330212     
  0.348997667108881      -0.481293626655025       0.198020013601798     
 -0.542195369619702       0.209720109646722      -0.274145379898319     
  5.443134332206933E-002  0.324566410161966       0.193153001287179     
  0.121854740872698       0.141128360239433      -4.635441027337711E-002
  0.150568447864748       0.119492755947344      -4.099403824454956E-002
  -1.43422356716350       2.677232584630083E-002  0.366452592977879     
 -2.892819763317990E-006  0.166413740587889      -9.840457450129203E-002
 -0.275584755370369       0.568256276196896      -0.577282309738591     
  0.594808214613661       0.260911697160924       0.751576559805412     
 -8.553587930110723E-002  5.372441565798584E-002  7.087050462804340E-002
 -0.333294116698490      -0.108702008498596       3.565631554227831E-002
  0.441269049306098      -0.135200555284606       2.425440627040171E-002
 -0.983652585838124       0.437623690636397      -0.369247323550215     
 -0.459114151647979       0.102786619342043      -0.534046457610646     
 -6.925064788020148E-002  0.267423933285890       0.185577628711214     
  0.274808843244289      -3.300189949730692E-002  0.317543200375322     
  0.266294188017466      -0.277688521995909      -8.526715582436799E-002
 -9.858548737310076E-002  0.196885286459539       0.209871951997053     
 -0.270384204355105      -0.180907940596502       1.428218816376494E-003
  0.918732030239881      -0.470810085282437      -0.234224382960356     
 -7.474437642439256E-002 -0.241575770034204       3.286839981040159E-003
 -0.211545527671301       5.122395295985678E-002 -0.123084160658524     
  0.586587237527424      -0.275015170941413      -0.639852907602063     
 -0.411306252988720      -0.323255395637965       0.250636481749917     
 -0.200394275338825       6.633645556565039E-004 -2.333345624821885E-002
  0.529717499838023       7.426677341250970E-002 -0.407250472036933     
 -5.080048867861064E-002 -0.405176919142798       6.396041112938483E-002
  0.232160542037355       0.385746783038826       0.256359065753292     
  0.379665383544984      -4.836679552571347E-002 -0.337831588781624     
  7.277188472135429E-002 -0.493333349674150       6.438479713993334E-003
 -0.785915237304680       0.263924649247787      -1.582004096866589E-002
  8.369477455747804E-002 -0.247231698253567       1.028515410373856E-002
  0.154127099376850       6.401769348707843E-002  0.141491605651596     
  0.734274114756498      -0.221091390426744       0.280843369155273     
 -8.853059427982898E-002 -6.477773022956199E-002 -8.630183941499527E-002
  0.202055283054110       0.226020518694622      -9.099943646201715E-002
  0.168203788727764       0.315840104678366       0.119079646979353     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.83229610610006        4.22205981281578       -11.8910518433043     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.82657848055503       0.198678013747032       -2.93038196788747     
**************************************************
     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
--------------------------------------------------
  2.187437462086938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03826179907272       0.298984463480159       3.337534781003181E-002
  5.024261706621409E-002   8.01102343741779       5.579507652951563E-002
 -4.099617846680076E-002 -4.465189928438435E-002   7.89092404689811     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.427688161801608        7.85998615408941       0.180108553344568     
   4.45168091272476        8.00302696967304       0.279398973376876     
  0.293519872214184        3.75320722834726       0.144970993993142     
   7.94276204633385        7.73283576827168        4.12847018989042     
   4.34599648005775        4.02376381461940       0.251572155437309     
   3.87181794602512        7.48430134319003        4.19504841411669     
   7.89755290547838        3.70944313305341        4.16748479188811     
   3.98224233039089        3.42411599125814        4.20047878094372     
   2.26231720309835        1.68951377896645        2.14786910324549     
   6.19859950063122        1.83773128917735        2.17299288350384     
   2.12330212077836        5.60691657121690        2.26097264676645     
   6.13610946302952        5.82839458033471        2.21569322604658     
   2.13350581925534        1.63190824163046        6.09522970422403     
   6.14522115016682        1.80791815397272        6.16239243254532     
   2.04840611350332        5.64040414363050        6.15265369524088     
   6.13090417588708        5.81934744775527        6.19293043604800     
   2.49811975244610        1.34371861893607       0.200909882600324     
   1.87816504855624        7.55333239117086        2.50824211712179     
  0.277103193568632        1.91778421192543        1.71896218125031     
   5.74755949510545        2.13864667206432       0.275724375780198     
   6.59208027112727        7.89096653264979        1.86271414739741     
   4.10365357383279        1.41044185982809        2.53090115625526     
   1.52516801146927        5.84442381133873       0.256538120561751     
   2.54519434806050        3.74396102293934        1.88939650383320     
  2.801925870850957E-002   5.21701322077643        2.58129433717288     
   6.32012889390533        5.47763326638622       0.279266832224120     
   5.87688597087481        3.79924502911071        2.48844791476767     
   4.24422811330840        6.09482335914502        1.91869746598751     
   1.84008126567168        1.96185160806340        4.16067341778494     
   1.78571999285647        7.56228140355411        5.83175956067766     
  0.113654365318867        1.85557042392242        6.39477871750764     
   6.46338888104541        1.64217968309811        4.11656232196945     
   6.52573076958668        7.96733668034625        6.54486186277744     
   4.17201390089518        1.34556702909278        5.78110758619789     
   2.55090155559008        5.39090178371302        4.20732965144158     
   2.34091456308726        3.75863916867444        6.44705295464019     
   7.96921104917435        5.55913772731051        5.73530915590293     
   5.88799694601360        6.25931663584162        4.20575615746681     
   5.73887254442366        3.67422419349705        5.84089706396403     
   4.19027880638246        6.03593077710473        6.52593106136920     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.893121566965     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.658795569355177       0.414593078633964       0.378024888183607     
  0.670704753276941      -0.677261738074279      -0.229052334063646     
  9.373052944435904E-002 -7.829212426999306E-002  0.422034366891150     
  0.395844454508507      -0.507839903694437       0.315297127944884     
 -0.579820324289790       0.198670857069794      -0.243556149506144     
 -3.923700163641824E-003  0.358506779546142       0.155598419153183     
  0.114891893224262       0.155161300066022       4.410367435746595E-003
  0.226967764190464       0.122204125885099      -9.156789257481990E-002
  -1.69827009492537      -9.287207004511400E-002  9.867020695856558E-002
 -0.108021298692720       0.130841860330986      -0.165269741750907     
 -0.221176176113057       0.420964880058837      -0.564180933793884     
  0.516883425807902       0.101297565489904       0.521271312913049     
  4.066168269407511E-002  6.925659681916947E-002  0.156374985252747     
 -0.224778647342064      -8.926518787764945E-002 -0.115243805399511     
  0.193008917501387       1.495623452448257E-002  1.065227019157780E-002
 -0.674596276872798       0.310502753644681      -0.422053299543840     
 -0.234329056923138      -7.959676985335845E-003 -0.599116897950099     
 -0.173931250920955      -4.698158116485276E-002  0.154550707324561     
  0.276662335801570       1.101815139122145E-002  0.441140040948754     
  0.209287123692171      -0.322746848111650      -0.113316910094074     
 -0.126657858060456       0.188908569843148       0.209129102312884     
  1.581589278114822E-002 -0.144892024963015       4.960218917657280E-002
  0.835063543345058      -0.275163232227712      -0.198624590249356     
 -9.460116114446869E-002  1.263046694859985E-002  0.143431173711107     
 -0.208022277238720       0.209833473371697      -0.174733149540472     
  0.642929678434010      -0.163538106758651      -0.620652959335854     
 -0.295530521683593      -0.308783923498499       0.352104211412810     
 -7.941592011411276E-002  0.179631658154587      -0.150768752189913     
  0.373779786543352       0.138891821849190      -0.257933983386066     
 -6.547974437256678E-002 -0.354166536676270       3.949226950112062E-002
  0.154488069092036       0.341498886212386       0.123075964763183     
  0.423316552521288      -0.134646108629816      -0.251583380532781     
 -2.802428389955167E-004 -0.393840699452797      -4.153760939124748E-003
 -0.793543067066766       0.153812922543463       6.921429337190355E-002
 -2.724800820729072E-002 -0.108712117604533      -9.698578602964325E-002
  0.237286424150409      -0.250794982864409       0.143819193349519     
  0.573324538843815      -0.124091998190405       0.433163628812105     
 -3.749649634132669E-002 -2.741296189785990E-002 -3.143244539414749E-002
  0.261578906910091       0.270061451535089       3.914668592614153E-002
  4.962795171027241E-002  0.309207017941406       7.669199144329363E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.34578661502570        2.54622699701422       -11.3920287811251     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.92797968393007       0.796083176014127       -2.27091419877754     
**************************************************
     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
--------------------------------------------------
  2.187437462086938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09021248100318       0.308532461086228      -3.387112878750297E-002
  5.034640976464086E-002   8.05521855710492       8.970684124279578E-002
 -4.071524288646165E-002 -4.434591205301410E-002   7.83684970627300     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.290285055664694        7.85042368061989       0.255310719703981     
   4.37673656271464        7.93260009570785       0.157111268673588     
  0.506192997852806        3.82362662949604       0.235416516867024     
   8.06707107472098        7.59858588186210        4.16153644093521     
   4.35991631111922        4.05747088319342       0.150717181040461     
   4.00785240874046        7.60137464703826        4.11405448578623     
   7.94860021966301        3.67627452014607        4.02479423570350     
   3.97379624155080        3.50542547708978        4.06687496111213     
   2.12871585297791        1.64788393809357        2.11454928669087     
   6.20666812561221        1.79598746494214        2.06182750102047     
   2.16819014696373        5.69151924603365        2.21449114124369     
   6.16632226600036        5.83266586596048        2.08273763988419     
   2.10315459108610        1.63661852092988        6.00645834799573     
   6.16444530123354        1.79139899684651        5.97979712822817     
   2.10550751196895        5.66028025234597        6.08522858228964     
   6.13420797440967        5.77767125404396        6.07240367583916     
   2.33355804588205        1.27631179324119       0.128748367310308     
   1.77587496062046        7.59172573646796        2.56070726421106     
  0.272457522892545        1.98725365676569        1.78745922447893     
   5.73817474865517        2.07188436834128       0.166773194681303     
   6.52178102042712        7.98106919907132        1.85747042422586     
   4.06667324945979        1.41178919412666        2.46949953607626     
   1.83081032831940        5.94935906204528       0.171160596527429     
   2.45005888300247        3.82761196122968        1.81328816992221     
   8.09744728340819        5.63356392393283        2.51446604673422     
   6.50079704900921        5.38464040478648       0.148721858308525     
   5.80460777851159        3.65809864224219        2.42334094587456     
   4.30615187733295        6.15553588123508        1.66781445478297     
   1.94177266809393        2.18111712852334        4.02429839681116     
   1.84599818202288        7.58401611464861        5.74372282348170     
  0.152226013571728        1.77839753662145        6.45732241763985     
   6.81136500442888        1.59955398602191        3.99729444033417     
   6.41707615416520        7.90130812926751        6.43220764223831     
   4.00699139552175        1.38891723119244        5.62719627021989     
   2.63965809840313        5.48165330338873        4.15105594453085     
   2.42651574613843        3.73199106585690        6.45922420167287     
  1.596540684512309E-002   5.19271764820971        5.69763749924555     
   5.88379805708809        6.17728483523882        4.10879288317762     
   5.81766870863476        3.70670470951674        5.67981275170425     
   4.21100978274465        6.00075899792859        6.44083468335922     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.906895902743     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.791556271128522E-002  0.491603325721807      -2.247412366463924E-002
  0.187133606432799       0.852840269832527      -1.352311987198412E-002
 -0.559621539683455      -0.646248935802526      -0.556143625532592     
 -0.102025912094328      -6.009240352877061E-002 -0.343140314943740     
 -6.925877742871366E-002 -0.613677572820287       0.217680248318343     
 -0.523737037476657       0.134773461122032       6.916613757742299E-002
 -3.970478805266012E-002  0.459226041048904       0.125941386112275     
  0.333436335959550      -0.172616602772852      -6.809654520800541E-002
  0.514708183847231       4.512178917347383E-002  6.736255230164719E-003
 -0.352596711381959       0.332166677976993       0.132956822398211     
 -0.180067119017977       0.479618835016940      -0.368014397916083     
  0.711861037448796       7.423885387712090E-002  0.615087805600376     
 -0.447831956409032      -2.114143051462574E-002  0.140572812281048     
 -6.005954730113740E-002  1.261605095088069E-002  0.582469879439708     
  0.429180051070949      -4.821287134036441E-002 -0.342978865088336     
  0.603299810376590      -0.118088158986382      -0.394884808526380     
  0.373596922849616      -0.270511093412458       0.313757323275822     
  0.245635702932974      -0.116456940319794      -0.187725454125552     
 -0.376579862702358      -0.141039851445139      -0.100342765157591     
 -3.832153241386623E-002 -0.258152130890715      -0.488912970230053     
  0.306891569533834      -0.357074058220851      -0.271171818802442     
 -0.399496174856886      -0.289069908346247      -0.108912588649029     
 -0.428955238051630       0.326698528489175       0.630021021339787     
  0.396063110554403       3.254803259467635E-002  2.117129717248822E-002
 -0.101786077893296      -0.250392017269097      -0.433906771279991     
  6.915066238528117E-002  0.273330135308873       0.163261913085089     
  8.464866500411969E-002  0.521396505458657       0.148210303084271     
 -0.196251122560780      -0.405763814153890       0.686544371229532     
 -0.484358582714521      -0.355668406655441       0.595394037661247     
 -9.613953394655639E-002 -0.273838991232805       0.112491845708672     
  0.352569879309979       0.341540743381765      -0.376336118453124     
 -0.890796363033488      -0.395196656368425       0.300902804662121     
  0.264726536289804       0.188369236756751      -0.194825733326561     
  0.330706104303480      -5.632641556249696E-002  0.115646344996466     
 -0.208714083728520      -6.520631569739524E-002 -0.319960561649325     
 -5.118380795500346E-002  0.279032166594083      -0.285038294953303     
 -0.238556140763436       0.372448935966116       0.326469161518670     
  1.718690310130093E-002  5.128539890511977E-002 -0.215554084665343     
  3.030826203504613E-002 -0.529510205995608      -2.987198113716037E-002
  0.502435408588571       0.196104348929645      -0.160102394440910     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0926298502238       -1.40114874262494       -7.08895447521366     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.86970878212881       -4.63850182404406        7.89270919814736     
**************************************************
     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
--------------------------------------------------
  2.155275110699193E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01392226516199       0.272715685457734       2.754236353496934E-002
  5.159777451313937E-002   8.17903083404611      -1.462591994642139E-003
 -4.059591292563842E-002 -4.421594117487494E-002   7.81388113493049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.248773685299033        8.05033094406813        7.68371180217449     
   4.34469606843434        8.05392220809659        7.80644006001039     
  0.318333491771369        3.94026200491563        7.62103875012345     
   7.94984659976937        7.72860795220588        3.76909247968680     
   4.17000169834231        3.97079397391103        7.73128205408829     
   3.94527866936203        7.71405602190220        3.83791785393885     
   7.67330106278900        3.66887655845137        3.81854285332460     
   3.80603478739290        3.52265131987900        3.82038937952327     
   2.05400429192868        1.68509680777514        1.83737809100048     
   6.07969814003864        1.79679590362279        1.84055397383199     
   2.07917048122805        5.75094857962407        1.83142151390316     
   6.11206836107616        5.86443943145708        1.82515042753648     
   1.99873365671482        1.68314768393253        5.76099051843804     
   6.04163765878810        1.80873988963300        5.76878551738336     
   2.08645212912931        5.82197847994943        5.69261745943375     
   5.99846038761399        5.88798628574086        5.75476202468001     
   2.24281616729834        1.33076273231326        7.73518913512728     
   1.69710627753364        7.66274707359689        2.13863151022767     
  0.183229112693557        2.01186478851947        1.47793850000178     
   5.62474239146576        2.06038233695792        7.77808377111640     
   6.35873037309480        8.07711901218054        1.46802589193888     
   3.94193310935798        1.33726918270401        2.27943701956004     
   1.65241270600680        6.09999892174774        7.69925601179001     
   2.37349607960299        3.85715980757696        1.45923853584856     
   7.98482398275944        5.54241783158250        2.17872533092231     
   6.25601154419562        5.50407406909182        7.67961483164826     
   5.69992702198828        3.67550340485222        2.17192741603376     
   4.19876425092898        6.22424232277125        1.52200696236416     
   1.66169239215575        1.96641656241308        3.76149846366805     
   1.69711222173092        7.69259422546927        5.37083703694189     
  8.241424120571862E-002   2.03164321045725        6.00686265557209     
   6.39179743547969        1.48379783099863        3.79436513683919     
   6.54601449631772        8.19454271086441        6.04937631857749     
   3.87718565718924        1.40287697160195        5.44985444669303     
   2.53030495650364        5.59451891696056        3.74646711858623     
   2.38295599184414        3.88179538272427        6.05259161292637     
   7.87799726241545        5.59637163210915        5.39038566505203     
   5.77627267483628        6.34601614028059        3.81075096803803     
   5.66627637900762        3.74074000767698        5.34367479629935     
   4.11115252684649        6.14395856627217        6.03814807161064     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.817721439416     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.508081133963667E-002  1.520033995751367E-003  0.127478241342317     
 -0.429457360752840      -0.262319814104506      -0.372470000324232     
 -0.227460330184757      -0.585369141930547       0.293506456269973     
 -0.165440005111767       9.555201139120542E-002  0.300797061275123     
  0.314070600895204       0.368597880014361      -0.199433182941940     
 -0.871670506551971       0.236992779993298      -0.239635390017906     
  0.661386688316136       0.182351576762723      -0.247960649922806     
  0.114716347640675      -0.178036406049468      -0.122474234188110     
 -0.472266186477007      -4.748542717106109E-002  0.561112023947783     
 -0.169942651832956       0.232292015655595       0.409593043125633     
 -2.914398132340320E-002  0.953872417616103      -5.231120742873951E-002
 -0.692790971769420       0.284004319842219       0.347863741636583     
 -0.244793085251185      -6.964874459124767E-002 -0.542232703401063     
 -0.210314652816844       0.556063267605120      -0.232167113014839     
 -0.338097387744205      -0.241423500872372       0.405170250744955     
  0.368936494044373      -6.960210884870553E-002 -0.391156749788277     
  0.521301766024419      -0.319357977614001      -0.495756945430397     
  8.583739248327747E-002 -6.896340355413934E-002 -0.124355398771156     
 -0.371708011964149      -9.460736495021296E-002 -0.183281693494874     
 -0.264639866629505      -0.154196908051617      -0.724567910201692     
  0.562636641843847      -0.116825379743204      -3.003758796312071E-002
 -0.318378253191733       0.342405053412293      -0.627526699521630     
 -7.706269920009708E-002 -0.547339035462132      -0.328605676024177     
  0.395486738672086       0.135067522243585       0.132922408454760     
 -0.181411475091843       0.168016021467361      -8.805660245786343E-002
  0.155874673991123      -0.224665069998594       3.601245068599754E-002
 -0.238498109460297       0.464490588933488       0.296237337798020     
  0.147980023346744      -0.241410134317117      -0.206724960109700     
  0.406978677549692       0.554867566046720       0.386428867866773     
  7.572969655191869E-002 -1.884342977719653E-002  0.296449596313595     
  0.301178543649687       0.161950075034548       0.460716842505050     
  0.127671351568071       0.118319685936339      -0.185173373028372     
 -0.645659667759991      -0.980945740595039       0.341164050266618     
  0.393526152561541       7.499593497235126E-002  0.132343892483375     
 -0.137139891309670      -0.411415280755244       0.222604559649561     
 -7.253516281997403E-002  7.539496354703071E-002 -8.654118319547513E-002
  0.515797800118491      -6.517359734898412E-003  0.173782373676950     
  0.694774587506179      -0.398397143234583      -0.158187486024863     
 -0.156331160628551      -0.553039599290551       0.350293197823067     
  0.410792979955261       0.573079981456033       0.484646500681398     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.33369620706781       -26.3431594839927       -6.80032753181363     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.74759107162310        4.04402829515384      -0.150849046447373     
**************************************************
     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
--------------------------------------------------
  2.155275110699193E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88861102261055      -8.852794436023120E-002  3.659519862980706E-002
  5.044395888978950E-002   8.04469984698699       5.794176780360238E-002
 -4.109622108485812E-002 -4.476086293065049E-002   7.91018020067101     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.666313399575963E-002   7.92366317581669        7.73073688117458     
   3.97139214264133        7.79342791218202        7.78258386768347     
  0.135542848129699        3.86457228691115        7.66063390651711     
   7.70239227319471        7.47329724056512        3.80214835699943     
   3.95987224172374        3.83627041411661        7.78006033884254     
   3.71612916319176        7.60757156609346        3.77685821105062     
   7.61455297790698        3.45457361715722        3.74350960528954     
   3.80350892385964        3.43002309207535        3.73394196819650     
   1.85621912198579        1.72128809066071        1.71396842311321     
   5.79968297655009        1.65374193847277        1.69651530489484     
   1.96262779093799        5.70020271940085        1.81286135178093     
   5.85567971325265        5.68224207714264        1.86428962302057     
   1.88778357107919        1.66617212308874        5.62404563020101     
   5.87525116866281        1.53084828868218        5.66271200454984     
   1.96572384215176        5.68017421980885        5.67636279996053     
   5.90327468067171        5.52793800920418        5.73728353263572     
   2.11816764177216        1.31382484260579        7.59853702195285     
   1.83150309991474        7.65210324530040        2.04106973310575     
   7.83525490133490        1.90742379795926        1.42958503742366     
   5.46639962479978        1.91954213324913        7.48995877600770     
   6.09834794492928        7.74611770805812        1.40492237625917     
   3.75174641517302        1.47368981967495        1.99472828941061     
   1.67301165038158        5.93576368511955        7.73914102608198     
   2.13375632256982        3.79554584268640        1.42445622897869     
   7.80926248302117        5.38800922287782        2.16265584611279     
   6.20672339507425        5.20477836095604        7.68605624274596     
   5.54534766443772        3.58015659363100        2.12769896844405     
   3.95465785767947        5.85435990696538        1.48179412290962     
   1.65813457777844        2.03102099988832        3.72142420575086     
   1.67694968559233        7.61477666788399        5.34611911688521     
   7.84193919534803        1.92452473401934        5.87194763464884     
   6.20004004437722        1.31764294377200        3.69500131103649     
   6.18339769074569        7.67948810960757        6.09036267671482     
   3.85324763212123        1.38297542286111        5.33424098693997     
   2.44520216122533        5.43878891881367        3.74816919359560     
   2.25449052819394        3.75382952509129        6.00745365978235     
   7.78909013531852        5.39047298968171        5.39019312303661     
   5.67152577886904        6.20418879997807        3.77874399862540     
   5.62005968586329        3.49876247733228        5.28162786714589     
   4.00269935230248        5.97926466320013        6.07065751844968     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.614991244191     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.174311466530937      -0.571979168677193      -0.279092958378485     
  0.199986092452243      -0.465241391798035      -0.503460915748651     
  0.111307657286416      -0.237303629536331      -0.133698324235776     
  0.452200533197467      -0.108962967665759      -1.707009711351657E-002
  0.154791174274482       7.056639787956319E-002 -0.688183176024883     
  0.219981825455953      -0.108603661755992       1.553701625953904E-002
  0.253398968674238       0.104978230032202      -3.820000873528154E-002
 -0.504977710764007       0.191808093597983       0.277709277953377     
  0.229232562209238      -0.114737686212280       1.146800818681030E-002
  0.158389886527079      -4.247278750281860E-002 -8.065871865951547E-002
 -0.206249784527659       0.240537947270817      -0.236221049712917     
  0.528516736021679      -0.258560064455583      -0.828746827399643     
  0.209080583445971       4.482769037354480E-002  0.499930142458421     
 -0.544260995277423       0.822963801851434      -0.270909888000704     
  0.128329194552695       1.621354621589183E-002  0.437979259206849     
 -0.653939432313560        1.21808492461126      -6.654572226700139E-002
 -0.392703891499097       2.193721726228389E-002  0.129366393258622     
 -0.582302021683670      -8.368464538386104E-002  0.244220141810389     
  6.545165686764769E-002 -4.327191912528826E-002 -0.225050277885292     
 -2.094268183988959E-002 -0.244663032774917        1.04982042903752     
 -4.633827557502819E-002  0.222528531416548      -0.154427327125366     
  0.750591880742252      -0.155610528865039      -2.029912608499588E-002
 -0.587399841420902       0.269655504166738      -0.394456171131332     
 -6.526041693854771E-002 -0.299243741575097       4.568807213710638E-002
 -0.151654428261931       7.443809364765645E-002  5.651683515680510E-002
 -0.438600244756356      -2.637908113731369E-002  0.476572419333146     
  0.412845177763062       7.593425855262156E-002 -0.278427070837718     
  0.553517720420149       0.425828174225420      -0.258198071239126     
 -0.108634191274927       8.040165119122410E-002 -0.482934764284357     
  6.927787891820988E-002 -8.500319127677357E-002  0.155633817643496     
 -6.557536434764689E-002 -0.151159946901678       0.675550883210961     
 -0.176962743616374      -7.155128192697564E-002  0.616257119010274     
  0.241912548691513       0.538447272169007       0.129106273338554     
 -2.696142813011997E-002 -0.352463912010250      -0.116200437549370     
 -0.369287519404104       5.587997493947888E-003 -0.159724862433436     
 -0.284065687533474       0.150809337277177       0.172663141888156     
  0.357288181336096      -0.627505836055206      -8.830802114871282E-002
 -0.290470178071477      -0.588406879151040       0.187971949705103     
  0.160459107612985       0.192022584517540      -0.104608795606654     
  9.405637407153429E-002 -0.168377595503145       0.287651195648131     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.7834516808140       -10.0301556853077        3.55849466466358     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.8629560900409        1.89994193991628        1.69532253090063     
**************************************************
     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
--------------------------------------------------
  2.155275110699193E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89199845974545      -2.510429037722551E-002 -4.591999972852911E-002
  5.047288086705846E-002   8.09034623927035       0.108138462954059     
 -4.089839936262324E-002 -4.454540100383016E-002   7.87210357400074     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.110616559735542        7.88524641791973        7.69544476333380     
   4.05448435134660        7.86905426654249        7.74607750263166     
  3.956961738170234E-002   3.80422085965675        7.58920060768604     
   7.72729662378908        7.63442283631658        3.76836117317583     
   4.07610445176369        3.99080401747474        7.63878330061668     
   3.71257272597309        7.60460105539495        3.77441948556768     
   7.73694228177057        3.60921086192412        3.66964763799843     
   3.77181413398501        3.55686368706793        3.70826636550303     
   1.96569812051156        1.66726217869884        1.69951463234536     
   5.89769719161566        1.68944291245540        1.71110640760314     
   1.91249771713261        5.73648796106087        1.78598515982088     
   5.86596730821371        5.75230044464638        1.74643331792898     
   1.87845684782867        1.68741793243216        5.73333253822991     
   5.77806753945992        1.79440118758168        5.76410765170873     
   1.85546995825930        5.74694181572332        5.77458454496619     
   5.82044019919482        5.84665055978292        5.68492339388130     
   2.12315446385943        1.17212424409787        7.65692288572359     
   1.66235222237649        7.66985020807363        2.21616772232497     
  4.462897521202742E-002   2.06366286250579        1.37356995464118     
   5.37926775519431        1.89251650317872        7.71650096821698     
   6.23470381615526        7.73788984853752        1.54583978902916     
   3.80893767829805        1.37574202022101        2.12330514482520     
   1.53284623107923        5.97185216526403        7.73316139475497     
   2.30387679038305        3.81848761874305        1.37831294733502     
   7.88934637715183        5.36950690124951        2.13156530082618     
   6.22439027419511        5.52057713580338        7.56958344933054     
   5.58974544796646        3.91788029599913        2.12810272791942     
   3.83147588350338        6.05521039724210        1.43272605319770     
   1.62856381209854        2.05040973523426        3.66430399894670     
   1.58320733162452        7.68617962897489        5.47955182439610     
   7.81412864475547        1.92461135923707        5.95883899790309     
   6.24770366040006        1.58915586844798        3.58819019637582     
   6.09007323592573        7.91318991378116        5.98055107932263     
   3.84602892807028        1.49259861828348        5.39656318030180     
   2.33184083878137        5.43522173172679        3.70271093249253     
   2.22063623228449        3.79870595277771        6.00041513101849     
   7.76333525731716        5.36016483574784        5.36715470971469     
   5.55842537816024        6.07704097917038        3.78911758242881     
   5.43139284533310        3.66720890776140        5.59630126027140     
   3.88690279261555        6.12095789815284        6.04992331516621     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.513468947654     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.815107860530345       0.101307189162566       0.221354669953761     
  0.357176989411754       1.790232380108446E-002 -0.325715268779407     
  0.517056405724023       0.321238851808818       0.380597906665226     
 -0.402573614624317       0.162668483781006      -0.172565442640068     
 -0.787749088696585      -0.162117608278959       2.755841752585216E-002
 -8.603337388656586E-002  0.296447130660805       0.466617715101313     
 -0.181159209927584      -0.348584647542008       5.153885864131726E-002
 -2.094382188420050E-002 -0.378961013854911       0.293057216696610     
 -0.857198404504666       0.727013266463064       0.542109817078301     
 -0.225478518139714       0.385889243458716       0.222975828492702     
  0.212109220958007      -0.367964196738792       0.164521459618940     
  0.621846188437853       0.935424670243702       0.512937104954262     
  0.526678556613745       0.343979193642314      -0.938647001896793     
  0.216451670370975       -1.17804274754023       -1.18790500591890     
  0.638200205015872      -0.343323312564349      -0.791905748849818     
  0.451974025703547      -0.591153188929588       8.777437266563026E-002
 -0.113007606629403       0.166096663062838       0.204223098161722     
 -0.194322215201718      -0.346673359491660      -0.205286170044034     
 -0.415379985986085      -0.173188263402317      -0.234962437371343     
  0.215469780914916       0.248066956535900       0.624593070747350     
 -0.113581078276946      -0.330216039067986      -0.138181142618983     
  0.855989817944154       1.290649736375351E-002 -0.203966138328999     
 -0.303981388237197       1.575758409978220E-002  0.535420591104114     
 -0.350945820484011       0.117535395888531       0.150387857007684     
  0.166549168750308       0.471126110944569      -0.469892375123832     
 -0.483999270552945      -0.249308252654508       0.613281703165785     
 -8.347083725387910E-002  -1.20173899218705      -0.694742975528553     
  0.529921997562234       0.350363301740525      -4.370400500279367E-002
  0.235415658285115      -3.750717465706619E-002  0.187061187611937     
 -1.062291013164140E-002 -0.307920968433344      -0.153148362105616     
 -0.116532471177233       0.411019620346632       0.304439139693199     
  0.114191998949857      -0.173544307552499       0.427932521035472     
  0.333545433245589       7.330818494313673E-002  0.237068218896260     
 -0.429968688243566      -0.540611638071723      -0.360134670710398     
 -0.180252898123913       0.242918702527024      -2.014122803467719E-002
 -0.439620762350702       0.267783757011434       0.231571872954353     
  6.839248908262346E-002  0.328664517752404      -0.129068931054549     
  0.116163402260497       0.421466156050175      -5.280625527341792E-002
  0.450747405548709       0.332667714321562      -0.515047090139183     
 -1.319445404969654E-002 -5.053188207319275E-002  0.111634629794277     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.34459707787115       -11.8815632043330        14.3344900261867     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.57492156017148       -5.88758059085166        2.57741326477865     
**************************************************
     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
--------------------------------------------------
  2.155275110699193E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89138587663948      -1.785042444370740E-002 -4.877424699907340E-002
  5.043490094100549E-002   8.09123366908436       0.116584261294626     
 -4.089418002338918E-002 -4.454080541668524E-002   7.87129143768256     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.109253405140326        7.88620112452719        7.70596095265597     
   4.06807386331087        7.87909987683573        7.75228162652729     
  3.863312008171198E-002   3.80370979677599        7.59521337091144     
   7.73278548269309        7.64399024183126        3.76987100505620     
   4.07556466948950        3.99863090414569        7.63685739561396     
   3.71076534488544        7.60068107108394        3.77902367180990     
   7.74077185720223        3.62444562486427        3.67223515226674     
   3.77115933934511        3.56535275151506        3.71179006545230     
   1.96158057087757        1.67331040284734        1.70433170055255     
   5.88139127642783        1.69809849726228        1.71203527873874     
   1.91913807720374        5.73461588549392        1.79238674262502     
   5.85542416013452        5.76041074528428        1.75551306396668     
   1.88799520587309        1.69184440550345        5.73340291585839     
   5.77944748345585        1.78552285414832        5.77242103126236     
   1.85448880424493        5.74803171407365        5.78597910257400     
   5.80879114959502        5.83333382741178        5.69181531097502     
   2.10129286885604        1.15506769401704        7.64606204635532     
   1.67312256625866        7.66580261964807        2.23320341666002     
  7.017787063600346E-002   2.05740451657254        1.38834721524491     
   5.40132330775794        1.90056376694141        7.73319294634186     
   6.24185579808295        7.73867699774364        1.56505444756144     
   3.79665162867799        1.39126623561299        2.10789034997211     
   1.54678309787818        5.97912315414029        7.75297612332724     
   2.30340838892075        3.82473695421443        1.38874045101981     
   7.89769414972592        5.36103010935049        2.14498712243631     
   6.22189960495013        5.54110589838187        7.57681287381090     
   5.57273423821696        3.95478245264211        2.12270022635189     
   3.82365157632043        6.04561353970631        1.45666981719176     
   1.63269754142046        2.07538820678116        3.64347282728585     
   1.57110735423312        7.68453629893435        5.51512985579423     
   7.81392636342918        1.94410515410308        5.94226380634658     
   6.26406885949895        1.61454097902038        3.59253034180364     
   6.06123417943608        7.91558616570074        5.99120227017351     
   3.84249836413459        1.48654948947717        5.40812288408963     
   2.33642781324186        5.44966316675442        3.68196119068772     
   2.18577733318345        3.80740383858278        5.99602020039813     
   7.77346691174017        5.39003795428544        5.36579887770118     
   5.55584236942772        6.10654514354130        3.81208301925715     
   5.42348385250890        3.69432160086462        5.60155237555487     
   3.88826431526690        6.15061719281896        6.04197567053000     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.430603437679     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.746861838007374       5.211183729729151E-002  0.169513502068693     
  0.169885695169727      -1.701930707392882E-002 -0.324418406457585     
  0.534016098981893       0.290761314175867       0.383453174533181     
 -0.453106670113446       0.167018298849649      -7.720091612914826E-002
 -0.830354232657489      -0.164781052502990       0.112627434251691     
 -0.115121765846230       0.374820855220385       0.509091094525404     
 -0.176029939590469      -0.470599630551240       0.154603803372821     
 -6.411741143321024E-002 -0.389815842942142       0.229269831583102     
 -0.814438983523836       0.658553285789334       0.339124073357495     
  6.078221963091526E-002  0.353210585813797       0.557062611636999     
  0.107935204847903      -0.328521776576442       0.146405852857307     
  0.781821890930459        1.19003106820468       0.530918116364920     
  0.270266208637054       0.296979670135866      -0.957363452635484     
  0.210846776820089      -0.783142854995457       -1.34543945438372     
  0.552288490902903      -0.141940712919680      -0.819802000740724     
  0.662757312712858      -0.292552191021535       5.716085966565598E-002
  7.850513068338361E-002  0.241597207462791       0.442425058919547     
 -0.252394402526693      -0.277334078890381      -0.223204632179657     
 -0.753189472370178      -9.880396938070692E-002 -0.361528797786418     
  9.325634041090183E-002  0.305194037573074       0.429378711370994     
 -0.191300373377284      -0.298114815114904      -0.151895832119073     
   1.05496032070283      -4.944749541545630E-002 -0.114071243430695     
 -0.372313052148454      -4.378855803362621E-002  0.525523560115102     
 -0.292467366577628       6.844175247738894E-002  1.353550488761820E-002
  8.944558415172645E-002  0.623328637621698      -0.619271221842726     
 -0.510608089146624      -0.335679523627684       0.636279953143701     
 -8.174084775913658E-002  -1.55571918491428      -0.631684958691593     
  0.670239903045497       0.502605427956657      -0.217061238866429     
  0.337776658589204      -0.129347385723514       0.436255473909359     
  3.387735748646947E-003 -0.227349757950745      -0.342692258916101     
 -0.132653050481734       0.339419142935406       0.384680549088651     
 -2.790656499430567E-002 -0.222295009396452       0.249058266685410     
  0.476948350243215       8.207626849656022E-003  0.288694695073349     
 -0.349892898591240      -0.421837802960214      -0.342407433392392     
 -0.130696429541582       0.138761972569700       0.258103556729309     
 -0.201929084121637       0.189149303532185       0.297073379253953     
 -6.060472213913341E-002  0.267325954220486      -6.515738973393413E-002
  0.187250043953648       0.260371934716525      -0.302188505997514     
  0.410148318743193       0.126373821156105      -0.462909363485868     
 -0.205497281693905      -0.234552234567261       0.191624154748896     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.24006184714426       -9.17477083069468        17.7081262288620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.65021146335143       -7.53201555498462        2.36437746514277     
**************************************************
     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
--------------------------------------------------
  2.155275110699193E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89087936213141      -1.124721542909608E-002 -5.125101299097155E-002
  5.039201831406849E-002   8.09111432011090       0.124749483652810     
 -4.089316412177502E-002 -4.453969892485320E-002   7.87109589744633     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.106636114469408        7.88603532139371        7.71802266222568     
   4.08238907095257        7.88715009095990        7.75871491746818     
  3.850134399037661E-002   3.80348636907347        7.60192877247126     
   7.73854399930972        7.65207564467174        3.77197171547976     
   4.07455991758513        4.00623032421853        7.63549361827688     
   3.70926242957216        7.59577189025793        3.78413241442755     
   7.74471956830469        3.63775056035938        3.67497076135844     
   3.77074156419736        3.57274729111436        3.71582703949811     
   1.95503257231299        1.68047864119367        1.71172058796283     
   5.86404883705091        1.70808460719482        1.71637178436745     
   1.92586724333523        5.73125073549492        1.79910010603864     
   5.84927889247708        5.77244876707617        1.76806015343104     
   1.89818433594899        1.69777795018215        5.73049368134353     
   5.78257635972131        1.77427395949621        5.77478133182416     
   1.85525416174099        5.74721654159287        5.79436121435826     
   5.79919926018626        5.81674985165705        5.70000104319606     
   2.08197049567618        1.13978889082472        7.64031208119587     
   1.68213043828423        7.65794959595093        2.24423687079445     
  8.575580613130389E-002   2.04885016760342        1.39838926979279     
   5.42485518884825        1.91348814437648        7.75333601548457     
   6.24616349569733        7.73110190003977        1.58275600643934     
   3.79524146095323        1.40484902532128        2.09143995710098     
   1.55368349537254        5.98342399602473        7.77653559875941     
   2.30091666060030        3.83012295444475        1.39859704066251     
   7.90524187048327        5.36107833214979        2.15173806218333     
   6.21241675404010        5.55416656558145        7.59462808176690     
   5.55348175049529        3.96792263259164        2.10454501674038     
   3.82701501172779        6.04163286702768        1.47730045819375     
   1.64227500183072        2.10107634281402        3.63213441604372     
   1.56046686833006        7.68092869158071        5.54691673050116     
   7.81274568634964        1.96550550909862        5.92982731781069     
   6.28036032859124        1.63596514046657        3.60209745471928     
   6.03979736151820        7.91677471145784        6.00559440706089     
   3.83320152870759        1.47348716854490        5.41609695900803     
   2.33944055846437        5.46471634198397        3.66789311007074     
   2.14769204497204        3.81602256338870        5.99587868195028     
   7.78296895294052        5.42231883165949        5.36400104795245     
   5.55520254113603        6.13999943081544        3.82923836307768     
   5.42237111124037        3.72081032309894        5.60110275375099     
   3.88828171608026        6.17388615243787        6.03998554584222     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.399482863410     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.651676518790231       1.328207547625306E-002  0.139620105932596     
 -1.975223985754418E-002 -2.981134613451334E-002 -0.290219613661349     
  0.517052379758310       0.264441605945126       0.410793542029697     
 -0.466559315054576       0.135050882450168       1.017106643695709E-004
 -0.833865871165354      -0.173426698251762       0.268967156122179     
 -0.156616157089693       0.472902613335841       0.505892215828957     
 -0.178029538559142      -0.518115446274903       0.220642601933913     
 -8.357877977015503E-002 -0.384808588060022       0.103424863342422     
 -0.636320932453468       0.536772924566838       0.115171393365601     
  0.324341104376784       0.317363326105142       0.862954139004480     
  3.277928128827274E-002 -0.229108138228284       8.855192308056699E-002
  0.855685635700126        1.11624348000957       0.513172121698978     
 -3.738494446831239E-002  0.205150579325446      -0.850511716500813     
  0.179953067591614      -0.421394445428410       -1.36329398782955     
  0.435302803172221       9.798487252312731E-002 -0.755264555731164     
  0.847798192195245       4.148674600488718E-002  4.318777215777525E-002
  0.238995802949332       0.342075060724390       0.559812791213234     
 -0.297659667562069      -0.160566868741670      -0.200305662340899     
  -1.01160074401040      -3.939583962860498E-002 -0.403909391446572     
 -2.410917577078234E-002  0.318588900297404      -1.428437948264857E-003
 -0.230879218048050      -0.135503348147379      -0.154802488525659     
   1.09016139305082      -0.102709875064064      -1.267453037110667E-002
 -0.389493192835641      -0.101303728299431       0.381099330109030     
 -0.232461892814765       3.554672535697481E-002 -8.385583150771599E-002
 -2.058241361753501E-003  0.661322436151004      -0.656517377464113     
 -0.507502285666808      -0.397583427527169       0.495501126932815     
 -3.160354549899799E-002  -1.57265689316907      -0.495328836772228     
  0.652476693532638       0.580724685409069      -0.338591088925515     
  0.385051397599294      -0.202093080857903       0.613649446932827     
  1.793848571222884E-002 -0.137976605184488      -0.511838657101658     
 -0.101586595612434       0.254713763511544       0.428737830770472     
 -0.170360094699463      -0.259593500990009       0.121227929010645     
  0.580619704262098      -2.102809727662161E-002  0.324959026087275     
 -0.156892452104348      -0.266784181437063      -0.308483847094287     
 -5.910146598145200E-002 -6.988460685537269E-003  0.526794529129912     
  4.715508819784395E-002  8.198916940921312E-002  0.326557828461508     
 -0.200033884624240       0.175261673740627      -1.792712860623180E-002
  0.272767763646600       4.416336304588990E-002 -0.436746909503823     
  0.340665648462497      -0.151536317252794      -0.413972404803375     
 -0.344229207823011      -0.404882719243688       0.227581097770025     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.01068136423979       -7.21023462959753        19.3376871777009     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.65030025038369       -8.95901292808526        2.67349150187359     
**************************************************
     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
--------------------------------------------------
  2.170524199265039E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91928046524576      -7.502559577477068E-002  4.077191745525797E-002
  5.008182562726651E-002   8.04302819619901       0.126083607692086     
 -4.078277707316638E-002 -4.441946841596708E-002   7.84984865325309     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.420620425966228E-002   7.95587558959190        7.78355342048564     
   4.04890963123649        7.81271865949086        7.79089852280186     
  0.112029449624858        3.79516093595424        7.72179739909414     
   7.82846034132054        7.62087668155042        3.87880327851528     
   3.97605861388331        3.88688810580239        7.86880019124401     
   3.79990584633062        7.65929248196681        3.99661254717447     
   7.60441504865282        3.50235671072585        3.89669124773107     
   3.73850515662843        3.53039180285745        3.79546603701845     
   1.97305967657361        1.68970015402496        1.82603314401099     
   5.88074771059061        1.66825459367602        1.83832575487941     
   1.89480279930225        5.78018330910716        1.94755131353622     
   5.87127271218217        5.72432428686701        1.95875391459390     
   1.85176760700809        1.68469688413763        5.78667866529879     
   5.77278840257097        1.63615338164150        5.78447749855646     
   1.99424958566135        5.59230876492869        5.86933885563355     
   5.89430766241236        5.67519743182291        5.83815119382025     
   2.16488297820516        1.40013226280770        7.65108728047131     
   1.61045780925763        7.75459415462979        2.23411512416863     
   7.87468513590507        2.00927617698023        1.48361995139970     
   5.46194387296553        1.88402655413704        7.71950576119035     
   6.24897843139042        7.74793313057183        1.63396850919417     
   3.85719761835220        1.22249006677686        2.15543246276741     
   1.50953285036943        5.95514602681683        7.84505759988620     
   2.24331460987971        3.74432476645020        1.63220804476709     
   7.88590897285939        5.38114793433331        2.21973563161300     
   6.04969841581295        5.29523875055554        7.83237652050162     
   5.61393262085028        3.59754225924420        2.25064402870279     
   3.88583228097674        6.02905320842708        1.54239906473308     
   1.55257786461811        2.04557552311088        3.81177229158150     
   1.73367303525764        7.76632579552879        5.65567769556479     
   7.84656679693720        1.87172727490819        6.08390551640311     
   6.16532671827348        1.38180620109667        3.83548448277440     
   6.12011102177979        7.78896771003286        6.28213018057011     
   3.77659683262197        1.49505278669307        5.37972060206655     
   2.43739535040998        5.48320078496103        3.91721878254831     
   2.09375143714604        3.55220801081425        6.10616745300738     
   7.88210974268097        5.35149088598300        5.54895653125525     
   5.65825134026074        6.08878632634482        3.89384215655336     
   5.59382317501884        3.49198279806383        5.36959425577469     
   3.89307940808373        5.72362188458035        6.22104259726057     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.479654300339     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.325260457907472      -0.416601618293158       0.185721365750271     
  0.126498071739645      -0.255873771899963       0.521869948340229     
 -0.386700324498781       0.513516378304968       0.323080846248297     
 -0.370315580812332      -0.368219709104395       0.484257683184745     
  0.182553672955541      -0.402571325908321      -0.480800862614212     
 -0.139321805709158      -0.467450512017791      -0.506674023444835     
  0.303554721544203       0.319425047697680      -0.313196899977329     
  3.718209048752630E-002 -0.235956926974411       0.488482904256529     
 -0.919918564553934       0.395060287633460       4.475010719469983E-002
 -3.722008109611802E-002 -0.370381318483597      -2.559494197693054E-002
  0.485887721440441      -0.563534936394135      -0.157759257429791     
  0.447852601579704      -6.411416845178086E-002 -0.503541582274289     
  0.305101277240637       7.108668635794374E-002 -0.994051942601892     
  0.584090852944817       0.250841347004275      -0.101089174457053     
  -1.19327135622455       0.824354774850289      -0.264647996892711     
  0.175735526545520      -0.404201731629371       0.395506068673537     
  1.532867063444806E-002 -0.477607819023267       0.378169950969272     
  5.914203346844645E-002  0.324796938235067      -5.756833447826516E-003
  0.610058733922940      -0.466753382207458       0.266714714253621     
 -0.365021977210042       0.297372705626927       0.265816990482626     
  1.148466480984446E-003  0.589816047629801      -8.585870472122449E-003
 -8.647326979206139E-002  0.551074563821521      -0.227118881568996     
  0.187891548357606      -0.281424356108591      -0.610464961583897     
  0.182488587260308      -0.397320388194240      -0.154617582720557     
 -7.213924340092107E-002 -2.196048550046093E-002  0.508571263056331     
  0.315315548410658      -0.291541332695364      -0.207320310388345     
 -0.364111426942701       2.049858466707799E-002 -0.232873358976348     
 -1.885805647699548E-002 -2.424440021630296E-003  0.284575909639005     
  0.145746803013380      -0.229460912131580       0.599540204559166     
 -0.116485878024746       0.210930110183605      -0.417164774115337     
  0.128567692266627      -5.354320207856316E-002  0.253515721055557     
  0.293855508194524      -0.500729263464323      -0.281080464638582     
 -0.528514015953658      -0.289631450035214      -0.318176927695644     
 -0.141127018665436      -0.564898126924910       0.120422669504868     
 -0.466281883119094       0.475767908133341      -0.226181407368691     
  0.206767553340629       0.521069945825306       0.250276746225097     
  2.340281056744336E-002  0.115258774561535      -6.642646265362180E-002
  4.001534582995468E-002  0.126451008401463       0.227256630475966     
  0.216625459765045       0.730201448708076       0.394367870506037     
  0.456177016658200       0.786064913121275       8.096700296639849E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.459625665345646       0.750582911475899        17.0680636813924     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.1347100538679       -8.30653373259998       -5.89493909148984     
**************************************************
     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
--------------------------------------------------
  2.170524199265039E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91593858343053      -8.027414625859143E-002  3.209681996844597E-002
  5.009911026181858E-002   8.04521384433880       0.125405580434565     
 -4.077583999247207E-002 -4.441191274028312E-002   7.84851340741239     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.492685572822550E-002   7.95122946123123        7.78926707469103     
   4.05629444442602        7.81489630451446        7.79081140255515     
  0.109083935405495        3.79747458013411        7.71931834062625     
   7.82775367000491        7.61221868625033        3.86085335417254     
   3.97347215621921        3.88712936377411        7.86555182396502     
   3.79684301461750        7.66274758397898        3.99383741931339     
   7.60765546754276        3.50751354112106        3.89353001005399     
   3.73606588071855        3.53021750750187        3.78652184995732     
   1.98194549475894        1.68510367137682        1.83219273403295     
   5.86804812123421        1.67201572276298        1.82636777750360     
   1.90258696046988        5.77535713600627        1.94890081886633     
   5.87536594147662        5.71822241920205        1.94783759884579     
   1.85146693352642        1.67917282427452        5.76855776384479     
   5.77035661568758        1.63515313801840        5.77175042842727     
   1.98339629423134        5.58273567127561        5.86035219334868     
   5.88596663470882        5.66726101686220        5.82773722611077     
   2.16202480800782        1.42091573998003        7.64541450114483     
   1.60562236706348        7.76044550761889        2.23091588687339     
   7.87114570407365        2.00979194126272        1.48327097178077     
   5.45515896274492        1.90307473503418        7.72571376526662     
   6.24890136167023        7.74847673105683        1.61276944961819     
   3.86765104861313        1.22836135318918        2.16340815568008     
   1.50931649886786        5.96884918224054        7.83879228107874     
   2.25010576632134        3.75314028916594        1.62857059969298     
   7.84753187420581        5.39068093238767        2.20474286726906     
   6.02994679536089        5.28062537969004        7.85533528739484     
   5.61595723110928        3.58876009269175        2.23296261195199     
   3.89799463104972        6.02546024815265        1.53057820548541     
   1.56854089383261        2.02423817967261        3.80316737086979     
   1.74825520496330        7.76476502107902        5.64638944511408     
   7.83660419282545        1.87071920047208        6.08098326687958     
   6.17129423567033        1.38417085190776        3.84009009900082     
   6.10037353084551        7.78381232919649        6.25654179151688     
   3.78524137377766        1.49152874318516        5.39304799952137     
   2.43523498951328        5.46439191312103        3.90274820889713     
   2.08017067909632        3.54923705739933        6.10263027082652     
   7.86316691052075        5.34769099676057        5.55705975008093     
   5.65812243820493        6.11072204198087        3.86914838969679     
   5.58330329502016        3.49418116612508        5.36043053247405     
   3.89739634063223        5.74020156233442        6.23273476171192     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.469156070874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.214603050779047      -0.265091746639603       0.104033120828363     
  1.024086071733108E-002 -0.262811487390352       0.420614556022156     
 -0.399484734861360       0.391509988668332       0.421623872429026     
 -0.474871816039677      -0.274507155296598       0.522491704686162     
  0.140315445552813      -0.417898223397924      -0.511117765746453     
 -6.705372900758393E-002 -0.475739142875666      -0.402344854318744     
  0.241335112337781       0.171727659620264      -0.406895755732432     
  0.140987655089178      -0.348334939064426       0.463997268382701     
  -1.03452573366068       0.489676001595457      -0.223503693865944     
  0.233295057124677      -0.410788590677604       0.132873480170327     
  0.335885683157674      -0.453306999927936      -0.333875838877830     
  0.253336112527938       1.322555961031132E-003 -0.450958093544215     
  0.306326672161723       7.454245234530733E-002 -0.596131027463203     
  0.578440487428733       0.261038313747162       6.960200256497576E-002
 -0.933937713968611       0.945311321438707      -0.115808803195416     
  8.218080409283003E-002 -0.331229729180497       0.463564516704071     
  2.097544743193600E-002 -0.610555687744206       0.454911878264533     
  0.134935897117299       0.129487922476873      -2.077777535168185E-002
  0.496766432931255      -0.489579396994543       0.293227883910330     
 -0.292233605678800       0.156049068492596      -2.066527157011086E-002
 -4.713540350925727E-002  0.671963594851324       3.917673317920987E-003
 -6.547634465202294E-002  0.519246603235388      -0.247616692527397     
  0.203958597348692      -0.359738379067259      -0.250801379493488     
  9.455154674045807E-002 -0.402908315368429      -9.397008650117954E-002
  3.612618498095464E-002 -0.105941154024898       0.596815994970385     
  0.460301760281308      -0.237789339205685      -0.460526238860214     
 -0.412796107092719       7.532150586934419E-002 -7.075424982321241E-002
  0.205490863524766       4.330659246815526E-002  0.358801011514225     
  5.117217556621086E-002 -8.348601985283965E-002  0.636817543554443     
 -0.190535386263170       0.167595231246770      -0.442130157212678     
  0.130156585315642      -8.803628763646722E-002  0.170485011212506     
  0.295921097884059      -0.491330725593834      -0.449527714243584     
 -0.432858951601691      -0.217229847756271      -0.162390973682889     
 -0.199638062698284      -0.532002333542468       2.057631171868815E-002
 -0.584045377376865       0.611403152526251      -0.339803410392336     
  0.224053705896018       0.580115307011560       0.112905195035963     
  9.339300008034969E-002  9.100669486386187E-002 -0.149669294529968     
  2.167925640409693E-002  8.742284606905038E-003  0.240707825393512     
  0.282328040740735       0.757662053546541       0.358981639365588     
  0.274468309074889       0.692902844388882      -0.108625069458802     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.97540357236305        1.35884315936146        15.2015515439223     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9297667575938       -8.30301452069992       -6.81645853106004     
**************************************************
     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
--------------------------------------------------
  2.170524199265039E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91303050170154      -8.529844491632460E-002  2.263976354994087E-002
  5.012338678918080E-002   8.04749210007772       0.123485658960575     
 -4.077484400366855E-002 -4.441082793693821E-002   7.84832169997953     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.531187077415916E-002   7.94578196935787        7.79556807280430     
   4.06398408336518        7.81700207853235        7.79104587777202     
  0.105125661988251        3.80049011944148        7.71730194315639     
   7.82664158576868        7.60332264547592        3.84150789746860     
   3.97179788802462        3.88730877129098        7.86245232628198     
   3.79319723691557        7.66522162473189        3.98971981765614     
   7.61195645469917        3.51264145225480        3.88933625662789     
   3.73453874417229        3.53000385834978        3.77809256984600     
   1.98656645441172        1.68307675540383        1.83786368225966     
   5.85577633791915        1.67581005443859        1.81441358219982     
   1.91186650594618        5.76815954837655        1.94783104808431     
   5.88124789345627        5.71351207307543        1.93348151263720     
   1.85128807430468        1.67406610625164        5.74738395772015     
   5.77057920224315        1.63556987614558        5.75806217432951     
   1.96803285421526        5.57734284820349        5.85161608016722     
   5.87848547749478        5.65767821941593        5.81793429976110     
   2.16092859443980        1.43113106696801        7.64941728628912     
   1.60227316883237        7.76703696223134        2.22757909299017     
   7.87302593427130        2.00573249645886        1.48413305867495     
   5.44389742396394        1.92230277263141        7.72994762181457     
   6.24511382915737        7.75447449796529        1.59149540470409     
   3.87844841132189        1.24385980316163        2.16749725901049     
   1.51062983201847        5.97684394297138        7.82616116284758     
   2.25789656929282        3.75954381385577        1.62311881245210     
   7.81084442547318        5.39934663485654        2.19592024217213     
   6.01922096278006        5.26333157391480        7.87083455180673     
   5.61268740841378        3.58405823549959        2.21051624407578     
   3.91339589910679        6.02242957604255        1.52403680582722     
   1.58730781343534        2.00107115841208        3.79667160234787     
   1.76181196240153        7.76525115234829        5.62791152336185     
   7.82753227684621        1.87052483448395        6.08017982208393     
   6.18028134150675        1.38116996696826        3.83931768199821     
   6.07643505978217        7.77587527721591        6.22660654687379     
   3.79582266076178        1.48162619847666        5.40511102360408     
   2.42485685677939        5.45373636523736        3.88441176609428     
   2.07336124042723        3.55917001038732        6.10118762970813     
   7.84399832240660        5.34533375851457        5.56312299543134     
   5.65699894675011        6.13109975151132        3.84628461602875     
   5.57854676833582        3.50417060512059        5.35707392352324     
   3.90745697890983        5.76670607139737        6.23962905979766     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.502682741346     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.952519763812334E-002 -0.168770157081194       3.659042579926913E-002
 -8.524907660205136E-002 -0.276258128910796       0.326340063626657     
 -0.393727113893049       0.290152918106467       0.510603576313674     
 -0.557755956271777      -0.242483441031676       0.514701453503482     
  9.367081680868602E-002 -0.376760606629452      -0.545981026548687     
  1.548303037048951E-002 -0.517118001901067      -0.347819485423613     
  0.129534402017764       7.940483662182996E-002 -0.499314257333082     
  0.253683575002006      -0.356547492536955       0.417491159517465     
  -1.08005221175450       0.579822001482992      -0.484674715633263     
  0.476671537890705      -0.418703240105870       0.257579737268901     
  0.189745060307387      -0.286992819019904      -0.472507850554051     
 -1.711898704812917E-002  8.447839973769053E-002 -0.314631150322760     
  0.356856120661710       0.111544345981892      -6.805111712316492E-002
  0.539894251660764       0.223773194140630       0.226046901546825     
 -0.584240116880739        1.09400346379024      -1.910697168898972E-002
 -1.902696459775692E-002 -0.210645150734835       0.472451587597045     
 -9.680299016747130E-003 -0.645906679436297       0.595610939187252     
  0.147619302696458      -0.343287484972981      -2.552551534726353E-002
  0.359803071469783      -0.447731283434542       0.296235207187956     
 -0.175154946611698       9.510037403329176E-003 -0.269712804005605     
 -6.573059690135737E-002  0.749307323402460      -1.630982153913194E-002
 -0.104108180213366       0.457413188890410      -0.208636458136001     
  0.174985599487149      -0.388725728948483       1.009062649008156E-002
 -1.436533604649488E-002 -0.155429878457210       4.200722930606797E-004
  0.269890203238630      -0.196459753257418       0.632339961064526     
  0.591839652497018      -0.182100236261790      -0.730722684200947     
 -0.419861414578076       2.939833305297010E-002  0.123882527825537     
  0.325714744989533       9.353135674093331E-002  0.379751988114629     
  2.149796571366100E-002  4.486045872180586E-002  0.399352094384149     
 -0.281759806040898       0.125258822825240      -0.414543356896703     
  0.159237125591580      -0.110948483452922       7.120818341212416E-002
  0.283223518658393      -0.384689484888198      -0.545341817272952     
 -0.282071090973951      -9.966828389129552E-002  1.106233461235825E-002
 -0.285119662429651      -0.413678057389328      -6.295304149059353E-002
 -0.626622824046337       0.627147619637574      -0.266239439203813     
  0.206934758086200       0.410855025667951      -5.517975796071364E-002
  0.171121305253573       5.301173460938329E-002 -0.244649423694758     
  1.118014853691724E-002 -0.103814708087007       0.295801751787890     
  0.314880693196019       0.693362595429520       0.267387771324598     
  1.499011821332332E-002  0.548848965588048      -0.267113664669579     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.76553351276267        2.65151132492618        11.9645820791837     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4361854856596       -9.30444674971382       -6.64622251948754     
**************************************************
     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
--------------------------------------------------
  2.170524199265039E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93174115396730      -1.479194552542347E-002 -0.100588761713068     
  5.071081773426356E-002   8.05628424721863       2.038335953992625E-002
 -4.111166413483351E-002 -4.477768307171694E-002   7.91315267135255     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.208076531830421E-002   7.82589285317606        7.79220064393059     
   4.14512169941489        7.90146147335069        7.80058294537901     
  3.721540891219335E-002   3.81993776490182        7.75123807156001     
   7.75510281577221        7.51352179016530        3.66778753777562     
   3.99169485396835        3.91754146964803        7.67502245171489     
   3.74207982422539        7.64812340620376        3.78381572982525     
   7.76339722654071        3.68364647541728        3.73158464639194     
   3.76282560489120        3.59206737599024        3.79626995164230     
   1.88498577523536        1.71860416401685        1.82396331527560     
   5.89664423617524        1.78983816102777        1.80990667370283     
   1.94834532496634        5.77378183331183        1.79710418908338     
   5.87547273156927        5.75459982044739        1.77818425405495     
   1.89998419531769        1.75193206169445        5.77720029131158     
   5.93285170470876        1.74183546467426        5.72555347325732     
   1.88248424738220        5.79798673315395        5.77898869909321     
   5.87623453473719        5.86270409043778        5.73303851731438     
   2.19279672396476        1.25462764679860        7.68991866777217     
   1.72037004066520        7.76143602078742        2.25745540675178     
  7.531518862531117E-002   1.98489409082753        1.35712714648734     
   5.47457079152179        2.03289059315567        7.81842045643638     
   6.11345409778208        7.79458162098311        1.60835020159251     
   3.75676248278373        1.50903278215836        2.13340075144255     
   1.38992411775877        6.07719786623603        7.75277702717486     
   2.10590903194200        3.83627126704040        1.33348123091000     
   7.85540130105142        5.61865448449841        2.00602759272405     
   6.05280735943698        5.46955208871255        7.63923922713289     
   5.77359328678604        3.82768490374711        2.10933900573199     
   3.99256605648398        5.95082237967538        1.33045251665973     
   1.59074902043605        2.17478455954518        3.94728951255466     
   1.60086256536927        7.81762620236788        5.43682307008194     
 -1.850217608810583E-002   2.09032683971885        6.15068718058531     
   6.28454133249202        1.52041611935234        3.71691207329092     
   6.17991704521324        7.90707385321818        6.08304297256723     
   3.85111916628422        1.49808051847415        5.40726701166986     
   2.35411118031308        5.44493175589913        3.70129788270205     
   2.14342654125267        3.87177620379563        6.16020795825554     
   7.88181839895849        5.56159782392721        5.26585926065999     
   5.57758752791634        6.16045039549562        3.81482017441031     
   5.63454374677391        3.71390193134919        5.39457392151639     
   3.87298153046378        6.17793960770534        6.05964324231653     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.539410689315     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.138578210868429E-002   1.21466697978116       0.210345034660241     
 -0.292352430116850       0.108702748272008      -0.383956605653974     
  0.100853552579123       0.297582771578356       0.258767674778788     
  1.892783766927440E-005  0.833239785548194       0.219035189912911     
 -1.114540160133206E-002  4.286820442777226E-002  0.176326505322512     
 -0.204258761873683       0.561518385549791       0.405682234901189     
 -0.597986411124137      -2.876831954494382E-002  2.735132370887155E-002
  0.645967086096740      -0.485873499754318      -7.017647550404642E-002
  0.360645134908046       0.320658593609339      -0.498988624941734     
  0.123849815577121      -0.116294642946591       5.124180291870861E-002
 -0.101884097817930       4.687038964649379E-002 -0.501266171580428     
  0.518458184253127       0.433793206174879      -0.174242793284155     
  9.839991422839213E-002 -0.497652583665586       0.847123718461976     
 -0.621861416928725       0.649247757767635      -7.954114669083147E-002
  0.472503951390296       0.751897729612352      -0.105097087931781     
 -0.357594977189955      -0.728099191809123      -0.138394021469286     
 -0.136208310806513       0.159997356541911      -8.716879942208894E-002
  0.101070549169562      -0.235569654025227      -0.269378466497186     
 -0.736113553372773      -0.153864901136419       0.539500131728265     
  5.007186033959593E-002 -0.186407542027572      -0.292649043987382     
  4.418273959383812E-002  0.210570178943796      -0.577661673290030     
  0.491577807442838       0.175010979744334       0.432681716970337     
  0.730244331853354      -0.686457071658029       0.730465072816718     
  0.196122843930960      -0.243342568386004       0.523579597186581     
 -0.826274912760082      -0.342332766987915       0.513799775328007     
  0.582484143007972      -6.102984108407466E-002 -0.349567275716982     
 -0.440795445929941      -0.763750950635350       0.210040818743068     
 -0.185303434712615       0.250500130346897       0.331582237522152     
  0.406053395964433       0.287882879626278       -1.26160733079193     
  7.512644944487545E-002  -1.09879911416998      -0.220154234286190     
 -0.335597222742583      -6.282287305398676E-002 -4.813261939361672E-002
  0.151350507311255       0.100058137361514      -0.369665150555765     
 -1.078550238466339E-002 -0.220911950890128       5.286416585513160E-004
  0.157184424564994       6.093679671684782E-002 -0.121137938215155     
 -0.234557731325168       0.214331415805799      -2.659919948538675E-003
  0.143124448788673      -7.471665330869809E-002 -0.282378159993538     
 -0.350396560267857      -0.179683693868208       0.152424525978334     
  0.163455588013425      -9.105274840152788E-002  0.121551040031223     
 -3.323029521587049E-002 -0.191258963030593       0.145415670853081     
 -0.118011641217779      -0.290401957170738      -5.669034008334770E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.59003182093617       -20.9365294828427        1.35681023590569     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.12261759190724        12.0013781310757        8.66660416357969     
**************************************************
     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
--------------------------------------------------
  2.170524199265039E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93459225100838      -7.656469515967645E-003 -0.101119011268469     
  5.071833317323403E-002   8.05473545156170       1.703340320544576E-002
 -4.113196562807007E-002 -4.479979489447163E-002   7.91706029267668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.557766840778025E-002   7.82592872266880        7.79074141308947     
   4.14847687625460        7.90209793057059        7.80336448060913     
  3.584334329730637E-002   3.82359471435986        7.75184643263218     
   7.75082283668543        7.51666078955308        3.67362623510020     
   3.99380849935680        3.92418132107251        7.66408638462941     
   3.73544143723204        7.64924708816854        3.77491729809854     
   7.76671996788412        3.69361774804389        3.72790472011089     
   3.76933047997605        3.59598692689575        3.80680864194376     
   1.89733639638544        1.71958054189280        1.82127134485556     
   5.89850736004776        1.78549086585066        1.81260488343887     
   1.94288885792322        5.77704192658425        1.79170761810468     
   5.86041543501798        5.76213563817845        1.76659052555428     
   1.89386636812920        1.76083436577710        5.77267134974772     
   5.93670145783685        1.74910618982265        5.73377799202487     
   1.89436144771650        5.79660943101113        5.78235489905916     
   5.87949254874981        5.86708827952170        5.74049489596165     
   2.22040742376245        1.27313732811962        7.72902861863522     
   1.70811688202561        7.77513355274741        2.27040683950982     
  8.747575711893525E-002   1.97927865688390        1.36837084631261     
   5.47381930644373        2.02693888377739        7.81029479375601     
   6.10521141413641        7.79276575777483        1.62981769129725     
   3.76514163471736        1.51051405122614        2.14049713057363     
   1.40251452526180        6.09515686846498        7.77250463372053     
   2.09540973758600        3.82425558965223        1.32449560636856     
   7.87379031628676        5.63545470497247        2.01066529658737     
   6.06638787463663        5.47524331062378        7.62793227676867     
   5.78855945615860        3.83425414519931        2.11527454223313     
   3.97360865422526        5.95099147711371        1.33740798643109     
   1.60439318741523        2.17445376377033        3.93468138672777     
   1.62692276720848        7.82119319682362        5.44141371218899     
 -1.478512202979083E-002   2.12020705594893        6.14583757411759     
   6.28644957905961        1.52823609550106        3.71149809199939     
   6.16907753267159        7.94252028057560        6.06632500438328     
   3.84250945108848        1.50808558174181        5.42349515946767     
   2.37532094712875        5.44555948584531        3.70134446887365     
   2.14665271467070        3.86473240353603        6.15891834895390     
   7.89520710545650        5.56242003552737        5.26392240673288     
   5.58251238670032        6.14475164444631        3.82124525866489     
   5.63558431718315        3.70566947518458        5.41133267205367     
   3.86885754711112        6.18893819279701        6.06601021512961     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.471976517241     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.769620314622367E-002   1.28127245458152       0.293526483933735     
 -0.375361375493377       0.223144014168523      -0.422412529978725     
  0.155145494001384       0.245898325704640       0.371528768493515     
  2.872120302940489E-002  0.825254893149013       0.151107268482676     
 -7.915462153544890E-002 -9.965172832526739E-002  0.264684480060071     
 -0.122217961127354       0.558049450979863       0.495542955796367     
 -0.559662385383396      -7.765441143435148E-002 -2.311410282503270E-002
  0.680081593363337      -0.540953694042251      -0.145543638704492     
  0.284485021049885       0.389540812618465      -0.433126630953147     
  0.122429356961011       3.422361709793386E-002 -2.417725226629977E-002
 -3.186332901795644E-002 -2.433919351756186E-002 -0.308889771405610     
  0.803923449023763       0.334127260750242       0.116685232236834     
  0.314124858065010      -0.529902569174548       0.968762483358094     
 -0.737145062183457       0.881054454218297      -0.222658353334752     
  0.374562906284996       0.800241827692789      -0.134464951051910     
 -0.365415181464823      -0.665613451480481      -0.401739716997048     
 -0.321879214014930       9.137677621456611E-002 -0.371191809667969     
  0.162430514061974      -0.328518915738877      -0.301473811643147     
 -0.898237389271017      -0.156606793090915       0.397794210560919     
  0.134391785883694      -0.152032876953704      -0.156020645519664     
  5.376714566219286E-002  0.176593503775508      -0.711694203166963     
  0.524494107300199       0.160048852562941       0.439926706161436     
  0.698356541877614      -0.750572277566589       0.566870906724695     
  0.258746248160748      -7.241496877062188E-002  0.511619768734844     
 -0.953826575934217      -0.365244390982436       0.452684840455715     
  0.511524093402956       1.279852218145584E-002 -0.155421162418644     
 -0.463130573190929      -0.756716145646850       0.100698419948834     
 -0.128443701385276       0.257390527595058       0.200988297687942     
  0.318670707237785       0.331626983532848       -1.21282775276147     
 -0.106697346735574       -1.09704059260517      -0.182187451091133     
 -0.286840677078035      -0.243554585544804      -7.521577455923927E-002
  0.154599251719106       0.119634590757991      -0.137324365457476     
  0.185852760992280      -0.645761956161369       0.137124932269505     
  0.160369060080698       6.187664510118485E-002 -0.192328311508554     
 -0.346094568406405       0.266803011285104      -0.102645686335076     
  0.184253019316863       6.274832416258767E-002 -0.245624515023091     
 -0.366161993194406      -8.803456316720212E-002  0.250989253969977     
  0.111988492304541      -2.145912126275291E-002  0.154766445591053     
 -5.076958087486547E-002 -0.117114185686999       0.121527852668646     
  1.277239197122738E-002 -0.389790961322360      -3.347435087415906E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.75526781620381       -18.7616981511942      -0.277111153869935     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.506985220651968        11.5690159558016        9.12989414283529     
**************************************************
     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
--------------------------------------------------
  2.178703924111839E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93789362048488      -2.189291925433015E-003 -0.101222760585781     
  5.072028500399609E-002   8.05335089765959       1.496251865417346E-002
 -4.114860602616170E-002 -4.481791915403603E-002   7.92026322822800     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.864787728860058E-002   7.82826374498449        7.79036518410885     
   4.15206277671006        7.90267124330779        7.80596572720028     
  3.592722941251134E-002   3.82723820885907        7.75330933878913     
   7.74663706267489        7.51970216173196        3.68156109325628     
   3.99699823820660        3.92968288648127        7.65318771718299     
   3.72869476370701        7.65068900874863        3.76754301554194     
   7.76913170546032        3.70238507201879        3.72463275154966     
   3.77687267124092        3.59907064150576        3.81774087080042     
   1.90954855090961        1.72044153074276        1.81603862183001     
   5.90076343438082        1.78023222830236        1.81429546394082     
   1.93672998803167        5.77941171851302        1.78673457086487     
   5.84973482229270        5.77044236620041        1.75510141996225     
   1.88790526829188        1.76752806513215        5.77135974717832     
   5.93754914553197        1.76030932305021        5.74227285787380     
   1.90862480870014        5.79730693034760        5.78571236126540     
   5.88182826708959        5.86766648595655        5.74647836580849     
   2.24484463984856        1.29453783931972        7.76102914772554     
   1.69823319401021        7.78238961158872        2.28055478308085     
  8.666092008651910E-002   1.97100274906466        1.38310742477715     
   5.47302303328466        2.01401532683517        7.79858706459811     
   6.09409101787166        7.79103625049654        1.63903312272369     
   3.78207365689509        1.51565596593332        2.15537916487487     
   1.42690175091219        6.10293936854159        7.79628531386130     
   2.08901233619765        3.81036002742090        1.32453760055585     
   7.88588044103495        5.64835337481584        2.02099835067408     
   6.08499345628788        5.48204909491535        7.61653836229762     
   5.79677614084933        3.83134349484117        2.12131980759700     
   3.94766042595480        5.95190829345044        1.34917139892010     
   1.62136987997248        2.17908594900246        3.90403463183615     
   1.65237276084102        7.81468465187026        5.44460330189341     
 -1.371147188389657E-002   2.14395810254414        6.13977419981192     
   6.28938888409401        1.53802658818689        3.70605012729167     
   6.16094261242142        7.96586785478934        6.05445857928704     
   3.83538236710638        1.51870887154106        5.43762819892342     
   2.39050782154890        5.45104545285909        3.70501895323697     
   2.14960684933830        3.85539609726459        6.15199904335324     
   7.90746213136333        5.56050966170933        5.26642867309218     
   5.59009657723054        6.12820707366518        3.83207300074830     
   5.63635309268453        3.69484567688202        5.42988315900496     
   3.86432349265352        6.19473266570286        6.07109658910637     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.480302109223     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.658188341340048E-002   1.27850869460363       0.336689642755286     
 -0.434645240933079       0.327021833755113      -0.476576090751179     
  0.207521261946531       0.160038200888085       0.444196621894164     
  5.257037699136814E-002  0.846709519244012       0.118554000826806     
 -0.139409699347360      -0.262044072756694       0.362836456456268     
 -3.386614689785201E-002  0.565609917593120       0.575140543779074     
 -0.499148219070802      -0.174956101836385      -7.006185019088514E-002
  0.670494654391141      -0.614505296351396      -0.252797097679382     
  0.196025014372891       0.473810262387217      -0.281162872316330     
  0.105467050776931       0.174363198498352      -9.202854432980080E-002
  4.247915697228705E-002 -9.444886529971180E-002 -7.765650964847313E-002
  0.887373594174619       0.154648386699400       0.395803206201396     
  0.488825983409813      -0.493593350588300       0.806423216988075     
 -0.799836153579408       0.892649187777290      -0.342687437764548     
  0.219101368388755       0.751712268815316      -0.166627895788993     
 -0.337384758577382      -0.585377327931786      -0.623044632386505     
 -0.467227634723347      -1.821881597368957E-002 -0.470154075676440     
  0.201628502099495      -0.268704844902310      -0.337288232060969     
 -0.849884105961880      -0.164392833458094       0.208648028336392     
  0.174350523968193      -6.491592780717892E-002 -2.665775858988285E-002
  8.284069739591424E-002  0.109403180369261      -0.771283611386198     
  0.391734874357349       0.116511566436945       0.365509115691803     
  0.569717607135222      -0.719561196918944       0.469973343472028     
  0.289151201323383       2.331853735209984E-004  0.429581952727590     
 -0.678196864414133      -0.380709255574887       0.344254535962028     
  0.412183852067238       4.301274427730296E-002  3.204229934265486E-002
 -0.461500308823702      -0.592598254114398      -3.416852298709645E-002
 -0.194985728404083       0.242818827059154       0.110197571107797     
  0.225582865045461       0.316330043842031      -0.984945058879475     
 -0.283618619403248       -1.01500829280780      -0.130011530847927     
 -0.204213433148066      -0.396362125224000      -7.920594898268947E-002
  0.181255981424821       9.190720955101908E-002  0.112102443092128     
  0.350423100188821      -0.943058121354748       0.242866127307915     
  0.128453212431962       4.938337678127933E-002 -0.237795382195653     
 -0.456103075699633       0.302923770043131      -0.330013018222368     
  0.227763834857669       0.249591902075209      -0.185373313981581     
 -0.351628069199363       1.359443121344047E-004  0.351739427031059     
  5.596704951730902E-002  6.121044766920395E-002  0.147512408410639     
 -7.950272706921338E-002  5.185171962690666E-002  0.103361535303864     
  0.166195463484458      -0.477394553641325       9.275967960924614E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.07493806322013       -16.4328867758638       -2.42481436025193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.903865687397101E-002   11.7179652215919        10.1468973381980     
**************************************************
     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
--------------------------------------------------
  2.178703924111839E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94090918125981       2.870054921281925E-003 -0.101910880260931     
  5.072455162857145E-002   8.05250065469967       1.309618944291963E-002
 -4.116202600466228E-002 -4.483253582200229E-002   7.92284629901821     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.164580397630106E-002   7.83331106749917        7.78980319398786     
   4.15477489157463        7.90340131497420        7.80685045184773     
  3.655291780085951E-002   3.83112937660235        7.75472114994905     
   7.74251788675657        7.52475277169140        3.68830646614362     
   3.99998419104976        3.93493847864802        7.64171195303131     
   3.72216835095690        7.65343262286287        3.76136644299620     
   7.77061384145276        3.71033369444820        3.72049733286172     
   3.78479975788655        3.60166922681027        3.82739838352256     
   1.92190354047002        1.72287517973050        1.80889839802086     
   5.90299599356191        1.77475066428243        1.81468083648941     
   1.93154986832964        5.78120076013646        1.78169140896246     
   5.84376293213590        5.77928741426035        1.74390970995743     
   1.88255218135320        1.77079268342529        5.77286499095590     
   5.93505189863099        1.77473859396380        5.74980830146276     
   1.92464112599495        5.80084334040529        5.78795722613782     
   5.88212610390765        5.86508031406114        5.74798361503132     
   2.26351108102609        1.31512956173603        7.78575071636963     
   1.69079907831003        7.78413054310044        2.28702767442347     
  7.353316438525948E-002   1.95976183605549        1.40027337824291     
   5.47464997502700        1.99781423887429        7.78831559359113     
   6.08216581125979        7.78780619646200        1.63402250474485     
   3.80419989272119        1.52213722868270        2.17681257018521     
   1.45861085659437        6.10043803032391        7.81990357924823     
   2.08991465788545        3.79684721648369        1.33320992310879     
   7.89064011256042        5.65346565479669        2.03478833166332     
   6.10919085066991        5.48910835253271        7.60693543728702     
   5.79838899811322        3.82116995546705        2.12326548860281     
   3.91593577682512        5.95606023559705        1.36466700161346     
   1.64233687298391        2.18843327034820        3.85963987737313     
   1.67474952864217        7.80144368836483        5.44441956827251     
 -1.383498814385884E-002   2.16178372214826        6.13099442128719     
   6.29567739584078        1.54773001918827        3.70282359385876     
   6.15493407721827        7.97660685241428        6.04588273691197     
   3.82843063321715        1.52996254001188        5.44745350583434     
   2.39937892031283        5.46293463484363        3.70628204240954     
   2.15437142317800        3.84797105390430        6.14152811558395     
   7.91572418459250        5.55944967716351        5.27223784957433     
   5.59899011586614        6.11381918232084        3.84311600876430     
   5.63410695794510        3.68433013914769        5.44819379081015     
   3.85949083558294        6.19659110554433        6.07473915127858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.547262268781     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.267218156268144E-002   1.13132711251180       0.367125552036413     
 -0.478975106581976       0.367623571266138      -0.509606580829529     
  0.275108544893765       0.103043391730481       0.497653033131871     
  0.107341346242696       0.813549690196937       7.911180823802970E-002
 -0.198237562204883      -0.374590481394354       0.493453033559070     
  6.286577594895612E-003  0.526940491969220       0.604350460707292     
 -0.397179849557410      -0.247038098297484      -0.128113747214350     
  0.554942541284983      -0.604260899385547      -0.405500972544952     
  7.195455915783949E-002  0.541478112085762      -5.745167439321981E-002
  9.462257079717355E-002  0.290327891977792      -0.123981821535243     
  0.102605102107425      -0.166132185653688       0.198192619750197     
  0.810875269206690      -6.863325957286401E-002  0.584129356098915     
  0.626519502944872      -0.414803226624530       0.486085818161828     
 -0.797651268267370       0.640442779184840      -0.421147179089521     
 -2.480344748525985E-003  0.621330200116011      -0.212440102132979     
 -0.255970916923500      -0.482038801245176      -0.730950138925392     
 -0.558259557856673      -0.117056542872926      -0.495715478236333     
  0.214677908241427      -0.198980892367186      -0.373255903301454     
 -0.628763948585641      -0.156146091373845       2.015895495423605E-002
  0.169215316313607       4.166800045645742E-002  7.941180153235713E-002
  0.131774494750534       0.105772383633887      -0.747590307526668     
  0.202896755363768       6.240171964533305E-002  0.222856155690102     
  0.299067317735613      -0.555148636571234       0.240171272816180     
  0.261118447391799       9.193184650000180E-002  0.304517231218534     
 -0.473335032093754      -0.371874748202792       0.234475815980868     
  0.279681045401976       4.036140177004987E-002  0.217259277144004     
 -0.442088584179130      -0.382634175550693      -0.134594055522355     
  2.632504206862598E-002  0.222709577172254       1.949522668216264E-002
  0.124245524829323       0.263075646729887      -0.616589026663819     
 -0.416681751579603      -0.789354262589839      -6.997362657292562E-002
 -0.138862311136013      -0.499982218978073      -5.619318543991039E-002
  0.181075243624331       5.136993084163114E-002  0.270865244694382     
  0.455736199262894       -1.00075018024476       0.293536212964876     
  0.111486235923677       2.723336060533593E-002 -0.236176570261102     
 -0.473160361705988       0.247527814996110      -0.378264731593242     
  0.249123863898829       0.348732694279552      -0.130804255091062     
 -0.312184697989473       5.580487156267722E-002  0.414824013842932     
 -2.043589181498202E-003  0.114610899247688       3.866377658606259E-002
 -0.100929851841861       0.262936072187707       9.907719433146223E-002
  0.358271240794220      -0.540452922275827       6.617928240447699E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.17219353751444       -17.3389179225224       -3.61151315391786     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.230723001646449        10.9345828851377        11.0010533897702     
**************************************************
     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
--------------------------------------------------
  2.178703924111839E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04099379045695       0.389259969891429       1.619690917128653E-002
  5.067274746563995E-002   8.13878212901491       0.128614332769336     
 -4.044783468303753E-002 -4.405465846770368E-002   7.78537910886132     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.127154191434778       0.104652360833136        7.76990930419506     
   4.16851694470710       0.240507454135608        7.74133082081024     
  0.139418733387695        4.02470237074296        7.70460467152791     
   7.71808941557613        8.01303725804203        3.86088742507625     
   4.01689741214617        4.30567456560041        7.72634415964577     
   3.63989890055560        7.94713625342301        4.00254874521619     
   7.59347344480569        4.01712292951610        3.90932744305903     
   3.72267425282340        3.82267627623465        3.79840503788697     
   1.91866404754775        2.03111882494787        1.94403373134398     
   5.91795481982770        2.19913825386325        1.94488487827566     
   1.88849621162935        6.00573604707203        1.89846241170099     
   5.92921965106685        6.18997980517897        1.94959312781638     
   1.88694728083068        1.94258562428612        5.79509230276884     
   5.86538889958504        2.15833567896414        5.82185386196523     
   1.85200121114427        6.01188981016781        5.82611085753673     
   5.92485549406058        6.28250263971849        5.88339322907979     
   2.06719827222359        1.58416152284418        7.73590173079572     
   1.61819262296368        7.87859672792725        2.25772630247847     
   7.94432477721936        2.64880006519520        1.66267137980110     
   5.43217052557202        2.35281198473394        7.70613272069136     
   6.37727323056719       0.314407702540154        1.46289555985181     
   3.92063802285978        1.62170771037509        2.22356287790173     
   1.49977782918642        6.11321972900868        7.75088045383596     
   2.26095546621979        4.09152940364777        1.55380251786090     
   7.84395041564512        5.92302844293393        2.31305416739780     
   6.06678706049374        5.69532743431719        7.77303595034591     
   5.59301648927963        4.10124867905669        2.29920273824868     
   3.99573251469567        6.32377504981337        1.65120579726172     
   1.63656038091221        2.22473891485097        3.86652662929271     
   1.55575148665573        7.86660159195769        5.59528281084031     
   7.97490152865319        2.63915522107241        6.11441316119854     
   6.32451165600220        1.92154905597113        3.95362713596489     
   6.31614647789088        8.36299991393880        6.29154988658934     
   3.75799925356030        1.57516635642450        5.50591965200797     
   2.32357001588498        5.73446574476809        3.85714979720219     
   2.23523175298826        4.07931173580441        6.13189997305748     
   7.86634156771472        5.94698213704120        5.44534549232659     
   5.67206496824936        6.62125011645088        3.84865059510803     
   5.51551890994208        4.07878790180136        5.41849488368720     
   4.10585108667250        6.61542259637373        6.16407738476791     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.762455570002     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.443636665135889      -0.162609723433064      -0.785463133675002     
  5.556729804598944E-002 -0.390057199526735      -3.323642980087592E-002
 -0.314739171404088       7.590102837748433E-002  0.338030890682535     
  0.423206066791744       0.201811702935853       0.576871523561802     
  0.342505746626051       0.463286786327769      -1.160714767957606E-002
 -0.127983705727484      -0.309689982944046      -0.350349057407764     
  0.472747510386431       0.481360659520493      -2.247902005183596E-002
 -4.255448951960952E-002  0.186450878066308       0.499386519724016     
 -0.254243633646575      -0.660370116971781      -0.538462909455475     
  0.295152554078963      -0.413862150947488      -0.496688100322460     
  0.551843491000333      -0.430464951287350       0.637402894404483     
 -0.264467713961141      -0.278245238835008      -0.377354186023756     
 -0.448636227559808      -9.857631000601128E-002 -6.976355894507595E-002
  0.286287794721565      -0.468508434726323      -7.541483268014525E-002
  0.294484179786528      -0.730582126810909      -0.360867245705860     
  0.705698347726051      -0.317556223412736      -0.511233343445326     
  0.299630609454299       7.089384968292564E-002  0.423429604888869     
 -0.301102994544571       0.260436587654030       4.948579136553505E-003
  0.482282542650533      -2.293515092309250E-003 -0.196087666626652     
 -8.152950221259235E-002  0.395186836005408       0.216954396030531     
 -0.517036598115744      -0.172349644463642       0.701263051676064     
 -0.474277214358431       0.436211813726676       3.062003546880303E-002
 -0.300273558132305       0.540991859878265       0.208353793867749     
 -0.109684347082717      -6.547999995983357E-002  0.302523028481335     
  1.068067370839147E-002  0.210400404189144      -0.327229953214872     
  0.647100265411630       7.026312219468726E-002  0.350449922888408     
 -0.158884118186169      -0.800231566342086      -0.106339909549513     
  0.323685353241682       0.666650326686321      -0.325342019014754     
  0.185632774233901       0.360780996586979      -0.220517525416366     
 -0.176768563673347       0.552895712971482      -0.315162011927366     
  0.490255473137533       7.180791198525973E-003  0.219742840049290     
 -0.149534469658287      -0.370458630555157      -0.619483560715333     
  5.906552408001816E-002  1.935747709113105E-003 -9.436791403322067E-002
  0.152573182064046       0.345240345675438       2.402939506229729E-002
 -4.740972759152606E-002  0.308433043214101       0.408536062628990     
  6.921593316213133E-002  5.543428015498792E-002 -0.266639017627308     
 -0.768741963269192      -5.287779546901897E-002  0.397291278917265     
  9.682317871269582E-003  0.360547392404789       0.462389842746631     
 -0.180755268668044      -9.194501217938399E-002  0.210445042797625     
 -0.951417449005250      -0.261092084158897       6.968854523276372E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.812227921778344       -10.5948978071072        11.2767768341541     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.296790938694560       -8.70264067263422        3.67021404664414     
**************************************************
     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
--------------------------------------------------
  2.178703924111839E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02761121582849       0.423638699723850       2.508177438088841E-002
  5.127702064946701E-002   8.17166180905648       5.169450291858928E-002
 -4.046296307952298E-002 -4.407113589709826E-002   7.78829101509466     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.162998065434709       0.143995924527731       1.742146602933333E-002
   4.13689239422654       0.239643338769379        7.71728914087850     
  0.126869994273515        4.01684358693091        7.65214634237447     
   7.68270903497134        8.10299103313056        3.86380100456318     
   4.03686340559400        4.36280850743234        7.71723987833200     
   3.58929886253370        7.93712685376789        3.93643981808722     
   7.62215063592771        4.07553655316858        3.91732583387891     
   3.72692327594339        3.84546780498970        3.73259595007296     
   1.88763599164736        1.97221928464528        1.89876829266191     
   5.88250110617512        2.07758620350615        1.91061611570080     
   1.92310296005719        6.01846314564654        1.95804987172996     
   5.93290712532822        6.17288158004603        1.89646686654254     
   1.87240637120332        1.98797129036078        5.79723037398479     
   5.90608392165959        2.18367520728837        5.86800879541050     
   1.80225803903790        6.04192258062712        5.78216358925956     
   5.94258014119169        6.31725964639595        5.79741066922699     
   2.18776608807578        1.59686973627457        7.80189530030521     
   1.51557400325268        7.90751096574306        2.22106599684647     
  2.715086467426533E-002   2.11306018326967        1.57994773950880     
   5.52628687684741        2.51164133539697       4.231905495792027E-002
   6.27304080846331        8.41273596694159        1.55904868127129     
   3.80264829487647        1.74024226753005        2.30191019112813     
   1.41168597303020        6.24918325040688        7.75480432100929     
   2.24597127022867        4.12294849753486        1.63667362559438     
   7.84321119768148        5.98117012053604        2.23634522959497     
   6.20274701435786        5.84368700841575        7.77138403020001     
   5.60681833122782        3.94750245523965        2.22420819136576     
   4.00790375531818        6.37738676604157        1.63512270352106     
   1.73445847233602        2.33426349715055        3.80873466329256     
   1.41064114863106        7.98494499139932        5.41197804825830     
  1.702603781964504E-002   2.32360217227107        6.08443572535048     
   6.31653877614707        1.91710616334307        3.83018967962024     
   6.22753742728150       0.318036492141117        6.10270071593533     
   3.76020901123579        1.69370211786973        5.62954577866667     
   2.30455135431240        5.87337484391005        3.93014913164505     
   2.28317699710820        4.17891949501468        6.03095709891548     
   7.76053296189871        5.95455764165745        5.55716339090563     
   5.68342858696362        6.75715685464310        3.88873570548324     
   5.57339975035447        4.05109207699941        5.50485476335001     
   3.94238893438384        6.60681419450413        6.14594452242879     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.530335825933     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.615663869204859      -0.520355425500568      -0.551603916169581     
  0.303672080483605      -0.382440245227336       8.675578162646529E-002
 -0.156428462449097       0.887897644304305        1.25997402743290     
  0.300855956445428       0.306702064156021      -0.151117220301236     
  0.163450391699506       0.232704101272319      -0.187558865930776     
  4.221029099350510E-002  0.834799583725148       2.122575799783306E-002
  0.140369062219550      -0.183677875683452      -0.747193152093883     
 -3.006139876671762E-002 -0.321592920670821       0.788070760966420     
  0.717048640984810      -3.899178895796147E-002  0.550340482810727     
  0.188055857461720       0.792890353136874       0.294713724211156     
 -0.657088674087566       0.111059706121749      -0.695100285437513     
  0.205028201840482       0.495143587828247       0.374886326626138     
  0.885999234437254      -0.259288513673709      -0.243626779414774     
 -0.294396028529860      -0.143038796317953      -0.656222945407309     
  0.362468176908693       0.486056775255331       0.628003909071362     
  -1.41124062215479      -0.200509981381804        1.03307156737766     
 -0.500393229263033      -3.758191391976559E-002 -0.671951926479484     
  0.422287587857921       3.660440551454062E-003  7.051977986976000E-002
 -0.368111418151340       0.415115284209685      -0.262972138327576     
  4.605785868199631E-002 -0.475835594578840      -0.839475966782597     
  4.189214365856293E-002 -0.196622428515354      -2.246549812756329E-002
 -6.978806783735390E-002 -0.500125598632561      -0.211163436942211     
  0.312247727922648      -0.282295625964175      -0.272630884478085     
  0.152066419599872       0.210856006854046      -0.280785027301309     
 -0.244801361292075      -0.324157173159390       0.476575139210573     
 -0.548025626089119      -0.249541819082039      -0.401428317197123     
 -7.219126007959306E-002   1.15337727546003       0.411223382849386     
  8.508958916153367E-002  0.220681796021953      -0.135592811411283     
 -0.631642286152723       0.321984715839764       0.583108700311449     
  0.461438477985784      -0.183771218988384       0.670743492140994     
 -0.423775205675539      -0.332609192167446      -0.117620956003000     
  7.543394819619167E-002  6.874087418029902E-002  0.590190391155855     
  0.199776145281995      -0.318525696659028       0.495821841041952     
  8.650670734677535E-002 -0.261062989431976      -0.546274603628194     
  5.864803607496918E-002 -0.385127993767169      -0.678919133315556     
 -0.270295311984313      -0.386731634878031       0.447072923545118     
  0.635279386986420      -0.209584299030392      -0.609984516393822     
 -0.201088011134001      -0.664294440856482      -0.319024948012492     
 -0.210414950630600       0.347958366313788      -0.228650361373626     
  0.823318641680244      -1.678836828048891E-002  2.246550362711115E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.61522199612578       -9.91224080301429        2.02096619499477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.57699643070589        2.12131778101743       -1.32794842943984     
**************************************************
     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
--------------------------------------------------
  2.178703924111839E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02649144047856       0.429319182359414       2.525371556244175E-002
  5.136427853187336E-002   8.17535952298023       3.930337026724656E-002
 -4.046650468396155E-002 -4.407499331431642E-002   7.78897270135598     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.157465254797540       0.141089708956518       1.715401458779459E-002
   4.13394598079831       0.238067436415315        7.71245442067414     
  0.121789285020411        4.01773454729632        7.65149637098354     
   7.67948042563471        8.11778912118627        3.86430141463786     
   4.04179662343718        4.37295865698839        7.71363616222921     
   3.58181502326575        7.93872079021247        3.92394571747385     
   7.62689722742047        4.08257643834622        3.91337285275332     
   3.72780446298674        3.84780964808454        3.72893280466221     
   1.89316153197605        1.95537474993244        1.90726924606780     
   5.88222237134212        2.06801934672296        1.90751701178107     
   1.92399776116338        6.01868016341046        1.96246758372217     
   5.93772858174213        6.17212143208185        1.88968642525576     
   1.88235140816193        1.99164234401591        5.79541573911332     
   5.91348531534298        2.18656544917489        5.85487654771970     
   1.79929034596144        6.05020507064276        5.77693933332462     
   5.92957578988149        6.31707322898427        5.79233809039652     
   2.18880228785156        1.59856062471043        7.77343140397918     
   1.51427044671398        7.90426873425022        2.21495943013889     
  3.183401621815691E-002   2.10964814615198        1.55305694097721     
   5.53282992856271        2.51097491596198       6.568438217249030E-002
   6.23660471766443        8.40785795030511        1.56270176920826     
   3.77007127278969        1.74271890356124        2.27823513356896     
   1.40872270373375        6.27226121481970        7.74891530869800     
   2.24552010644331        4.13047121526447        1.64044949649725     
   7.84525981406493        5.97751616766368        2.24832429989278     
   6.19852446907753        5.86165306353000        7.75313982792907     
   5.60759410970093        3.94178566993178        2.21897905540107     
   4.00733009384388        6.40996710332166        1.60921402286922     
   1.72143835599437        2.37480627778944        3.79576391605362     
   1.40605993111278        7.97629301590647        5.41301514778434     
  9.182845301277368E-003   2.32926093074726        6.09736315391117     
   6.31836338479011        1.91970397482957        3.82363001945976     
   6.23381535817868       0.302837531539687        6.12550230083504     
   3.77567402333015        1.69727067285552        5.62701062009574     
   2.29398635091067        5.88212987648413        3.91000611235255     
   2.27713944459952        4.17965309510085        6.03642292324355     
   7.78650564540555        5.93857148212218        5.54774385124443     
   5.67787388358779        6.75788730227972        3.90165098934982     
   5.57168210477200        4.05058492434527        5.51158151949566     
   3.91832120908293        6.60281995178613        6.15757093043886     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.546032398051     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.652268184623072      -0.407512564108401      -0.523089992770599     
  0.306898911392989      -0.312402687745780       0.219893225719288     
 -6.033225483096755E-002  0.849863498894230        1.25438098646075     
  0.229899451074107       0.129043898962587      -0.187393335890475     
  0.110267149847224       0.113014362304310      -0.127558668178868     
  0.141549950214516       0.804504387345070      -4.881893010856223E-002
  0.110447812968519      -0.122929878805325      -0.746217553449779     
 -1.956739070683876E-002 -0.298788252945142       0.716856762952457     
  0.327986424070603       0.106810691372887       2.268048371059319E-003
  0.152657801416051       0.925857028563903       0.366672905217199     
 -0.695734357680831       0.137096069079178      -0.959391162909696     
  5.589934738832560E-002  0.591097542077581       0.375983594435364     
  0.651810917627835      -0.140368428939073      -0.175775549676408     
 -0.336320074953725      -0.313634744500292      -0.284874058076606     
  0.357517834952327       0.273391154212612       0.677737153967691     
 -0.906376986548163      -0.260386547321249        1.04468117207582     
 -0.519369538128034      -5.384667102189557E-002 -0.384749796356995     
  0.380963306974756       0.159463166113885       0.156158702053428     
 -0.237181104363918       0.366671569965136      -0.110471209752345     
 -1.753614495696425E-002 -0.442425889296058       -1.24075640501342     
  0.244162673823946      -0.314057413405890      -3.906147269709102E-002
  0.212567517421601      -0.565195407434266       3.914016657501745E-002
  0.342359296698249      -0.435154926330260      -0.143133841115378     
  0.218924897112497       0.199217766606707      -0.339037012836328     
 -0.318243274316595      -0.246505947430689       0.362273374458184     
 -0.502628464479582      -0.300858921121186      -0.317289194166760     
 -0.131264560520567        1.32459043955049       0.480317923966778     
  0.135313227204299       5.239142292650900E-002  1.003581986764640E-002
 -0.544914057783259       9.804947922210554E-002  0.899977074991138     
  0.473439117729840      -4.832606336914835E-002  0.549583341476664     
 -0.243566523268131      -0.487826132098181      -0.304721600917518     
  6.127099926656145E-002  2.324328336984872E-002  0.642684253198622     
  0.162732973187356      -3.903843350881409E-002  0.301874063455481     
 -1.013854520264624E-002 -0.261288974313799      -0.681502434556623     
  0.186870018027590      -0.429179601373978      -0.466541534847417     
 -0.214599239350991      -0.245602941847505       0.384223980444164     
  0.162685604554307      -4.669688493197594E-002 -0.547410190710709     
 -0.231037180311591      -0.635946922857885      -0.419595956427142     
 -0.234101301602275       0.350097684916120      -0.269054727583478     
  0.848798190016941      -6.589613149894107E-002 -0.178452595665589     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.81070694969507       -9.56502347227522        3.07391086892636     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.31052745454388        4.42950098160588      -0.923230216059615     
**************************************************
     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
--------------------------------------------------
  2.212471223122319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02574824775762       0.434731009499858       2.400853974963182E-002
  5.145100228115825E-002   8.17864807678883       2.651556582253731E-002
 -4.046560243588775E-002 -4.407401061066819E-002   7.78879903708509     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.150568835021889       0.137760615405184       1.607148289064703E-002
   4.13224653995251       0.235844295308665        7.70610802748823     
  0.116639810377758        4.01929099353619        7.65166255737271     
   7.67726328229739        8.13261974193478        3.86244585333143     
   4.04748250636170        4.38320940056771        7.70784628311130     
   3.57439219129576        7.94056542804031        3.90986159524053     
   7.63247166243543        4.08787769946475        3.90616324541640     
   3.72949048710196        3.84967390340969        3.72613361906455     
   1.89843604395322        1.93869010041434        1.91408481333995     
   5.88312258366819        2.06275054803393        1.90425008413124     
   1.92202885269688        6.01973548860143        1.96221541328820     
   5.94349003549843        6.17332862825604        1.88341073288168     
   1.89438056825690        1.99493988324506        5.79184706011368     
   5.91903165420716        2.18744336265381        5.83908106560845     
   1.79969367582630        6.05804114981749        5.77436362565811     
   5.91390521440308        6.31470450441697        5.78958380565812     
   2.18079307443281        1.59920538634107        7.73965591873072     
   1.51932405731700        7.90660479855800        2.21312177752509     
  3.116140328822629E-002   2.10983341087591        1.52287697473208     
   5.54221070712641        2.50056604981266       7.131690225013732E-002
   6.20455515629416        8.40052693612062        1.56358014383638     
   3.74336107755644        1.73722096989984        2.25514099419367     
   1.41177621678120        6.28988946224699        7.73834638330750     
   2.24888045541263        4.14229848637580        1.64102212611140     
   7.84290327206638        5.97053979864534        2.26183983445136     
   6.18709422702563        5.87339229327233        7.72610249030139     
   5.60649090888298        3.95447209583047        2.22046488736104     
   4.00867799389669        6.44103821068524        1.58152472634938     
   1.70000997712324        2.41383458246050        3.79449229927148     
   1.40817700136728        7.96573875867212        5.42057201559481     
 -3.180637138557672E-003   2.32884384749323        6.10447077694363     
   6.32196560797319        1.92190091608418        3.82234784900606     
   6.29282805721552        8.46625520115911        6.17986758973537     
   3.79331611651837        1.69455105410231        5.61172162820928     
   2.28513477975324        5.88335093608093        3.88518396187706     
   2.26544286579789        4.17697526832668        6.04728239454148     
   7.81697957472699        5.92116965108697        5.52695764924684     
   5.66656496145625        6.74662259594912        3.90453866726334     
   5.56726461239775        4.05219016486249        5.51182096750636     
   3.90482120959172        6.59702148940911        6.16384426382085     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.613236790770     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.640910428924053      -0.302614977058450      -0.539848629014816     
  0.280675786210319      -0.271916781405364       0.316119085610669     
  4.249025167337716E-002  0.772400391981598        1.12817077567016     
  0.180908890403240      -0.125068876330886      -0.148458844395576     
  3.827399728129983E-002  2.650432831535819E-002 -8.373544645237881E-002
  0.247844389673369       0.685810461099152      -0.109248256605423     
  5.224749741206772E-002  4.911335972571448E-003 -0.669256826418137     
 -4.960071937982368E-002 -0.223818710553352       0.678834891832968     
 -0.172140280269924       0.266768904982060      -0.390450023592812     
  0.121752093014783        1.07885487496405       0.390834755058254     
 -0.667020910092053       0.175375018577937       -1.15706374496083     
 -0.156394699459206       0.652373864649021       0.333329450007556     
  0.340171378657252      -2.103577299131795E-002 -0.117638998405820     
 -0.345147003257129      -0.401449788105687       2.935380742507842E-002
  0.349115371568394       8.804208066148076E-003  0.620298178770099     
 -0.402830970207080      -0.301754869519448       0.866130855211010     
 -0.440135618765925      -8.296344280427571E-002 -5.893029205394633E-002
  0.287371232069113       0.285506570885842       0.208226427036000     
 -8.360785759504324E-002  0.302389648066743       7.521363930492145E-002
 -0.111575634576542      -0.338734287262686       -1.32741713972832     
  0.410679474772904      -0.334117613366014      -5.456257973046989E-003
  0.524437735473480      -0.546099530041322       0.247713401212823     
  0.314930895863470      -0.523812102643929       4.530722411987093E-002
  0.263057062563676       9.567432008528461E-002 -0.386476418274430     
 -0.335066138527531      -0.121802799535066       0.184132683407075     
 -0.394591219383829      -0.344478907958553      -0.106628379944445     
 -0.161089715573791        1.19361500299620       0.411191597714820     
  0.188715839684455      -8.875986280125109E-002  0.119580548316494     
 -0.331588152055256      -0.161580773613626       0.915584586968420     
  0.428846381066722       8.188362723575730E-002  0.362874887882398     
 -3.976415440414918E-002 -0.592036276534738      -0.415022807436655     
  1.294686569164986E-002 -2.458140758122822E-002  0.555484376594016     
  0.128232837173422       0.174552967329181       5.122140053569641E-002
 -0.120102852606024      -0.238748819223004      -0.745814379476450     
  0.309806502426038      -0.422535644649046      -0.169984022590701     
 -9.770964683768021E-002 -0.105539645918278       0.323443728101585     
 -0.310768268917373       0.129704053585016      -0.419707201865896     
 -0.201320668139748      -0.512411565067202      -0.416430265617464     
 -0.259137673310112       0.284524172961097      -0.276874128098249     
  0.802808526777223      -0.107152753606205      -0.334398777490551     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.57385172780231       -10.5998802010440        3.72943055373330     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.88551133695023        6.50476268288994      -0.354197458942431     
**************************************************
     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
--------------------------------------------------
  2.212471223122319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98105293799012       0.415778197027731       3.787542378718717E-002
  5.174709613531274E-002   8.14329682531225      -7.408710364791224E-002
 -4.063549867266377E-002 -4.425905687420065E-002   7.82150058023723     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.91588508624658       0.464903746668409        7.77532187849369     
   4.14953549546898        8.28271330582739        7.73652070928856     
  0.184649931691491        4.10810129772950       5.436479379428081E-003
   7.65002263606189        8.04046485254404        3.99155401994399     
   4.06086404779193        4.37553904814247        7.75026913256177     
   3.53712006142212        7.88771082844194        3.78671173324309     
   7.62305327810261        4.08865098524517        3.82919040796879     
   3.68337521983984        3.77672311975506        3.85173681582415     
   1.90391802147408        1.92503864316186        1.86198882543628     
   5.83740564596361        2.16401142198160        1.89738820568182     
   1.84120196508871        5.98861617194007        1.90825688477536     
   5.84726022277881        6.29545996888802        1.90532331953200     
   1.83676776862283        1.87886169336490        5.83896674455344     
   5.79092606096656        2.07592282607707        5.80760627192987     
   1.92396518071753        5.92181503767339        5.81141247387134     
   5.84233201454136        6.04903648276667        5.77646250858824     
   2.06538565161421        1.34754141944359        7.80109337344323     
   1.42313237805092        7.77902056993457        2.22902501321831     
   7.96930672066184        2.72957486684140        1.65951516988415     
   5.36772586826819        2.29053702230892        7.77046396064538     
   6.32608845305181       0.372853262467060        1.66141890541896     
   3.77845788728239        1.56368326785959        2.18272023856678     
   1.36641247703160        6.22847163751883        7.67916368287967     
   2.22144183596992        4.15912386857359        1.53360794215915     
   7.73864144680714        5.92052172164754        2.24826569131206     
   6.03970535262010        5.87843528715782        7.79418914813632     
   5.44247668443626        4.02897369124970        2.19892405244987     
   3.87769461011158        6.57970518781555        1.58323098068200     
   1.62552283650411        2.29570975385377        3.81778468615241     
   1.54180883081188        7.78988355007519        5.40865666241349     
   7.92447101042027        2.53400916352552        6.22485242367529     
   6.28971817294037        2.03481263619482        3.87713940038676     
   6.14733831583501        8.32808883701667        5.95678704947436     
   3.73692683965449        1.63625376199763        5.60096714154293     
   2.19978071551780        5.65357680771554        3.86940315873409     
   2.15255429350881        3.99840306975810        6.07207539509305     
   7.79142265208559        5.85645705799927        5.52826336803203     
   5.51886646184147        6.49864244299002        3.80403399149759     
   5.50737317841668        3.99923752603482        5.53712131597015     
   3.97992494048711        6.35625022286306        6.16657940133011     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.719000503042     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.503145389348292      -7.017384172267963E-002  0.394411608681717     
 -8.653405193295827E-002  9.932244082408570E-002 -0.304936360599522     
 -0.391087863684213      -7.672632336287678E-002 -0.755337810771170     
  9.969242133208446E-003  8.098247759492568E-002  -1.14214512433529     
 -0.181784089887372      -0.554876366485322       0.259087494929885     
 -8.345038774768467E-002  0.219858793681459       0.222152345504726     
  0.132302343821527      -0.292235215224908       0.345547057909248     
 -8.632807903017797E-002 -0.175538833095816       0.100183608767733     
 -0.708227361792622      -8.993709589649551E-002  0.450834076168570     
  0.278333600852889       0.517249807965032       0.461813660275152     
 -0.241217729293504       0.253649317736358      -0.442402789225220     
 -5.236206828094159E-002 -0.471773394765725      -0.168928527452534     
 -1.231809907996762E-002  0.180839733300239      -1.243525096156293E-002
  0.168189499498376       0.789544636194286      -2.835600293029889E-002
 -0.872585275218464      -8.300686541029245E-002 -0.228919274141009     
  0.457163061306775       0.588487684568735       7.294822920187435E-002
 -0.237307804856123       0.274883146354311       3.383369132169498E-002
  0.202393050799601       0.924587090075700       0.327544885623724     
  0.158399932931473      -0.161390218979837      -0.473642121104494     
  0.230376650112793       8.818052164049604E-002 -9.243359657586456E-002
 -0.433892364817665       -1.20781872027835      -0.116793257641023     
 -0.102417866343734       4.937330439388909E-002  0.411942887864532     
  0.359070768523175      -0.315797774184295       0.427073812595909     
  0.360213572934844      -0.628169483856076      -0.202240394539881     
  1.686050311840560E-002  2.858271825186571E-002 -6.439883922546889E-002
  0.299450892774987      -6.344085048763996E-002  0.186954394624703     
 -0.197334476595942       0.223500582604048      -0.196618407782795     
  0.538075069239211      -0.203822955347624      -5.014608480729927E-003
  0.399018776695572      -0.185502488577763       1.160235345068500E-002
  0.118220336024761       0.675145571243818       1.716132174021043E-002
  9.994114206896988E-002 -0.145277968965150       1.516907457409471E-002
 -0.216060972604131      -0.641693760356903       0.163457944962527     
  0.330495210366993      -0.333036329877554       0.484404195396463     
 -0.284565558250193      -0.227125325465697      -0.714352621040070     
  0.484160910760105       0.120419382230256      -4.732473407753792E-003
  0.507433601265562       0.123055496960545       0.673933213375411     
  -1.00036147947887       0.251026552846485      -0.208540718497952     
  0.235379758055671       0.191271936453967       0.281890267677512     
 -0.302787368549172       0.244666696611530       5.740596946795878E-003
 -0.373484113377130       2.342463910173792E-002 -0.217334544824270     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1563130527969       0.641426922841978        2.62223314690974     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.60374539658873        7.45251530804423        1.82705916088513     
**************************************************
     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
--------------------------------------------------
  2.212471223122319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98132023546676       0.410361960455637       4.052995336876246E-002
  5.173234676225816E-002   8.13943448063866      -7.595017662144937E-002
 -4.065248093341472E-002 -4.427755348108330E-002   7.82476931734270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.90847079485111       0.458030213183840        7.77612618727566     
   4.14957165232746        8.27439680353823        7.74476848444172     
  0.188951992117749        4.10800116272777       1.480206110933750E-002
   7.65373040535959        8.02621846681525        3.99895234790440     
   4.06118106602301        4.36403545459922        7.76244718959167     
   3.53837719853115        7.88463558578010        3.78535283603592     
   7.62439066445538        4.08473875148662        3.83230426183455     
   3.68005205669215        3.76784033083564        3.85991834699513     
   1.90488391861295        1.93315390257061        1.85845511169413     
   5.84819242980862        2.15462582063842        1.90504493514329     
   1.83806035302668        5.97881199971951        1.91232472180381     
   5.84916104307192        6.29060842057292        1.89004864562212     
   1.82177686276383        1.86018146433850        5.84889439830068     
   5.77856001960227        2.07710605043933        5.81078807033182     
   1.91728211618239        5.91267103755357        5.80481134043453     
   5.84982616960554        6.04199201156071        5.78248043518843     
   2.03539339552320        1.33896721372753        7.79316664749093     
   1.41992509069787        7.77436813310686        2.22000727908268     
   7.98267485698684        2.73351678059678        1.63507914733170     
   5.37863612645412        2.27914851472707        7.76830400203615     
   6.29824292926245       0.353734011065394        1.65990946707249     
   3.78565382054789        1.56313784916753        2.20113753753851     
   1.38304268679029        6.21084969357024        7.68378257741582     
   2.20970736771071        4.16225642619611        1.54434296039097     
   7.72247914258538        5.91876683161988        2.26345766045321     
   6.06417847900594        5.96069011907825      -2.048156310151298E-002
   5.41071594223452        4.05487130069563        2.20852184028792     
   3.87975944617469        6.57650909832041        1.61352280820598     
   1.61564999331567        2.28991492983937        3.85412579125084     
   1.53047212571620        7.80525730615320        5.39763142606225     
   7.90335953335872        2.53541830862400        6.24564419624165     
   6.28008859161012        2.02571033168520        3.87490261055327     
   6.12446119565920        8.32597212533496        5.96758142108214     
   3.75054204045164        1.63242847437881        5.62520129289525     
   2.20778944637438        5.64505215866395        3.88191740559546     
   2.16925852757749        3.98738519384677        6.05556229531795     
   7.80520130456730        5.83074268698630        5.52044945614283     
   5.51413404767787        6.50605224088290        3.81034237352476     
   5.51267565197117        4.02425131307156        5.56380035256437     
   3.98002652918048        6.32389464086918        6.16281407977295     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.658420531247     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.432603346716546      -0.127084421635457       0.454801437823956     
 -0.109809102218747      -5.680848952548723E-003 -0.347276455828971     
 -0.480218465684103      -2.236873035245663E-002 -0.962460720925046     
 -0.144386699060316       9.079347800069947E-002  -1.21841472982629     
 -0.162626975097753      -0.439805120044493       0.141874121185168     
  8.196229382736720E-003  0.152581095326696       0.260984290791087     
  8.206319082327851E-002 -0.315671456515106       0.419435789364213     
 -5.101354650224498E-002 -0.123867312851769       0.226817563560673     
 -0.618727999540401      -0.207719491553983       0.580564464347964     
  2.305854436345145E-002  0.773678667428845       0.354505913723594     
 -0.203381032138010       0.537954607726424      -0.361425832440382     
 -0.291135703724519      -0.344750904077717       0.439535042015761     
  0.148895348889538       0.347163178322880      -9.632583978892680E-002
  0.281619579257367       0.809868175675769       1.231090744950467E-002
 -0.703267218222135      -7.556113872669595E-002 -0.100715210276793     
  0.247753584577805       0.657197418264274      -2.853945463930281E-002
  1.349090299823648E-002  0.273283051622765       0.218274405994408     
  0.157428341250848       0.893359522404264       0.355872785831644     
 -1.676108224557103E-002 -0.244380379697803      -0.220989556133740     
  0.178011543027877       0.151765319736749       0.179728288583567     
 -0.265903023341792       -1.03168080453343      -0.125422214096782     
 -0.308741877134633       0.126101908953981       0.239265186212354     
  0.269879179127336      -0.223141110935830       0.338853126612639     
  0.405669662356120      -0.877221573072201      -0.225296469592571     
  0.271635411685424      -1.776299811545540E-002 -0.149710076044977     
  0.454758122838875      -0.219443954681646       4.775049347809525E-002
  8.339554996864054E-002 -0.210607442468897      -0.338788571091629     
  0.411271507798851      -0.166714106688665      -0.210707592419905     
  0.391388652208683      -0.220323035612962      -0.381972254782676     
  0.160612540133227       0.425312270799705       0.154789634222147     
  0.185607057436096      -0.199251789320534      -5.269295118920184E-002
 -0.154157433537018      -0.515170026099661       0.180199051035800     
  0.485593548420987      -0.409644395229720       0.416540950289733     
 -0.545819139734390      -0.210034641951920      -0.735898228737318     
  0.361031142931372       0.198525412125507      -0.178162752969129     
  0.410863997484031       0.162181535757893       0.830483141382431     
  -1.03172079666237       0.401922204387874      -9.434140199819804E-002
  0.368411681974099       0.171124567674453       0.168032949512051     
 -0.282052795312828      -0.144051754828455      -9.607686467038296E-002
 -0.428461554460098       0.180969836016220      -0.124218540755518     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.60300105308965      -0.867619434983627        3.20150322920517     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.48762900261104        7.19386956469098        2.30699253033705     
**************************************************
     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
--------------------------------------------------
  2.212471223122319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97320569562631       0.100453820155278       1.827355959581497E-002
  5.084390353910596E-002   8.01908606818976      -5.088440035433242E-002
 -4.082228393936373E-002 -4.446249820017322E-002   7.85745291549023     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86781449762182        8.03615741870646       0.140915894553717     
   3.89872806805627        7.94733265991034        7.78372503540475     
   7.90401171362213        4.04900679795850       9.660799048134000E-002
   7.56937067302553        7.67041913591789        3.97272791208956     
   3.89920551668432        4.09712259605060       4.770976234003881E-002
   3.43886726133650        7.72865310539840        3.94803166240284     
   7.59292550888712        3.75089113496435        4.05157999035603     
   3.63069694520369        3.52379911018042        3.97299892462879     
   1.63815513889662        1.76549676890389        1.98445910174757     
   5.66875946244345        1.88875029716204        1.98172223537569     
   1.84202252618521        5.80528086402935        2.03443917497549     
   5.68696218723428        5.91894288550778        2.05324983041110     
   1.66805184209556        1.69641775988517        5.98842602552677     
   5.75110231145016        1.80944278900492        5.92839203963921     
   1.70864152919746        5.68997749076739        5.91180323540794     
   5.68086160976255        5.86609079535619        5.96578534762448     
   1.99729751429382        1.32100945767752       2.610342268013256E-002
   1.41445830880807        7.74802220535041        2.26365198305702     
   7.67883408503428        2.19369775085124        1.79098902490889     
   5.29412731001313        2.07925333563057        7.81967903628171     
   6.08318531873784        8.05336424579605        1.76165792529451     
   3.56846932310051        1.47695809584829        2.26032071722152     
   1.35749896347043        6.00694182139692       9.032421621301116E-002
   2.04286411898976        3.82878333236208        1.69230892091556     
   7.56903828665555        5.51793655495509        2.37010450953064     
   6.03347574629871        5.49880399199037       9.137823347036263E-002
   5.35625542890597        3.74604095037275        2.38718464115717     
   3.82360054076361        6.18350202674759        1.69675137102595     
   1.47708385780661        2.17613261258613        4.02909256358245     
   1.50912417764565        7.67340173680247        5.54824071891804     
   7.67009598011001        2.09806649451046        6.16373646398277     
   5.98067042272134        1.60226758062545        4.11692075039307     
   6.11445415728174        7.85486418812995        6.32535269834062     
   3.72946119890677        1.50432152988971        5.62248595294743     
   2.22830218044684        5.53898264276791        3.93720596474671     
   1.96385271702345        3.76515560854560        6.30259631989660     
   7.77374488515507        5.62420394642492        5.63389792248289     
   5.42130982099472        6.34552077459291        4.00634448151705     
   5.61089717718301        3.85069527878145        5.51912585384700     
   3.71453094782406        5.94313966272992        6.30577495809962     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.508391441756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.126460767550986      -0.322845997875868      -0.476654560999527     
  0.284626950349316      -1.221196114311311E-003  0.553625900001716     
  0.204282948422071      -2.498989186188788E-002  3.666034814294161E-002
 -0.226069102225564       0.139314777990218       0.320252959663862     
 -0.394504441677183      -0.407000950886536       0.125224418813233     
  0.549677643167884      -6.273169396470896E-002 -0.353941521291698     
 -0.513858443940206      -0.118112373813249      -0.354581960089478     
 -0.134219776637386       0.181382988175907       0.218280216856676     
  0.797871823266040       0.507030157731255       0.569380816302252     
 -7.797271814129905E-002 -1.448657971424688E-002  0.744773023848016     
  -1.03086633148227      -0.534156103435684      -0.605447139517377     
  0.520712093806118      -0.450441642735333       0.202479191783153     
  0.283688377275688       0.579144122833235      -0.682547395298750     
 -0.660455714891188       0.365054463991545       0.782185393227175     
  0.533280726373013       0.643096425405726       0.282053867286831     
   1.00086383275482      -0.256954893372100      -0.586814515600644     
 -0.834798326972838       0.224057287630366      -4.599290501383745E-002
 -0.227902471217666      -0.186741963743826       0.495758972840176     
  0.611584006547980       0.139830392310525      -0.455973960003813     
  3.434160421028701E-002  0.144412247511972       0.265343477658613     
 -7.702305441947363E-002 -0.780025170078385      -0.471162522250592     
  0.425117170406763       1.260510546491253E-002  0.219186826457765     
  7.663725937742594E-003  6.331036083832225E-002  0.243875516654701     
  5.914288861899433E-003  0.158145714791694      -0.100855843640489     
  0.385156812622454       0.416426214870242       0.162715890968716     
 -0.329173563164223       0.185794997824875      -5.497153020505102E-002
 -0.103406794981762       0.160761276219952      -0.467080059007006     
  9.246145537918893E-002  0.245889562158800      -0.545237483460684     
  0.297192856759577      -0.517024165218897      -0.101401224609274     
  2.398763156802709E-002  1.597401379792296E-002  5.264081463963560E-002
  0.498268966569348       4.299606321621243E-002  0.852300746160567     
  0.371635157785720      -0.306326216849455       -1.43931567247810     
 -0.595564540091076      -0.298953947188990      -0.118821966354405     
 -0.284654381734946      -7.863731447153595E-002  0.212392814417210     
 -0.254712199640910      -0.241963977237205      -0.129662074134562     
 -4.389017262142113E-002  0.124393143600015       9.574016782079817E-002
 -8.065900378395527E-002 -0.225382303663419      -0.203963170916107     
  0.233456323776255      -5.028519022160542E-002 -5.217006851740736E-002
 -0.664262830104780       6.859372245132689E-002  0.556977221629624     
 -0.720440650062281       0.478871247481309       0.247489625028584     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.05190334895061       -2.23126798044853        11.2738135286847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.167925922226694        9.89805721894195       -5.38806827286001     
**************************************************
     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
--------------------------------------------------
  2.212471223122319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97424370339497       0.103653500823393       9.567470826375130E-003
  5.083740320563421E-002   8.01692198294662      -5.227012893693277E-002
 -4.082734171007126E-002 -4.446800698359372E-002   7.85842643268121     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86677467248449        8.03917259152210       0.131554661484275     
   3.89859497376243        7.94428122286294        7.78485252121488     
   7.90905309107946        4.05701417779083       9.252703248573206E-002
   7.56464966695586        7.67253141003434        3.96043713631210     
   3.90292881651337        4.10175190327049       4.763084071955075E-002
   3.43808024894595        7.72192734989489        3.94113358573630     
   7.59183558884916        3.76188464498589        4.05082784541470     
   3.63136639224775        3.52346920977827        3.97812353035194     
   1.63212278945836        1.75961137372323        1.98805325098230     
   5.65764550642697        1.89781986607786        1.97190334388745     
   1.84340062061656        5.79128105495622        2.02998611241101     
   5.68900560482297        5.93771015166172        2.03536103010134     
   1.65120206959568        1.69888270282313        5.97435135527180     
   5.74142028892769        1.80415090780191        5.91554407409022     
   1.71659247202497        5.68263643962458        5.89740830877271     
   5.68116872648420        5.87409629039411        5.95672339334050     
   2.00333139287988        1.33237001506942       2.852103222945801E-002
   1.41599062010578        7.73505494070104        2.27060160010792     
   7.66761955017567        2.19951379463873        1.77596147751680     
   5.29490592781081        2.06890929630470        7.80789677865655     
   6.08430314726336        8.04556670258718        1.76030230364735     
   3.58543865015983        1.48213000528071        2.24751643614610     
   1.35766245675961        6.00393823729197       8.519987663675857E-002
   2.04314556488551        3.84573799419378        1.67590728837534     
   7.54352840136197        5.51776249048056        2.36557309863646     
   6.02623774625048        5.51629808644235       9.025819135857938E-002
   5.34220388046131        3.76269168440772        2.40138903113210     
   3.82293682188890        6.20289089947902        1.65989518984652     
   1.46390354838230        2.18435970699488        4.02146629400295     
   1.49404691290198        7.69439585240462        5.56917228932691     
   7.69913678672655        2.07687377561385        6.16145380287157     
   5.99055083824631        1.60600940854309        4.13212849087950     
   6.08531998742829        7.84647859144957        6.33460834071669     
   3.71559771720544        1.48757963729258        5.60035302008582     
   2.22228506760347        5.53706789596890        3.94280570029474     
   1.98130963402875        3.78783437056557        6.29972703817089     
   7.78078165619187        5.59994397331773        5.62317417530493     
   5.39435112786074        6.34988974464387        4.03682346477790     
   5.62134379199559        3.85488555579544        5.53352205461484     
   3.70327249212896        5.95500173562485        6.29309334218963     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.476148187765     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.173604594348039      -0.266358423667360      -0.550209087964466     
  0.192440762009915       8.570204794748038E-002  0.430739772425090     
  0.170016152602957      -6.409985658191009E-002 -5.601563770380614E-002
 -0.165623009603816       0.171008872175018       0.385546568703929     
 -0.392357855987019      -0.434746083205917       5.207050357383626E-002
  0.454749653214061       4.082391475153305E-002 -0.276192383398416     
 -0.616753516120398      -0.236237549352968      -0.396961331911500     
 -0.129860524321838       0.128392039735131       0.258385199015462     
  0.881730437465544       0.562881739702736       0.442407668534347     
  1.677272453356188E-002 -8.985741582246455E-002  0.780281739182393     
 -0.999778287016871      -0.272201994022339      -0.618711499317778     
  0.233873362269542      -0.504981270541814       0.397497672583040     
  0.612773402461169       0.535330176772255      -0.435316655472739     
 -0.538110740445624       0.431542239934313        1.27164626767002     
  0.426200062975962       0.946260446821878       0.527509521737505     
  0.885942689377088      -0.330052884275472      -0.346740145736964     
 -0.920859958575409       0.268671461134100       8.141698237595918E-003
 -0.280176512441772      -0.272523705554618       0.487153385306321     
  0.569449550839517       0.131184560597511      -0.424055013613177     
 -2.475054641363832E-003  0.249730945861966       0.265423607314092     
 -7.792256187122266E-002 -0.625355002684560      -0.374719306649854     
  0.326038785112137       2.996175398056698E-002  0.323924357811806     
 -6.703928601847020E-002  7.542160483983897E-002  0.189169381627602     
  1.430986893473358E-003  0.101005293274223      -1.333834845884286E-002
  0.575058573413533       0.440298813639026       0.172663621438192     
 -0.225440976006362       9.815895917087213E-002 -0.222796542328948     
 -4.756141664927459E-002  6.796299293763938E-002 -0.580132715767187     
  0.144045683032211       0.136033154068774      -0.308759118109067     
  0.350082669705766      -0.497899408199511      -0.257907482953451     
 -1.942241114454921E-003 -0.286532029245084      -0.119822588767696     
  0.278508787127546       0.133882073648626       0.869198694402028     
  0.400771815345863      -0.354048730058050       -1.86227792699299     
 -0.418307153845361      -0.369427656989048      -0.171611428327399     
 -0.485967301254016       6.062116314106087E-002  0.226487592338018     
 -0.262908362946369      -0.263044245270321      -0.250702983124625     
 -6.289396015592473E-002 -0.249315938274460       6.421395749884473E-002
 -1.383563684422369E-002 -3.497770230439611E-002 -0.167110285460535     
  0.415913419523827      -7.862371577230946E-002 -0.478773277498461     
 -0.713598349755285       0.136433360998304       0.496192116566214     
 -0.677605790023109       0.380791094709694       0.248905280471966     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.04007370392599       0.599963642606192        13.7285046341992     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.117384215604406        8.85642299786061       -3.88085057929666     
**************************************************
     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
--------------------------------------------------
  2.238981413117464E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03088340255039       0.326889355677876      -3.694142516667075E-003
  5.019538605426409E-002   8.06716269914500       0.133578448693829     
 -4.066247220516495E-002 -4.428843569523993E-002   7.82669243225441     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23518082995026       0.442816719788711       0.324740004933024     
   3.37380122730876       0.224388514059443       0.264728389049184     
   7.33805155041589        4.40669603557194       0.309783145142178     
   6.95942024689338        7.95378681620834        4.37178561931974     
   3.38760157769617        4.26629820572155       0.441451645576874     
   2.73335454523365        7.84937223979761        4.41172106153415     
   6.87606441104632        3.99337986805901        4.22019872356839     
   2.93521605805914        3.77946213109592        4.30181552090057     
   1.12115553903898        1.99097376461117        2.33579219973786     
   5.06741828501313        2.15499678105774        2.29518890642805     
   1.08240730894159        6.00343357918505        2.31384828906067     
   5.09902163120107        6.19854427141222        2.44217951771121     
   1.08357066847655        1.99532642284035        6.23978999139310     
   5.09683752690615        2.11077701471336        6.15095013501579     
  0.990703953199375        5.89038164625907        6.22196501308056     
   5.09149589291096        6.09949270255689        6.26684619688681     
   1.34721314781873        1.61913275553959       0.301195089782221     
  0.828833710354302        7.96382602237702        2.68024202534757     
   7.23458260533855        2.58860540612466        2.03829021740630     
   4.77157034912581        2.37315545337713       0.319607721537537     
   5.52526542187177        8.26268463894866        2.13856952385979     
   2.97842496972195        1.70048232934873        2.67901109912986     
  0.500493026188774        6.21398910822303       0.310176471807120     
   1.44888822262174        4.11568071450394        1.89152093406684     
   6.98620017381242        5.92957215607301        2.67061784300600     
   5.41824973297579        5.72067380479733       0.363801683315868     
   4.67043558614282        4.08685732928677        2.66156952012174     
   3.25254411058436        6.48826906788374        2.13283530714010     
  0.838144295076221        2.44535976179716        4.29931426445900     
  0.769703186768883        7.79433356174144        5.79831594855323     
   7.16231487544667        2.39456514428474        6.51117936192727     
   5.52931202277154        1.90577161825406        4.17474654398672     
   5.40437332926029        8.22119649661231        6.57517755176590     
   3.01095219201941        1.60756877867282        5.89167519699059     
   1.54127215669397        5.63111478481534        4.33326506787691     
   1.45638384954780        4.01732983644445        6.65571494059648     
   7.00550983744519        5.75573210225265        5.85502357238761     
   4.80141142081808        6.42250706883764        4.37381621026256     
   4.86945507740896        3.99603339625948        5.88227581920680     
   3.20491956849463        6.34643878730751        6.75363317260795     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.737032471596     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.185169366297743E-002  0.540697336786991       0.120158072425213     
 -0.162914739142281      -0.157000438029211       0.350710180929316     
  0.372967637450042      -0.567291285917232       0.308272575159723     
 -0.712045964098966       0.171531435939661      -0.562020856563133     
 -0.752946468005847       0.722164520600254      -0.380946245631711     
   1.03513224529489       2.290898208616830E-002 -0.554962547305342     
 -0.325016383657179       0.274355670321939      -7.675107577589686E-002
  0.312803008240328      -2.113285336558862E-002  0.124835052326461     
 -0.650427191930615       1.729045681236683E-002 -0.610085606216925     
  0.394506379005079      -0.541505099030280       0.125761664275296     
  0.228111420922452      -0.155156924613123      -0.118589682620830     
  0.117840322257896      -0.222411262270777      -0.755421743946642     
 -8.395724206778679E-002 -0.351342301147251      -0.119781719649724     
  0.141788433085139      -0.618128619982442       2.779579555845125E-002
  0.857662892398572      -0.295994007524495       0.542193528144272     
 -1.260987030381506E-002 -0.201413856407638       0.247052125168264     
  0.113737241705103      -0.511155184748255       0.170692192054821     
 -0.356907162210743      -0.638455328904247       0.189864843884256     
  9.323093195425572E-002  0.112586775162079      -0.388975519804890     
  8.778509215488016E-002 -0.359607001953669       0.509387891870507     
 -0.159319197579441       0.209166941573546      -0.426248960031960     
  0.141568799664022       0.102712891516343      -0.143898283773057     
  0.550882848806590       0.235848272407804       0.367863302701507     
 -0.115883366770398       2.088317890037303E-002  0.502608232302406     
  0.415633606903234      -0.110034996772632       0.320382448765444     
 -0.256142202226359       0.390668220300461       0.205183833388370     
  0.388515892961336      -0.338725433547077      -0.331274988930678     
 -0.619218394340275       0.102861576159965      -0.541043600300058     
  0.397405671836491      -0.426269243156045       6.738299095261473E-002
 -9.212903796687409E-002  4.219942504918248E-002  0.666016184643612     
  0.141508455198672       0.295325122322002       0.115663492263036     
 -0.135516563597622      -9.047428024393492E-002  0.343551079982914     
  0.388385748738035       0.218999410850583       0.234557991501898     
 -0.126545826438313       0.316790705836786       3.141876293238337E-002
 -0.466864051781707       0.434889484259176      -0.321958728962711     
 -0.242093989975115       0.549004127646561      -0.329104734266291     
 -2.002532932968455E-002  0.437063034072181       0.162175616553767     
 -0.114415530768225       0.515028520133536       0.272833925244732     
 -0.535570922145845      -0.261289807264492       7.736095779376814E-002
 -0.251328082773080       0.128951465177888      -0.410030952775802     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.4773669352410       -4.21216953576943        5.58526784613708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.70405277860768       -2.93811548912090        4.31531281071851     
**************************************************
     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
--------------------------------------------------
  2.238981413117464E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02947410033222       0.323890619341861      -9.583950737858483E-003
  5.017689116761227E-002   8.06587130490285       0.135584249327081     
 -4.064907680851823E-002 -4.427384580114061E-002   7.82411409296760     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23264444733319       0.441277177005548       0.323060069430049     
   3.37129159941854       0.221920375217194       0.263645660235264     
   7.33810203095842        4.40446930903295       0.307408283602470     
   6.95222856832756        7.95626007999928        4.37261740777237     
   3.38417830684277        4.27571698769645       0.435893346128773     
   2.72889865589535        7.83978649774974        4.41346076059204     
   6.86665790143221        3.99624979650088        4.21039915079176     
   2.93044714144107        3.77369589392054        4.29918768589136     
   1.10698720952648        1.99334310387780        2.31860432656207     
   5.06462485214253        2.15943278682129        2.29501513100324     
   1.08332738112574        5.99554667438773        2.32038743282777     
   5.09162467419523        6.19355029309952        2.44397467224438     
   1.08453968605908        1.99611617278584        6.24398561517775     
   5.10882938545709        2.10821078857578        6.14934459154537     
  0.990389471997071        5.88627002699732        6.22477926182676     
   5.09118202788676        6.09436871708354        6.26978179714115     
   1.33238013952497        1.62803068627142       0.307413059573304     
  0.833925729224282        7.93157650041748        2.68487831014957     
   7.21387994768360        2.59223243141425        2.01758022068469     
   4.79388241994150        2.35906936918512       0.301297248021393     
   5.51603541664821        8.24575312277265        2.14923353594457     
   2.98350325881920        1.72111759601646        2.69236618721757     
  0.485065753804250        6.21413013128297       0.305491567711806     
   1.46068151549550        4.10612705567207        1.93484908963120     
   6.99064285669914        5.90531381021380        2.66532197312417     
   5.41105403447857        5.72906440214889       0.379057209653799     
   4.65110401852231        4.07475919967139        2.64732808513514     
   3.22938854178746        6.48965591565679        2.12041508076858     
  0.852915714023493        2.46416792727460        4.31809301860859     
  0.773286031720544        7.80610485826339        5.77941815208224     
   7.15458832895004        2.37303967491246        6.51871828886577     
   5.55253020918576        1.90160322976581        4.19867040730677     
   5.41601448952835        8.22740573250704        6.57300792990823     
   2.99869719825477        1.62192320670297        5.91092393909030     
   1.53793076984293        5.64567494590988        4.34841129462532     
   1.44508492638699        3.99086472400625        6.68462715035640     
   6.98950734586984        5.75049405856165        5.85888192239409     
   4.82775381689703        6.43766230430401        4.36986911996135     
   4.85523504719621        3.97065752980947        5.86839450672599     
   3.16821458407219        6.34495371220614        6.76864938968265     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.743915806925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.130382602274933       0.539863849738133       0.101033997773108     
 -0.128575782113427      -5.908800347043072E-002  0.325622935674039     
  0.285149497736802      -0.563953121753349       0.283002178123051     
 -0.658713940457109       0.103273452923610      -0.553947614197641     
 -0.694225267967554       0.483899291878769      -0.319133893008980     
   1.05438508905338       0.215076049470301      -0.540781859768520     
 -0.183391794547902       0.220548586861079       3.084895414611450E-002
  0.234288169184282      -4.912778801086889E-002  0.113253681804851     
 -0.351049571563062       3.033309038827053E-002 -0.213884427773669     
  0.389153598099157      -0.765116165389480       0.113635378028359     
  0.194914817909703      -0.176691598623125      -0.100958300230861     
  0.144417338542643      -0.207093676270406      -0.845652278497543     
 -0.235155720097980      -0.394854907310571      -0.135300820196646     
  2.325036960425705E-002 -0.744549600019728       8.926106810669580E-002
  0.770565516615890      -0.205796275699781       0.597717009989255     
 -0.191471702651232      -0.114765036863134       0.268297502993423     
  0.193281072809327      -0.626026259051914       0.244699982188793     
 -0.410988620717378      -0.322324510472905       0.144457633293753     
  0.194286095507042       2.589503055466965E-002 -0.227992707082197     
 -8.345002307627565E-002 -0.197905451233929       0.660949101630985     
 -0.147386458840547       0.348208536157389      -0.440910968632395     
 -2.191477952837689E-002 -4.221527037498706E-002 -0.247686234803768     
  0.632064889229902       0.144827364614576       0.381054151954334     
 -0.164599658795376       0.140717555753682       0.286452614441560     
  0.313026754764286      -6.376565147504924E-002  0.273034747155838     
 -0.277116539687031       0.330729626340354       8.800282058386628E-002
  0.481737317536960      -0.163463305918331      -0.253682663129163     
 -0.405496539319369       8.419078056407681E-003 -0.391040759446628     
  0.156013787461885      -0.488595806126252      -0.187061116413532     
 -8.345931151180389E-002 -4.099879984241952E-002  0.827344742025033     
  0.282119798889239       0.415102414927510       6.864833446301805E-002
 -0.256722599174746      -1.574994384351375E-002  3.516052065154696E-002
  0.271040369933192       8.741848911213432E-002  0.239668653379371     
  3.851715325997055E-002  0.144353948444671      -6.827817565507480E-002
 -0.395018428216129       0.254596613144908      -0.331264980050744     
 -0.274435142947896       0.838817597886358      -0.408992264378156     
  0.117475518699632       0.362275809912024       0.155648035658836     
 -0.289332167598865       0.399135470003260       0.299180176434655     
 -0.464897203115937       6.757517743838985E-002  0.127012976455406     
  9.438186208484982E-002  8.310996937588776E-002 -0.519721457596089     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8224586336057      -0.980933595196267        7.75464129940729     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.80310079840832       -2.67246866931872        5.22942021408387     
**************************************************
     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
--------------------------------------------------
  2.238981413117464E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02870096859669       0.319998166153883      -1.575511885203484E-002
  5.016494441435126E-002   8.06424381240347       0.135910074134043     
 -4.064557565409960E-002 -4.427003244095214E-002   7.82344019250516     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23074754946025       0.440835561034989       0.320768888716514     
   3.36848644886966       0.218186218273596       0.263284762279713     
   7.33914964329700        4.40041141655071       0.304284439388306     
   6.94364251459970        7.95742083077259        4.37107697071140     
   3.37977592660472        4.28525601811270       0.429572153360706     
   2.72675623837597        7.82950669402727        4.41390297623383     
   6.85777102455620        3.99878470005985        4.20076932096732     
   2.92558275717210        3.76783157927539        4.29687204954817     
   1.09209784833127        1.99613667516628        2.29960099004450     
   5.06394986969748        2.15947341408942        2.29523396459984     
   1.08507010623846        5.98681920933756        2.32535958675524     
   5.08582120246894        6.18546877999692        2.44231809525276     
   1.08536793198198        1.99565222386818        6.24944145249248     
   5.12185038446903        2.10275603696925        6.14926196269306     
  0.993834833448240        5.88187855062152        6.23051162959389     
   5.08949747477060        6.08766546360544        6.27290343152107     
   1.32145883816786        1.62703638502005       0.316545520953869     
  0.832106424107996        7.89292196990221        2.69004790060725     
   7.19348449674581        2.59560630109876        1.99152826012312     
   4.81700840137415        2.34270137293150       0.290259398660935     
   5.50378924870935        8.23489192656852        2.15090624078332     
   2.98962747339093        1.74105570573790        2.70311061315307     
  0.477655861012081        6.21679477491405       0.305426885210672     
   1.47292341906485        4.09826848499840        1.98166146409462     
   7.00049438789692        5.88174526543961        2.66461212853636     
   5.39891893944388        5.74089879587295       0.394020651993898     
   4.63945554885268        4.05959308612506        2.62962639018448     
   3.20025154197393        6.49130978801530        2.09897487527673     
  0.869744283279723        2.47208890052433        4.33396302244986     
  0.776124344270986        7.81885761337234        5.77122321151476     
   7.15135750369531        2.35907560982914        6.52532960278175     
   5.57195446950635        1.89702050004223        4.22598334936812     
   5.43032705969036        8.23171058456867        6.57271778675365     
   2.98622418243595        1.63878087052136        5.92917860722472     
   1.52982878404698        5.66458957568130        4.35932816436670     
   1.43233175788203        3.97584928310223        6.70692326569707     
   6.97647335664246        5.74956713333789        5.86607291061982     
   4.85251503373276        6.45950597548677        4.36939386313954     
   4.83179922601792        3.94436019076913        5.85692766892001     
   3.13209445375618        6.34403110406169        6.77635189088087     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.716225927383     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.220825743121526       0.480796313224531       9.208291854961592E-002
 -8.712707680050151E-002  1.913657149884204E-002  0.314162413472289     
  0.171658382036120      -0.471334657787755       0.266801641132778     
 -0.506422571854020       4.470611170667315E-003 -0.502876860797934     
 -0.642178577600198       0.260647912609280      -0.235064840330540     
  0.977115566162751       0.396424057041164      -0.525331338305015     
 -2.370550497334714E-002  0.175054262638995       0.143853320871335     
  0.135561415639784      -5.992421242263081E-002  6.746004033871869E-002
 -2.982675876423410E-002  2.625461871296287E-002  0.179621291405043     
  0.327484680074937      -0.926646853106017       7.803600315363707E-002
  0.159658874370593      -0.192127674101575      -6.160107810639571E-002
  0.128360477644047      -0.147216079996320      -0.881057129421322     
 -0.338141868139222      -0.437103781948227      -0.161996261144454     
 -0.106233581834209      -0.830827947162533       0.217843267120707     
  0.629278208924196      -9.921099466637752E-003  0.616705151564405     
 -0.306288977867455      -3.081928218694610E-003  0.277850440495511     
  0.231595636945792      -0.653401938397332       0.258415425665912     
 -0.452588067739499       3.911862356809603E-002  0.109830356198630     
  0.278230485265572      -5.126809554591347E-002 -3.743048380875905E-002
 -0.233935747385686      -3.829479294464035E-002  0.644786297830119     
 -0.115054355941379       0.457621092402589      -0.402955010560113     
 -0.150797386756438      -0.199495933463789      -0.336335188361074     
  0.662414435911887       2.475621624556123E-002  0.354386204616420     
 -0.207166427314664       0.233772922072289       3.032365330138340E-002
  0.160784935424170      -2.154820228380623E-002  0.194515453739057     
 -0.240094324289151       0.230328600421104      -2.728255524500993E-002
  0.531814250849917      -7.183922310723442E-003 -0.130364437344714     
 -0.131451657003894      -0.118352220873226      -0.193131155630163     
 -0.131126343523083      -0.495452937650804      -0.395435322117200     
 -8.321783211432258E-002 -8.272136634217746E-002  0.914170790537147     
  0.340889371073135       0.522164102497081       2.778241684475923E-002
 -0.337327050443662       5.085922971025843E-002 -0.246487153395748     
  0.153500432843877      -2.457307755391781E-002  0.235319008997551     
  0.244617048058268      -1.604983206015637E-002 -0.134371242909307     
 -0.287574428651644       3.520473600862941E-002 -0.301870958178120     
 -0.283262561923292       0.924769267397316      -0.430692726387603     
  0.198722112260844       0.227608044824862       0.128086949046221     
 -0.453359645374131       0.239273653438175       0.221441266501883     
 -0.333078920186640       0.402842276316857       0.180394034901551     
  0.412133665826241       4.224126504291561E-002 -0.590578236591435     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.5451017307834        3.69721379049588        9.74661685550452     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.08597624249680       -3.13530270100081        6.22720765674989     
**************************************************
     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
--------------------------------------------------
  2.238981413117464E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02873476111157       0.315508341855325      -2.208824255549616E-002
  5.016042619936131E-002   8.06339546860013       0.135748665164290     
 -4.064851055893594E-002 -4.427322905779840E-002   7.82400510152779     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22950835400896       0.440454603727138       0.319239553541309     
   3.36537655335497       0.214458396228115       0.264416592839497     
   7.34156921459076        4.39563297006026       0.301105589891229     
   6.93439532788181        7.95838728583158        4.36869333111249     
   3.37481855215895        4.29524809576681       0.422930768940615     
   2.72669266757983        7.82093400290475        4.41272282962391     
   6.84952327480069        4.00140671379201        4.19180512079090     
   2.92105300663146        3.76240292149466        4.29559845270266     
   1.07881542447166        1.99959829662956        2.28165092815581     
   5.06493981315092        2.15551901654410        2.29630613192976     
   1.08805607351882        5.97827548397631        2.32977359401261     
   5.08089496470493        6.17772380893702        2.43707334980991     
   1.08538752470932        1.99420414058824        6.25438814052256     
   5.13430015858187        2.09390485068316        6.15048650269570     
  0.998780665494683        5.87895113987827        6.24083189535892     
   5.08709120444168        6.08156153010503        6.27727875066678     
   1.31679584354558        1.61639371364016       0.329932511512296     
  0.822375136058079        7.85283360249363        2.69810233562948     
   7.17533868584617        2.59721754569717        1.96497159230887     
   4.83777831337495        2.32826888941810       0.285550399397703     
   5.48997798012104        8.23132642972961        2.14634619617055     
   2.99588580062325        1.75730401031616        2.71041500854626     
  0.477487484859411        6.21858952628684       0.308547599408174     
   1.48142880923231        4.09468485104930        2.03038013841116     
   7.01542504895229        5.85892806955953        2.66577805684731     
   5.38453761357719        5.75681490305596       0.407451934191103     
   4.63709230831714        4.04573941982299        2.60992878396411     
   3.16984216255025        6.49100547675272        2.07384504480027     
  0.882240015492275        2.47160068876239        4.34473042401177     
  0.778875195194983        7.83321241019611        5.77666461589643     
   7.15569806148856        2.35180497032233        6.53127473085072     
   5.58854688689471        1.89215439809620        4.25019169959166     
   5.44801237143098        8.23284579982788        6.57838768975924     
   2.97548449388232        1.65684969329793        5.94725827931289     
   1.51828362807322        5.68651451541628        4.36885204967365     
   1.41770382944444        3.97351112930466        6.72429084355052     
   6.96706257369176        5.75373549702138        5.87485789652213     
   4.87271781927196        6.48497996694466        4.37023301140711     
   4.80129179958282        3.92224951669260        5.84925633702698     
   3.10186209645682        6.34456034474600        6.77437574643889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.663053157747     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.255723983655054       0.392751369345510       8.596609164382553E-002
 -4.300128692310495E-002  9.312658176629061E-002  0.290127816028249     
  4.084612190767515E-002 -0.345737489260353       0.263540055812788     
 -0.268974662384314      -9.920677663341926E-002 -0.430288676416362     
 -0.592843031527606       5.360074854325480E-002 -0.145131761478319     
  0.827708994669303       0.545518292232463      -0.477724584676983     
  0.131318258065884       0.132574433595257       0.245405267261495     
  3.142317810823805E-002 -4.458089157487490E-002 -4.719252634877540E-004
  0.217886371869275       8.281436817908850E-003  0.543768183744741     
  0.231537708008885      -0.997697680803437       1.057859958793588E-002
  9.262098339349371E-002 -0.202233975107315       4.811036906059567E-003
  0.141057518663129      -8.930889597286208E-002 -0.830387568134643     
 -0.393565100534445      -0.489984265904958      -0.155996197988647     
 -0.233331922876988      -0.807805756799511       0.390564727796125     
  0.465149556242060       0.237746145406587       0.565212295091613     
 -0.377232041549074       0.103690182010207       0.236058888638443     
  0.235100459149297      -0.599579251560170       0.203922833066839     
 -0.468184762481801       0.407232730525268       8.594900441921452E-002
  0.335435914698919      -0.114181991196649       0.138502470138885     
 -0.353627745306556       8.870998277448303E-002  0.520835595267195     
 -7.518997735275608E-002  0.522623456232534      -0.329893961950640     
 -0.203555259782663      -0.340300267381880      -0.390571712672654     
  0.654175900055662      -7.516570747477934E-002  0.304668621301998     
 -0.205904748549885       0.264353632938770      -0.254193750969217     
  9.741876079212878E-003  3.272323263946176E-002  9.934874787782287E-002
 -0.177419177758170       0.116498235837159      -0.116925570801684     
  0.528681557191742       9.074171473151717E-002  2.201076804606270E-002
  7.335908593754067E-002 -0.234734714446353      -1.322050062233706E-003
 -0.365127201993355      -0.468416687831317      -0.553184401154844     
 -8.895122520284272E-002 -8.791102161786521E-002  0.919109381482934     
  0.341370891135209       0.613103037822735       4.265913256573184E-005
 -0.392934425138819       0.105660337983856      -0.452377507214464     
  2.785479704643894E-002 -0.107636473394544       0.192367877402835     
  0.396493438215943      -0.153078983323027      -0.189034138231269     
 -0.168780285665058      -0.186313900889952      -0.219277399270836     
 -0.264655882991702       0.806063229608503      -0.414489149739826     
  0.253624869668852       7.932486944184729E-002  9.725234851304516E-002
 -0.583867096069245       6.766348086756437E-002  8.850134047041679E-002
 -0.149958801876216       0.671799962711887       0.238804893965910     
  0.658706123029510       1.028069093988586E-002 -0.605209600084724     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.47415891397848        7.88089275893854        10.8919372775614     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.83265347315526       -4.28503650073034        7.66859135955971     
**************************************************
     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
--------------------------------------------------
  2.238981413117464E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99962022851156       7.323683928954534E-002  0.163648416203879     
  5.073615625906971E-002   7.97089149918628      -8.891899606264783E-002
 -4.146379150306174E-002 -4.516121042421073E-002   7.98092997219755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83168315243254       0.349851325158418       0.717315915993354     
   2.95131947316291       0.316062457734478       0.619394341329484     
   6.98340359078141        4.32759870424306       0.563344058964965     
   6.75458244506642        7.88846470809901        4.68750119166138     
   3.01812481604047        4.23426625295501       0.580341330425040     
   2.60502692079706        7.88825631734792        4.35706652683125     
   6.52327168960956        3.95588632996190        4.57750671678379     
   2.60797552857075        3.88899506993304        4.59015279229251     
  0.719610441304124        2.11399141071935        2.54368191608582     
   4.75585540171730        2.15332920719422        2.61356778261209     
  0.822750205464333        6.01157452048481        2.43135785419871     
   4.81620573331871        6.13782535002789        2.50990906013478     
  0.719951327639315        2.06990801011898        6.52590139403596     
   4.77561396981030        2.05815256159593        6.52629951347878     
  0.796018883346765        5.99758960460691        6.49971190713436     
   4.80177684206090        6.06930796700559        6.44865124616716     
   1.05463985077511        1.71248051080842       0.623890204934853     
  0.485840779069041       0.106419439134315        2.96629875745492     
   6.80026320056464        2.49623284389229        2.28540607734947     
   4.40488962639622        2.40676864390604       0.460946753006188     
   4.94505389313794       0.212633680074703        2.13871162720065     
   2.75993173057459        1.74962144956933        2.90547919633805     
  0.362683661666611        6.30529334649411       0.362825492215238     
   1.11497000216015        4.10414422404190        2.14581681073536     
   6.77486701624791        5.94249887933233        2.89790886887732     
   5.11727802172754        5.68449501920777       0.652716561740255     
   4.45358641625781        4.06802521091574        2.90035476951687     
   2.80265233360635        6.39146361595717        2.11772193096151     
  0.464408727783219        2.59439415285715        4.29637236533723     
  0.439022784720623       9.871358834736264E-002   6.29020860199322     
   6.84347080104688        2.44794920486780        6.96884861256934     
   5.24812174358597        1.72627357299281        4.65737267382769     
   5.03739103675389       0.139967668323339        7.02489916986421     
   2.67204027454297        1.85331987063304        6.03149142039457     
   1.24851580508201        5.75079096848184        4.56449863855083     
   1.04733670801228        4.03270360224885        6.86026232260589     
   6.72474448547271        5.82318629661410        6.18198378008002     
   4.58369075600352        6.54131592256741        4.34912745070902     
   4.58421075589836        4.02750405786655        6.11900279571922     
   2.90969358201351        6.32035370125145        6.82793299609993     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.700394392639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.573018324787080       0.198000847861744      -0.237286107886171     
  3.437814892171184E-002 -0.604852254206312      -0.521301291382756     
  0.337785760396708      -0.669974106231771       0.397342211074616     
  0.105787930710138      -0.304851172881739      -0.537421518528135     
 -0.666703073598734       0.692472026047547      -0.261021926662061     
  2.465730750634476E-002  0.379969229603803       0.695548752712716     
  0.144250680574610       0.466478877720837      -0.405727966333802     
  0.244975987743127      -0.446528217529701      -0.289158890246181     
  0.763433987018414      -0.198297624196803       -1.39957938230538     
  8.013514779023137E-002 -0.567228685701310      -0.227671377578347     
 -0.345513203320242       0.784678610091759       0.320656521264902     
  0.114097569452869      -5.829972721330123E-002 -9.713065078753623E-002
  0.772617554437291      -5.513014831080947E-002 -0.185019291643111     
 -0.199121542263312       3.546461867481204E-002  0.262079815489717     
  0.403587725506072       0.601914311573196      -0.508913820994423     
 -0.413262498472894       0.245647570141561       0.696474322548069     
 -0.181292131343788      -4.610833069059396E-003  0.394471415570143     
  9.476495247750379E-003 -0.593352061473368      -0.232487725340200     
 -0.667758214835104      -0.118243817929741      -0.118856205909020     
  4.735376646903874E-002 -0.143491304283941      -4.721666218528688E-002
  0.156407286805156       0.191191348581836       0.292142329684249     
  6.530011567537940E-002  0.471354682960701      -0.272654686324928     
  8.575440330430974E-002  0.111610727094707       0.201929643502052     
  7.367269269633292E-002  3.743190854413124E-002 -0.234075027573421     
  0.433408653642679      -0.416176328481285       8.563584505913134E-002
 -0.422878450173330       0.146229926244121      -0.379319421922499     
  6.943595073813411E-003 -0.118689106841320       0.159545748057575     
 -1.767893833315985E-002 -5.454704156792727E-002  0.103665911509265     
 -9.350272997018853E-003 -0.198389354101182        1.57806211641209     
  3.843584739510834E-002 -0.320554269473475      -0.384356898836228     
 -0.128105962962287      -0.236651931058267      -0.107478313075455     
 -0.237237322801073       0.566985321201721       9.026258209417283E-002
  8.413153095025884E-002 -0.354270628490556      -0.421877027708543     
 -0.359098707880791      -0.233167331828394       0.398759390653104     
 -0.497493428632343       0.658118048243393       0.219962515555513     
  0.256811473867138       2.058844227788889E-002 -6.393970101715694E-002
 -0.119670451844593      -5.564950362434046E-002  1.620416340346990E-002
 -0.161611906423480      -2.599615498824880E-002  0.813297486676870     
 -0.322177227467627       0.279296980453676       0.164651396652662     
 -7.634901915486535E-002 -0.134753501909007       2.280080258265533E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.52864268062602       -9.40598067930576      -0.841338223574427     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.67549706477659        3.35107275025774       -1.85473625877375     
**************************************************
     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
--------------------------------------------------
  2.249102778075805E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00416518169039       7.976738180747865E-002  0.147921748921448     
  5.074879102238901E-002   7.96790968841284      -9.501297522239946E-002
 -4.148357983183302E-002 -4.518276332248834E-002   7.98473881988291     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83577265034442       0.356696518546922       0.702781951657689     
   2.95719669663270       0.320498147706168       0.613194383401395     
   6.98134217905328        4.32404085217556       0.549870388984440     
   6.75526452479508        7.88314346244251        4.67193761759699     
   3.02100962493907        4.24396688096154       0.576835341704589     
   2.60480813505992        7.88929749354293        4.34638331496215     
   6.51911669991840        3.96459667573007        4.56799770579173     
   2.61256079684343        3.88804013773928        4.58010891753789     
  0.727081247159199        2.12201169142994        2.54358904846386     
   4.75782692953211        2.14874461470937        2.63327259250705     
  0.835125687128680        6.01515442993440        2.42442820042724     
   4.80588189625336        6.14508329885845        2.49306857534400     
  0.718461931726050        2.07757915918274        6.53699434431367     
   4.77686455390422        2.05466984785107        6.50907345848552     
  0.792849147266692        5.99938941253310        6.48168905541286     
   4.79817643527855        6.05975703695827        6.45383024759951     
   1.03293235399087        1.70580329369094       0.618414139727712     
  0.485229190359273       9.199818097513646E-002   2.92984221154234     
   6.81057117613093        2.47712158756220        2.26298966984420     
   4.41669007113210        2.40727768140614       0.449991814189615     
   4.93856795293335       0.219175873418449        2.13777792805371     
   2.75106050016243        1.74667618088479        2.89296207574874     
  0.369516741031933        6.30275655007336       0.375290520450496     
   1.12139455714618        4.09891553386129        2.12550435552859     
   6.77523622853961        5.92097567766512        2.88452807983527     
   5.12350360275414        5.70815588918205       0.647558310581200     
   4.44618161022978        4.04901768759246        2.87064945412330     
   2.78576901572324        6.39631528079528        2.13273055694038     
  0.456235360748430        2.62593278897729        4.28355827580342     
  0.437592454482086       9.046014240643689E-002   6.28447281653199     
   6.84233084868285        2.46120497016368        6.95673123581348     
   5.24221183398326        1.73493356421334        4.64717329148581     
   5.02689520703011       0.123572339369241        7.02810504947259     
   2.65594425677908        1.86357807867510        6.05370567559445     
   1.23915582786397        5.75659393944311        4.58703145400771     
   1.02939892875795        4.04190935217329        6.87372197223010     
   6.72270144025592        5.81916086279305        6.17603567888077     
   4.59184913310156        6.57459226689016        4.32933376814950     
   4.61327778259389        4.02114025494027        6.06074627806595     
   2.91608982900527        6.34532710995509        6.81720658590285     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.660498963771     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.588147334158620       0.149639084996161      -0.125004661315644     
 -5.355798454693655E-002 -0.508463973632477      -0.520204644727647     
  0.441543404420010      -0.529698855642346       0.478096365039540     
  0.127326578628876      -0.340637981169913      -0.635106969439160     
 -0.695431501613127       0.507569117207131      -0.232879606327895     
 -1.211011617210156E-002  0.363263265786139       0.749843215258719     
  0.281183852448045       0.550030470565511      -0.534798696721452     
  0.102863716701443      -0.405421064766151      -0.281935530031489     
  0.555319608840018      -0.358364037661568       -1.60195381098011     
  9.651998005794718E-002 -0.690275424449224      -0.614976989946703     
 -0.698662440582575       0.662505228359296       0.272923929359741     
  0.343905748389160      -2.223591279045291E-002  0.109211884781223     
  0.651580817016562      -0.113258235296911      -0.203957468039616     
 -0.201797398859814       1.716325061307615E-003  0.510230250414517     
  0.281539138570733       0.592828111246556       0.116835627160197     
 -0.240136038209208       0.421771603284091       0.511805148310830     
 -3.172349783628580E-002  8.562620792879290E-003  0.401381471979834     
 -3.614518100348802E-002 -0.477924549906949       3.872894078692606E-002
 -0.684917536440846      -5.772223461436562E-002 -2.970150955093559E-002
 -3.311866041919820E-002 -3.517021930747190E-002 -0.128783117141693     
  0.190719412226079       0.192532330817282       0.271501670553656     
  5.496230441173681E-002  0.492443748692181      -0.155195197269880     
  7.790163614617862E-002  0.101110555933948      -0.145216383864418     
  0.152177023775020       0.150039909643562      -0.169412226648764     
  0.444408855089001      -0.324763953542838       0.122852143206031     
 -0.537678984756871       5.406326592516242E-003 -0.514756416224237     
 -5.130001749075797E-002  0.141130375900517       0.262573724138786     
  0.212751636831338      -9.777472206963571E-002  1.981322407582522E-002
  0.169076066476606      -0.342605558290584        1.66978348697668     
  5.350890244655562E-003 -0.181532451614667      -0.396345480409503     
 -8.849261499916607E-002 -0.347305660369841      -0.171857970977393     
 -0.213534425291302       0.391427549559139       9.294850186745932E-002
  0.141704484607881      -0.172170591212027      -0.522241890218260     
 -0.232333203136365      -0.198304429735640       0.246967041065629     
 -0.356014088742344       0.540356622658240      -0.126489785240573     
  0.381352503032824      -1.044773087844163E-002 -0.124383918313334     
 -0.166606971478374       1.926171918802951E-002  1.815647350139802E-002
 -0.198571596360526      -0.171348455653654       0.847622584461300     
 -0.613235227511382       0.430070167794330       0.428608054001317     
 -0.131346316252708      -0.330564543294193       5.025313169879889E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.13640317858189       -9.77544859495221       3.168520353570541E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.26888838771206        4.38886142650356       -1.04127140212223     
**************************************************
     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
--------------------------------------------------
  2.249102778075805E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00842126710218       8.501329278452487E-002  0.131391705476158     
  5.075784080523022E-002   7.96502464729837      -0.100293846141446     
 -4.149940309353196E-002 -4.519999757978752E-002   7.98778447342616     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.84066939965235       0.362115100172094       0.687831072139235     
   2.96330028697512       0.323308955722558       0.606969972443904     
   6.97964669468474        4.31926171698879       0.536000878963206     
   6.75522978987751        7.87569066100390        4.65459062895385     
   3.02165818933641        4.25451278366796       0.572683318561543     
   2.60422227099843        7.89044280445194        4.33643317691980     
   6.51504431934184        3.97332272562063        4.55756066635814     
   2.61670202245190        3.88609865268620        4.56964299471379     
  0.738378090109805        2.12830862802212        2.53709151316868     
   4.76026789091357        2.14066426059170        2.64925664447762     
  0.844271951694085        6.02130177450024        2.41914592400407     
   4.79803753879169        6.15154422036373        2.47578828817402     
  0.719435178766161        2.08473347027120        6.54814384387934     
   4.77717447863868        2.05071746396961        6.49278759572986     
  0.791184607088519        6.00459327008113        6.46241940782242     
   4.79309544276321        6.05062144885923        6.46191922504252     
   1.01026829335376        1.69726923139059       0.621636088027135     
  0.485340631768629       7.159315931228871E-002   2.89351823058751     
   6.81222393944472        2.45674774205993        2.23893981652219     
   4.42885983239194        2.40973043595844       0.437950141462442     
   4.93308324104824       0.226421847368284        2.14261653216094     
   2.74181189293412        1.75057510480913        2.87792329726313     
  0.379426855833504        6.30386343028663       0.390171191731107     
   1.12998103484668        4.09473276934241        2.10201459895654     
   6.78290425153459        5.89466203862166        2.87269583961022     
   5.12428614299619        5.73037778730238       0.634741885242457     
   4.43888332750806        4.02939415007267        2.84288998126786     
   2.77276576511553        6.39913566108426        2.14680779076034     
  0.452044240400635        2.65194261466372        4.29788615944185     
  0.435700622597561       8.335504356156342E-002   6.26901619906432     
   6.83811900095526        2.46860779040021        6.93956851756178     
   5.23337598640921        1.74697774463879        4.63433148076160     
   5.01768114382379       0.106344676927421        7.01939899559093     
   2.63889825518809        1.87258761515947        6.07911564798625     
   1.22345017052527        5.77118159762547        4.60371350269516     
   1.01645569963957        4.04972226912971        6.88485010449117     
   6.71878158918823        5.81388370078008        6.17033744589157     
   4.59387629957142        6.60133786478854        4.32288093535987     
   4.63197919630881        4.01773993863474        6.00801955695907     
   2.92095256188084        6.36378918937367        6.80753680232349     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.627273807600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.569932157448974       0.113109281443083      -3.928650906777356E-002
 -0.118912447406237      -0.418493247374779      -0.505585737081486     
  0.525149483999856      -0.416568560968496       0.528537417436128     
  0.120989301035324      -0.334070147138270      -0.711421245671626     
 -0.715292822081564       0.330515733604765      -0.216663901278504     
 -5.207040983982077E-002  0.369500192376514       0.782543062851588     
  0.452154349123636       0.558132734698571      -0.652075809903358     
 -6.111512084997571E-002 -0.330611589338171      -0.274731190784186     
  0.208871139153090      -0.388463451373838       -1.28860656338467     
  9.354546543391992E-002 -0.697357632008249      -0.970462399646795     
 -0.972922349328217       0.475879525560420       0.212349098303563     
  0.516062543182756      -1.002537236613980E-002  0.408878874174392     
  0.448061010013704      -0.136660871118332      -0.288999680037067     
 -0.196387930942330       1.810115436433923E-002  0.695288036422812     
  0.145991482521287       0.538497167542695       0.756989635521213     
 -6.533824172096013E-002  0.552984161205911       0.288031600714773     
  0.113069864163839       1.051606864086260E-002  0.260032594421933     
 -7.317933349517305E-002 -0.387813213545654       0.293066436856237     
 -0.641908469847156       1.358243626592947E-002  6.038536921457869E-002
 -0.116036460966738       5.701753457900087E-003 -0.194386724140637     
  0.226938857321811       0.169694748238422       0.207477282296403     
  0.121528005458977       0.442107096766033      -2.848526972749018E-002
  3.881560719686249E-002  9.315903475223188E-002 -0.477438823300616     
  0.176354812596274       0.347365210531168      -6.645054768886020E-002
  0.347702361646280      -0.215881576676436       0.126836818213929     
 -0.574966014444909      -0.103609289441205      -0.556957658740468     
 -8.479480429540766E-002  0.350757253591558       0.346054835307873     
  0.429365664760903      -0.106453937201480      -5.944971092727606E-002
  0.363362423543949      -0.540886511251570        1.26115172974790     
  2.925384294916707E-003 -6.321845742572876E-002 -0.321508623531186     
 -9.499790434901493E-003 -0.417539379721194      -0.167052332628650     
 -0.185115115363762       0.197260014352837       0.124685860198081     
  0.197262665007506       2.871217138962213E-002 -0.527021252336634     
 -4.539371008608580E-002 -0.187976218025671       0.116901381036018     
 -0.157247458436617       0.353589984236720      -0.502286061203739     
  0.457221491944996       6.867088058150516E-004 -0.152403251929910     
 -0.192488180093742       8.865238460989079E-002  4.392624350023496E-002
 -0.178319233096618      -0.334775805372491       0.692171344155825     
 -0.870914404641421       0.509772187709736       0.691107242935911     
 -0.212654946271315      -0.466526585644269       8.315389426444428E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.83843914802624       -10.0227361745821       -1.39626462764231     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.30443652539998        4.90535500834351       0.212128567444771     
**************************************************
     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
--------------------------------------------------
  2.249102778075805E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01288678377515       9.033379050632714E-002  0.115380570076376     
  5.076648009869296E-002   7.96147684989882      -0.106305370229048     
 -4.151241395519983E-002 -4.521416864905189E-002   7.99028879761166     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.84678483324751       0.367496328005123       0.673594211987704     
   2.96943781263611       0.324414093402165       0.600494291303991     
   6.97863864990393        4.31403055978623       0.522922905264461     
   6.75505291819534        7.86692382736584        4.63513679287177     
   3.02062502647559        4.26644523585207       0.568078082894877     
   2.60356773457741        7.89158993164773        4.32717818057643     
   6.51249994985752        3.98319400801990        4.54519515838333     
   2.62082582717139        3.88378650763347        4.55873764651846     
  0.750590089920646        2.13249523513980        2.52519647302967     
   4.76464421052996        2.12967436395180        2.66101562508818     
  0.849153594957014        6.02842828595658        2.41540234277090     
   4.79157467689304        6.15746985026714        2.46006454635836     
  0.722085705265227        2.09178819994383        6.55787332398095     
   4.77770402550790        2.04678042107716        6.47944210953277     
  0.789328473902363        6.01172552634273        6.44536713940816     
   4.78902567310707        6.04412036269891        6.47204973313556     
  0.990869975477273        1.69063330485446       0.628545326473048     
  0.486048488301218       4.632032756747068E-002   2.86348471978282     
   6.80468597230695        2.43681054259915        2.21422474112490     
   4.43860143496739        2.41257122027573       0.423543698969236     
   4.92838880827861       0.234613681838711        2.15439397454611     
   2.73310965023827        1.76336982026543        2.86164072584039     
  0.389197708730948        6.30862691218030       0.400431727577157     
   1.13928271038180        4.09454183758826        2.07756483663207     
   6.79574533300141        5.86257434649553        2.86147382194717     
   5.11637946821553        5.75033744419985       0.613438326743070     
   4.42888222420576        4.01393269932214        2.81933082281180     
   2.76480764495665        6.40122973965764        2.15686887324799     
  0.452280817737097        2.66787396483731        4.33360740238126     
  0.435792750283442       7.989391910689617E-002   6.24765329446866     
   6.83342617293781        2.46860722235447        6.91867949026421     
   5.22431364404781        1.75937231221210        4.61935769103476     
   5.01164963325000       9.041536171513584E-002   7.00148331585673     
   2.62049436377328        1.87964721524062        6.10399872172010     
   1.20693339746707        5.79146126428738        4.61049715519969     
   1.00929773234325        4.05647868319754        6.89158851858620     
   6.71294090661285        5.80942754922604        6.16601242323670     
   4.59241380435969        6.61954821295566        4.32771940916737     
   4.63673265671713        4.02060796241296        5.96486314395868     
   2.92341862503789        6.37302469321340        6.79933214237820     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.604774992098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.519035884669980       9.443109359763527E-002  4.613284685415492E-003
 -0.166150100621153      -0.332869876971128      -0.489310437530349     
  0.574675462129904      -0.320455060821183       0.531902437143828     
  0.103910555088269      -0.293442745963405      -0.739569637660675     
 -0.727716918826097       0.167643337487538      -0.224737805832351     
 -9.479834679213921E-002  0.397433303766658       0.797956061209790     
  0.599111484325110       0.491879532349881      -0.696443107353282     
 -0.223966191531065      -0.246362019837971      -0.259350505033202     
 -0.169977441408678      -0.326494033528893      -0.697969647636987     
  2.350160995320612E-002 -0.542132570999282       -1.26418674305613     
  -1.12646851100824       0.253874586041327       0.129159876155092     
  0.627334235608298      -4.319890759210427E-002  0.686674664518433     
  0.211896331578381      -0.146741107326092      -0.422948059831999     
 -0.196574931226552       8.728147789917445E-002  0.783952175483663     
  4.926929685290488E-002  0.460974473130242        1.24098476957863     
  4.135143807531788E-002  0.617358266651824       3.158884716697301E-002
  0.212230628748545      -5.595445192845054E-003  3.833224653408075E-002
 -0.112975084428180      -0.321717549100797       0.472020378371896     
 -0.526682323692036       8.362588685586421E-002  0.139587616231861     
 -0.172353913194838      -4.860849236430717E-003 -0.221711006821670     
  0.277203655505159       0.113097584415968       0.106844653167237     
  0.238821961195142       0.313044095957595       8.805142867823446E-002
 -2.098785511135890E-002  8.459997884137234E-002 -0.688206819655417     
  0.134001939735674       0.581182594584687       4.821944044896102E-002
  0.181886645779716      -9.278883378395343E-002  9.314642982725463E-002
 -0.514977346003892      -0.178010272412752      -0.464010258091368     
 -4.973204283743438E-002  0.437026835715679       0.392385034813676     
  0.584698060813295      -8.368733058764660E-002 -0.119462360056111     
  0.491001374829964      -0.702211469839592       0.613400555696530     
  6.592626745003635E-003  1.674302290330070E-003 -0.196126753956403     
  6.742484578810896E-002 -0.415598634466268      -9.035957463683740E-002
 -0.162106513817627       4.134944554912871E-002  0.205489196527440     
  0.241599016069367       0.224240703063339      -0.446787657834645     
  0.196050512660043      -0.206048193963633       2.391064432729795E-002
  1.074453804098965E-002  0.157716748053836      -0.809532902429513     
  0.462193808196655       4.705449969137187E-002 -0.137155586669837     
 -0.177391088583199       0.127496752789263       6.518527743407292E-002
 -0.117642339982918      -0.478102729170635       0.432641340714938     
 -0.991305248969028       0.494586065599949       0.892048818977305     
 -0.288620349221045      -0.515623517615403       0.120549406553039     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.05173325341743       -9.96674083102917       -4.44408124354948     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.02822495420812        5.06023874815128        1.86990867314028     
**************************************************
     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
--------------------------------------------------
  2.249102778075805E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01789561746247       9.549948140676293E-002  9.967206479162810E-002
  5.076747027170862E-002   7.95717610377674      -0.111754880179899     
 -4.152638742093173E-002 -4.522938815993879E-002   7.99297840334886     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85451490630583       0.373247521796700       0.660341955781690     
   2.97551723454117       0.325161130325619       0.594248508967350     
   6.97924933917791        4.30784888730675       0.511721371955648     
   6.75573111237154        7.85720785880039        4.61588445080177     
   3.01929165948477        4.27891280176635       0.563616784775348     
   2.60360859364740        7.89270997429932        4.32044511902271     
   6.51100402221690        3.99368902212093        4.53158101632734     
   2.62446837670270        3.88153209018635        4.54745236656566     
  0.760439595893963        2.13481656496704        2.50979626140594     
   4.77051480658482        2.11541846894021        2.66676980811581     
  0.848394951288633        6.03655904941424        2.41314318914987     
   4.78815886838282        6.16066409091111        2.44796019882281     
  0.725788260239741        2.09761702344408        6.56601911768735     
   4.77815221374735        2.04346351017526        6.47080575383041     
  0.787011910837047        6.01893872458085        6.43401842417725     
   4.78468016483208        6.04053042674717        6.48255328105614     
  0.976265379689818        1.68633984683139       0.636293572242473     
  0.485606811750577       1.501944022219774E-002   2.84287517449615     
   6.79101593870114        2.41738410842564        2.19060525988782     
   4.44449989791290        2.41606006920280       0.406930073615645     
   4.92767957820317       0.243844002886703        2.16854479144693     
   2.72639384545658        1.78076691935580        2.84657370557783     
  0.398997077812400        6.31467809438469       0.401956982774387     
   1.14874841588877        4.09959237853906        2.05499000812372     
   6.81357999029117        5.82654030651432        2.85054460177497     
   5.10201731069907        5.76638580559506       0.586235867461042     
   4.41920586688812        4.00325570397244        2.80232075167482     
   2.76329441093604        6.40168859494945        2.16643073501428     
  0.459413539495100        2.67255351531768        4.38081187978798     
  0.435835387174041       7.807672911170879E-002   6.22481939218672     
   6.83038052669687        2.46259823325791        6.89570956251067     
   5.21337163650255        1.76882525870913        4.60418208342320     
   5.00928862860553       7.695537107776922E-002   6.97515498279662     
   2.60623734199251        1.88311254510910        6.12763644969267     
   1.18943647740391        5.81086556893888        4.60616857220852     
   1.00775589534156        4.06404310318794        6.89396705626360     
   6.70562164245721        5.80646444205935        6.16354226426139     
   4.58988187687876        6.62674986311886        4.34251096132652     
   4.62674871020924        4.03130607265307        5.93323040811824     
   2.92060688819111        6.37492399467649        6.79358940541560     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.593305342234     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.437840272115440       6.166611633165807E-002 -2.884129623397309E-002
 -0.186477930994576      -0.282461215153075      -0.495605361177495     
  0.590272938001889      -0.219294221616618       0.460497226581222     
  5.263712517745602E-002 -0.239203570275635      -0.695606170202829     
 -0.730341692464911       4.138492780981289E-002 -0.266403703517340     
 -0.116725323743000       0.394146755316708       0.821810241276238     
  0.679215382729704       0.363691439352625      -0.613945150869044     
 -0.351058908418779      -0.149730886138212      -0.223335425305895     
 -0.458315468725809      -0.233309963801164      -6.527705859501566E-002
 -9.982660364203247E-002 -0.214299340158211       -1.44511058472357     
  -1.11733892669687      -3.476358688201076E-002  3.279346457281791E-002
  0.663591403830793      -0.108033069305961       0.887754859677137     
  9.952649100521099E-004 -0.147849805582440      -0.579493974679747     
 -0.203533454047655       0.183824691264061       0.750907771425076     
  1.153090596728766E-002  0.366031004091707        1.45931609746885     
  8.573626460493412E-002  0.620881596560120      -0.244869599739334     
  0.270309546530757      -3.801822804039987E-002 -0.225107600891435     
 -0.163900631997788      -0.109217587580177       0.572050457287625     
 -0.298150800174409       0.155152914096498       0.218463883296867     
 -0.191987544772474      -5.682312119597231E-002 -0.196447205120356     
  0.323536347075745      -1.523901627016256E-002 -1.457629349134372E-002
  0.305987358162630       0.140663284335197       0.163856339254203     
 -9.092606790720674E-002  8.017890306495590E-002 -0.739663910582456     
  2.420395281333945E-002  0.701484030407481       0.171625860149611     
 -2.189007985016234E-002  5.273539647690467E-002  1.565519145580789E-002
 -0.380642685959760      -0.233956268818047      -0.254972863627956     
  3.954247924815775E-002  0.416844014218051       0.400935368865146     
  0.648503807367964      -3.656008444698822E-002 -0.178021679847080     
  0.491818494164537      -0.779856128818050      -4.628256821723514E-002
  1.920787476461842E-002  4.602617970653609E-002 -4.621232268500738E-002
  0.120897008977688      -0.355223467794963       4.027284674952093E-002
 -0.134113894639913      -5.742436668584719E-002  0.312565202051967     
  0.274344584272068       0.407884114420373      -0.279962521785941     
  0.425356393987479      -0.243190154780741      -3.984928316232113E-002
  0.130611823441269      -4.515372316699361E-003 -0.951578705992064     
  0.415583491504317       6.171062346583817E-002 -8.023867902615489E-002
 -0.128436494530783       0.129755560051851       7.584727513600710E-002
 -4.478306238384273E-002 -0.569863037503799       0.112283814982647     
 -0.951913250635489       0.404165854717468        1.01868470847017     
 -0.318561108404627      -0.492798988131133       0.163344485086836     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.23673109178699       -9.64971955191997       -7.69865145321275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.665823827763301        5.34613051391104        3.52360672900730     
**************************************************
     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
--------------------------------------------------
  2.249102778075805E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95946637965747       0.258339842919800      -8.405636843355940E-002
  4.961250604749291E-002   7.85803979816136      -9.102890429323413E-003
 -4.169819476060814E-002 -4.541651594347620E-002   8.02604779462729     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87489162386207       0.583434611178157       0.430227354671975     
   2.96049143604848       0.398723549763037       0.527429217911747     
   6.98073733075749        4.34897449680076       0.555903612014883     
   6.46388415631436        7.93448012699978        4.49573904421322     
   2.75471492712935        4.43476980001086       0.473009755309330     
   2.44790507968019       6.190767440562940E-002   4.59418565223516     
   6.50324950753375        4.00367627783882        4.52012110369632     
   2.58650584090214        3.93493233681384        4.46682045302094     
  0.749133668326330        2.06543879622081        2.62365423434334     
   4.68894194854364        2.21952745856670        2.53876782347385     
  0.798947573780620        5.99200855757144        2.58946490192018     
   4.70915866009367        6.19508882610064        2.50162483160693     
  0.680256388516606        2.07095205443222        6.58153786284922     
   4.67413694354207        2.21619291132330        6.56578322071743     
  0.652070702767063        5.97104503089228        6.52279795767052     
   4.73639919325118        6.05816633347437        6.58254485771271     
  0.972432122199498        1.81335194398863       0.479304349135531     
  0.317452655684664       3.452494228807802E-002   2.89809763527110     
   6.84127333812728        2.62403899771752        2.13934603479785     
   4.32326573253602        2.49543783003102       0.592295251018859     
   5.01279778982957       0.285865897812626        2.04882843475184     
   2.72862754835597        1.76631395534220        2.92821222157509     
  0.349149295819646        6.12346383457698       0.614544905922030     
   1.15855394342034        4.03671731073386        2.33250093800721     
   6.57514865918457        5.78366904254039        2.86406309425942     
   5.05655282754782        5.83303356548890       0.558344787296713     
   4.36450408154597        4.12942988883704        2.77498621896833     
   2.80445649741221        6.42850063380341        1.99657150384108     
  0.515366700967404        2.39653763686625        4.59317384393171     
  0.290545045724212       2.228476911950571E-002   6.30184935609686     
   6.71883436765343        2.61867957219332        6.81486968032494     
   5.12266846277682        1.96972956704126        4.54101567713690     
   4.95440456407821       0.336260207368077        6.83625095932860     
   2.62464750017802        1.92115654916033        6.23915068072512     
   1.11694286396773        5.85077827505032        4.61570364752760     
  0.960728813493803        4.07785015031330        6.84538651329061     
   6.62798890284017        5.84358329241124        6.21533562708103     
   4.43301749116026        6.60766039297712        4.43027396083468     
   4.53030340764914        4.08821438558908        5.96754815525243     
   2.77364798107074        6.27853903361231        6.87021478843159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.449992070273     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.129180313371769      -0.588225093055725       0.393309822185288     
  0.108398099332150       1.962478080622693E-002 -0.332369786571953     
 -0.584354056416045       0.621120667537293      -0.211528851820070     
  0.950275556120026      -0.483240767068943      -4.416865830256738E-002
  0.730240333841884      -0.426350760953926       0.430614841179992     
 -0.237056745039901       0.193263923939052       0.322451429381127     
 -9.836823849529182E-002  0.640082284860809      -0.112064515042756     
  0.255946872155106      -0.340296027670499       0.507529753033803     
  0.283271967404598      -0.519965309108020      -0.577964653833396     
  0.305931918616593       1.510471336694535E-002 -0.516124014587478     
 -0.897430753202813       0.330136963502863      -2.721117217187849E-002
  0.331453034470733      -0.954153354545892      -0.682765962897266     
  0.312927070806569       0.173105152715614      -0.474210589681159     
  8.199257075388347E-002  0.411291625176851      -0.428789366911886     
  0.139800110042682       3.880395147979133E-002  0.895875339203099     
 -0.180943458720138       0.341718038729012      -0.346900147834956     
  9.538266638132042E-002 -0.192096724772713       0.552197278787579     
  0.287479351205316       0.273359359182010      -9.442026550712086E-002
 -0.320116190007000      -0.410886471971507       0.435030188066820     
 -1.515022584656363E-002  0.143278764128155      -0.675959609848298     
  0.251148542286173       0.552154514022735       0.474199522802882     
  -1.12894814775249      -6.422688916296425E-002 -4.860217813926739E-002
  0.281089859510540       0.390954311026832      -0.228489847407017     
 -3.814664835891698E-002  0.588194089294870      -0.175459093695617     
  0.257066412612101       0.396615328227700       0.194990301596335     
 -0.317804895563549      -0.310717070008821      -0.332440152794646     
 -0.187647475574462       0.163845809815265       0.532995883599786     
  0.155892555969909      -0.174779250299750       0.821164373118373     
  3.027108394200239E-002 -0.155773404987660       0.366067338350994     
  0.112210235789902       4.228265176556940E-002  9.486636393971628E-003
  2.613620563864613E-002 -0.410543527287264       0.227676825872170     
 -0.339334938160687      -8.618967789420745E-002 -0.712472945233307     
  8.456159557980097E-003 -0.375763678196675       0.197351063279665     
  0.109047400140648      -0.366617994196543      -4.472039310166174E-002
  0.189000936379199      -0.319318103753295       -1.15118201139597     
  0.136248060267196       0.368694899791699       6.774719107040147E-003
 -7.155943594382506E-002  0.280740660409172      -0.267924753272752     
 -0.169449359535650      -0.272734324388961       0.173839318478404     
 -0.769610601614156       0.203931576616380       0.831620446140688     
  6.418490778038635E-002  0.255799560449049       0.116538845444326     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.2724121027758        28.2432864233715       -3.67319526192082     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.57420270130873        3.95547910707756        6.79146751119605     
**************************************************
     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
--------------------------------------------------
  2.249911836879171E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96000277935052       0.261092659009946      -8.879120917356453E-002
  4.958852704992925E-002   7.86412628914697       2.985155379645527E-003
 -4.170619335738650E-002 -4.542522779299773E-002   8.02758736055817     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87600083709934       0.581574309746475       0.426681911797833     
   2.96024145648435       0.406025442476748       0.529034092691363     
   6.98156586992249        4.36511407384822       0.557712496877687     
   6.46151448464059        7.95211127500266        4.50463113794356     
   2.75213231628273        4.43226263251743       0.477696807013809     
   2.43938251414483       6.202514872927747E-002   4.60116146779739     
   6.50517607653392        3.99889647326831        4.52989998517138     
   2.59047002638890        3.93990161327581        4.47652377713587     
  0.751258092394602        2.06331220434123        2.62784384927561     
   4.67248079068845        2.22606811168747        2.52769883116559     
  0.794820481433508        6.00589576652732        2.59100595635916     
   4.70839583042253        6.20420293436994        2.49568625888425     
  0.684337302090809        2.07966819686583        6.59044087953496     
   4.66114727361715        2.22371276955806        6.55829715378610     
  0.644534133566694        5.98950379256794        6.54031702540106     
   4.72933668059037        6.06937187351768        6.57745675935921     
  0.976733389212445        1.83619330436216       0.497673005160513     
  0.303093306785492       2.700124435053495E-002   2.90195180743169     
   6.83189072956099        2.63221685910932        2.14178607307438     
   4.32894516749895        2.48717732190695       0.583942733133526     
   5.00866135867918       0.297274222881794        2.05648426307810     
   2.71761272489050        1.79452999386946        2.91450044653308     
  0.340744394660598        6.13513406484140       0.633667597455722     
   1.14750216620220        4.02219982718323        2.32884425098323     
   6.59372432228123        5.77863175512039        2.82407279863702     
   5.06088061089527        5.83918490605484       0.574794758871202     
   4.37620148926618        4.16036699169705        2.79731036749399     
   2.82034004800707        6.44841663602123        2.01080520514045     
  0.519907032742664        2.36991839332257        4.64140053338805     
  0.288490641353867       2.519039369633102E-002   6.29652533742168     
   6.70536610589885        2.62668487954885        6.84634615827850     
   5.10221008876802        1.97033269260562        4.52621720727403     
   4.95610125558629       0.324895239910351        6.83344179302801     
   2.60340222125780        1.91102938588190        6.24206383707101     
   1.12313459207560        5.83088446421557        4.62102670943743     
  0.953789509384737        4.09372436692544        6.85516064875087     
   6.63502843854923        5.81941471816465        6.20868359134027     
   4.44894168679605        6.61940931484819        4.44167300409842     
   4.55599652180109        4.09597590185574        5.94733117744516     
   2.77852856565337        6.28042360796392        6.90215693564175     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.445775051317     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.194946270110203      -0.348602385220087       0.421720168990889     
  7.944693956864171E-002  1.642861679073705E-002 -0.373870684387166     
 -0.573433004425952       0.412110470577343      -9.953821479981141E-002
  0.884665843781965      -0.496680675503733      -0.103416776468877     
  0.631946604885302      -0.394543863240257       0.506735234285249     
 -0.194054141644455       0.204460722944891       0.204243584851318     
  3.374220761352557E-002  0.715400257943564      -0.329795222864099     
  0.171767230855294      -0.357423038021096       0.395019637911330     
  6.013017637025431E-003 -0.380608589097420      -0.507696995048141     
  0.538503291046508       0.194241571859345      -0.344106478824542     
 -0.864282589577973       5.394783113926762E-003  0.110416014969715     
  0.654033338606776      -0.969406177769711      -0.468971636674885     
  1.169890034532209E-002  0.147231324226775      -0.164139020771682     
  0.295666901376357       0.187296478706646      -0.358430409957239     
  0.197681209388438      -0.226283222274116       0.744228134946191     
  8.882091589012853E-002  0.248390450205125      -0.240300286057124     
  0.111725102002202      -0.326814622591360       0.253203922422919     
  0.384290979345578       0.417065343895690      -8.190828517573498E-002
 -0.209695908020526      -0.503524058694977       0.488924764397687     
 -0.142322058807510       0.269776484818719      -0.606452110513688     
  0.222672972446166       0.314301519055421       0.425162714934895     
  -1.06436743356912      -0.272284734668170       0.117806361441181     
  0.402237614412601       0.480118879574801      -0.353223789976278     
  5.889508592573768E-002  0.873089533903840      -8.743267311026687E-002
  5.617179485809144E-002  0.457156467158361       0.426630266788910     
 -0.423916731148038      -0.243409069786545      -0.495228881662821     
 -0.281840085623258       2.430581781306320E-002  0.369261214958748     
 -8.315038385727343E-002 -0.241270120740704       0.783155551024801     
 -5.257956451124825E-002 -7.561759288310597E-002 -7.804733478784853E-002
  9.688765188084364E-002 -3.329381297429079E-002  6.711039738050814E-002
  0.139135714430396      -0.522200241294983       3.056821312667742E-002
 -0.316253812269368      -9.181091736850593E-002 -0.598054860900967     
 -3.064553644972580E-002 -0.216833466395351       0.155002383108056     
  0.462204419393443      -0.310578789532171      -1.374842111714747E-002
  0.207376838390226      -9.527482322648290E-002  -1.08883055416854     
  0.254478911797586       0.371607559205137       6.305083498832177E-002
 -0.192776058904496       0.512298308846611      -0.163623981365449     
 -0.286999317644380      -0.239285008802868       3.325489154623767E-002
  -1.05187920896893       0.211195784068866       0.957622444322687     
 -3.273781158192385E-002  0.281273822689472      -2.136825812074527E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9173801415060        23.5088393682402       -5.60846080319995     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.64981844381169        3.94124874880565        7.64663405834936     
**************************************************
     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
--------------------------------------------------
  2.249911836879171E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96114059544821       0.264086313912698      -9.320647748963096E-002
  4.956459654439114E-002   7.87074892074335       1.571922749066202E-002
 -4.171918166504841E-002 -4.543937429707504E-002   8.03008734355973     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87722408190789       0.579325939660518       0.424528147365709     
   2.96047175826209       0.414056414732780       0.529833933143273     
   6.98205974286645        4.38251303784767       0.560874250417441     
   6.46030125020608        7.96948471827763        4.51413645379076     
   2.75073279028302        4.42952283875820       0.483835784853123     
   2.43053330762700       6.327062557539119E-002   4.60899314708181     
   6.50721247492250        3.99648393593770        4.54071387276067     
   2.59509980447246        3.94496887424571        4.48747438438701     
  0.753962638083810        2.05920572672620        2.62956038254592     
   4.65834906393579        2.23428029026889        2.51495530474011     
  0.786179001160395        6.02075270293428        2.59271167630286     
   4.70980750234953        6.21045912415649        2.48901615238708     
  0.688535179219916        2.08907435916127        6.59905826695680     
   4.64863227627534        2.23242466164774        6.55061311035548     
  0.637866176650495        6.00796525725325        6.56271537012965     
   4.72368635781146        6.08153004766336        6.57334040248505     
  0.982974876652362        1.85545824851589       0.519249184750246     
  0.291792438501008       2.653246801207486E-002   2.90568616124297     
   6.81955430290760        2.63597196080419        2.15140488879880     
   4.33238941960144        2.48570820220896       0.568947243389438     
   5.00925147998916       0.313820655342842        2.07122771334538     
   2.69661931275551        1.81978167959704        2.90376776206156     
  0.340523789357325        6.15393236621362       0.649663856491959     
   1.13575967345505        4.02006898045484        2.32672554534758     
   6.61859640028135        5.78063517232073        2.79429219719440     
   5.06006910613841        5.84183783341808       0.584555203544167     
   4.38563891839178        4.19097919254952        2.82684228827669     
   2.83665853956036        6.46697078556719        2.03544766473913     
  0.526073657121471        2.34439051631402        4.68874880077109     
  0.287306950856386       2.946042236950673E-002   6.29335413663476     
   6.69538949991557        2.62606918482094        6.88075656823510     
   5.07709110116097        1.96859839515198        4.50122572039000     
   4.95771060043058       0.311070765612258        6.83380321416161     
   2.58720866226543        1.89909174324419        6.24822175808255     
   1.13292825106468        5.81084020274608        4.61117931929831     
  0.949844406669578        4.11202289662656        6.86734435421596     
   6.64255443043926        5.80131759106563        6.19915466004994     
   4.46083116091070        6.62825149936168        4.45476313156026     
   4.56824330087636        4.10988150309472        5.94451616433844     
   2.78549948462821        6.28817162701820        6.93538070074591     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.449755276299     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.276826232298302      -0.115734245924828       0.449051492308732     
  5.812145604326204E-002 -3.709852541258168E-002 -0.380354557085635     
 -0.547106983054233       0.196786317220029       2.620520398555935E-003
  0.779585534701051      -0.493761015068214      -0.161606276045416     
  0.567676086545772      -0.327947564732564       0.558787664728874     
 -0.114917603404380       0.153007687130733       7.581745843775796E-002
  0.112586543096858       0.737061451832988      -0.517570399353891     
  9.758268913743794E-002 -0.351375417614210       0.285036321287265     
 -0.309880815266474      -0.175418903878078      -0.438885538104592     
  0.694195639411625       0.334859668460391      -0.186918411308793     
 -0.749172810001596      -0.229652075095682       0.257122868618479     
  0.897532762279598      -0.893459379930335      -0.180904974060426     
 -0.218340536105428       8.678170985496007E-002  0.238329964786418     
  0.464359006601479      -3.787420638651844E-002 -0.272338130261004     
  0.294181100674907      -0.427916536635635       0.461873684691011     
  0.285042971179494       0.188781786885774      -0.178925669315529     
  0.108638298750668      -0.422175939478347      -4.772809728775797E-002
  0.456377073982460       0.466808236703331      -7.220048299965787E-002
 -6.144860694104414E-002 -0.497616710438168       0.466644149496483     
 -0.243289882818417       0.347016450762394      -0.397890888831668     
  0.174922334987122       1.063179201044812E-002  0.299667052349418     
 -0.838472442519736      -0.417007969461941       0.219250009003300     
  0.456642641091476       0.502496372180331      -0.422099551725964     
  0.122072152477025       0.983173417782622      -3.726978577555206E-002
 -0.175835576560648       0.478591575913133       0.582200792267216     
 -0.463673997784302      -0.182094544072037      -0.496689799270842     
 -0.316320788356260      -9.656783709001163E-002  0.171833257750486     
 -0.306496223352824      -0.260916433452581       0.661724898144476     
 -0.184498638381999       5.470428385830903E-002 -0.564461239422892     
  8.811936373853757E-002 -0.127623558753230       0.113422363138151     
  0.180813388754846      -0.549208652277400      -0.179021153066670     
 -0.274653221255447      -1.851306338544350E-002 -0.378472089720923     
 -5.582799901762883E-002 -9.203816753249011E-002  0.100784071859423     
  0.772566686658054      -0.250197223451273       2.096237008208040E-002
  0.165307239341102       0.149146828761550      -0.835218801329028     
  0.329678092006520       0.314301519689096       0.113483934687571     
 -0.237116531730622       0.693218960679448      -5.112880448599776E-002
 -0.350309033656224      -0.185015620228886      -0.131340446468885     
  -1.18781489892145       0.180442618266582       0.991932118778113     
 -0.198967238914199       0.294171046288552      -0.152886953608947     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.1729373725183        18.1007478703337       -7.03418372257249     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.67452654959075        3.28956012441720        8.86419918779610     
**************************************************
     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
--------------------------------------------------
  2.249911836879171E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96175367424082       0.266723865646330      -9.844430886337142E-002
  4.954018837979527E-002   7.87671967624236       2.774896553410671E-002
 -4.173098236585931E-002 -4.545222729273536E-002   8.03235873658408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87673460400164       0.577225308054315       0.422327602449469     
   2.96134365692850       0.421513136840202       0.529117834524421     
   6.98159121996762        4.40030047561733       0.562661314521995     
   6.45940317025788        7.98459076443928        4.52177772388247     
   2.75054370507037        4.42619128731516       0.490576464595589     
   2.42125688361021       6.520320831525971E-002   4.61644592935702     
   6.50872493802367        3.99509935395141        4.54989816535603     
   2.59934233358478        3.94895965314763        4.49838918312862     
  0.755536824763922        2.05287814302417        2.62931179895522     
   4.64840119951073        2.24325918571180        2.50104606521318     
  0.773735222622056        6.03594397333816        2.59453141590270     
   4.71360369245015        6.21240115983318        2.48060865836924     
  0.691566943278583        2.09784330627693        6.60775174900902     
   4.63788302505614        2.24041439646838        6.54250857555723     
  0.633310750871512        6.02446347824686        6.58732779267067     
   4.71849628743853        6.09220728446194        6.56579710224939     
  0.989211437565658        1.86721432777984       0.537826945772551     
  0.284671100970158       3.367164788555201E-002   2.90838571942869     
   6.80408197562695        2.63155412033757        2.16624784577195     
   4.33199526627684        2.49045665610713       0.547835843746291     
   5.01355469399392       0.333498687826287        2.08796941420444     
   2.66780786534023        1.83847067620899        2.89626205287306     
  0.348593492800052        6.17701975381833       0.659665730740316     
   1.12589981137012        4.03109345892664        2.32345178594609     
   6.64213506039722        5.78758325039402        2.77315968641341     
   5.05220370858422        5.84058923229356       0.581952977823451     
   4.38907510104487        4.21942652952232        2.85845542356179     
   2.84924200109526        6.48216356341686        2.06747291576992     
  0.530001463499284        2.32025622150017        4.72743598992078     
  0.287418019514959       3.553972877155870E-002   6.29011142695082     
   6.68809903874847        2.61872135634022        6.91347969550966     
   5.04780596337338        1.96748045917826        4.46946957575838     
   4.96119298942642       0.295667230362404        6.83335177943741     
   2.58286440086003        1.88532862262719        6.25689081873772     
   1.14389989837399        5.79457258725612        4.58951265147341     
  0.948163145201756        4.13063053578671        6.87888868450087     
   6.64838670710203        5.79107890048495        6.18433790401436     
   4.46916849483571        6.63291534444756        4.46459113406123     
   4.56567182520007        4.12512198732107        5.95595802724677     
   2.79086287421402        6.29983471939393        6.96280947217322     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.468736194329     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.360035975673908       8.820166994448650E-002  0.484572028241042     
  5.516429258352665E-002 -0.130862208014463      -0.337786149042366     
 -0.521918744393649      -1.625259190227080E-002  0.110951933813767     
  0.635079291463884      -0.466275386684836      -0.234070032291447     
  0.534822065397100      -0.232205940365065       0.598566309656081     
 -1.305332656195163E-002  6.767963844258666E-002 -6.811613497729074E-002
  0.107491144488100       0.730843063193569      -0.661994872827073     
  3.854347319245954E-002 -0.324199611591909       0.150845269763763     
 -0.635650690358690       8.134527286227998E-002 -0.394585721506771     
  0.745279757832627       0.441470216920851      -7.277366232294430E-002
 -0.553779285926971      -0.381979900404568       0.368214915057881     
  0.975214229358730      -0.730747548422349       0.132301240055363     
 -0.311053748301076       2.288535279661321E-003  0.603557306234030     
  0.585649631160555      -0.239993502573223      -0.193227217367292     
  0.388373850162842      -0.526764739954657       0.138812293147252     
  0.395016794241272       0.173201378441066      -0.127541325127040     
  8.969321124597572E-002 -0.454235577927580      -0.290776972632057     
  0.489731365009649       0.415290350144725      -6.244261177951654E-002
  0.106128731322421      -0.370552132843533       0.363826900058619     
 -0.310466013885870       0.373394271461718      -9.353388603875744E-002
  0.125594647181507      -0.253756334692057       0.114637385510850     
 -0.474359756488068      -0.489752858806510       0.260991705125281     
  0.430927372940484       0.471253860567610      -0.424319240127124     
  0.127809089944898       0.899817713766321      -1.738482861387236E-002
 -0.368181532293088       0.451568058423707       0.638737588286530     
 -0.422080769213266      -0.150957118521607      -0.422374556566658     
 -0.291796579276329      -0.280414601303517      -2.291367509672960E-002
 -0.458372586753929      -0.226896332018215       0.476398121705365     
 -0.309873792692909       0.210414544988157      -0.958869328960588     
  8.618316306561793E-002 -0.219907817844586       0.156363909891846     
  0.173918812861849      -0.499461971150078      -0.377298222627538     
 -0.202440463504796       7.076879009705546E-002 -8.862088163144678E-002
 -6.942505526445972E-002  1.098238313399970E-002  4.553676151449185E-002
  0.892172395524237      -0.176087497284875       5.180764068832070E-002
  7.928391056903149E-002  0.363295966537202      -0.507702540483349     
  0.352328448183165       0.178227761680212       0.142086194418711     
 -0.238418809778511       0.801734280187980       6.447959590985369E-002
 -0.365244408368439      -0.114693172019694      -0.199886179449585     
  -1.16301390401415       0.132678213644588       0.926694052359851     
 -0.348158841302055       0.293612288243474      -0.266919264425800     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.6901503527815        13.2512211330971       -7.70751323844522     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.85936040552273        2.53771800139566        10.0420241569767     
**************************************************
     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
--------------------------------------------------
  2.249911836879171E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00204009002452      -9.532651743581418E-002  0.221879679252642     
  5.040642646950023E-002   7.91843782366736      -8.913763905283451E-002
 -4.137195054500301E-002 -4.506117980227327E-002   7.96325247015284     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75297482189769       0.370678118326014       0.585958101444322     
   2.81103079871747       0.374193542600625       0.672362366620663     
   6.80245366623602        4.29144892187150       0.722030859994700     
   6.49669622149445      -7.230505175882465E-002   4.61541839914906     
   2.84847492860342        4.46114157079437       0.485066006712914     
   2.38213119457932       0.237659420371127        4.66596479191250     
   6.54533602672972        4.00030675165254        4.64724383955079     
   2.58962150608273        4.07812792227030        4.51628466122970     
  0.705691620586558        2.25757607795599        2.52390684822303     
   4.70538142145467        2.19542846887016        2.65049976486978     
  0.745771355168502        6.19174113918565        2.41543218295187     
   4.66378832562965        6.18920618811540        2.54042227469285     
  0.656234794844917        2.24672825410463        6.51609710476244     
   4.57486165053604        2.24183047064534        6.61263614283108     
  0.669953302908430        6.16797223034117        6.44882922436003     
   4.65526423693636        6.18233602466800        6.43024799563493     
  0.951869359885904        1.80473888591213       0.611868307002217     
  0.527522821607303       0.117742625671485        3.06075180636707     
   6.64217811775863        2.60478685272355        2.49314018026139     
   4.39373160499789        2.44326278229051       0.600603242848967     
   4.91926464712165       0.298660268220418        2.25600248945025     
   2.75776093370492        1.93970542991663        2.96428827461420     
  0.153217565117663        6.51571293538103       0.369399473412569     
  0.981256116496733        4.30323945304310        2.16758127986050     
   6.67792898574345        5.86722041229433        2.94184311501091     
   4.94363771898794        5.77089648637757       0.586076421836604     
   4.34563765838430        4.13793475931239        2.83807833962879     
   2.74141326443775        6.46070931222625        2.07628881194224     
  0.402292535926108        2.62421786663660        4.39566369667886     
  0.307086439093634       0.302544306306330        6.21532993164183     
   6.62103067857780        2.43630619849289        7.01165625312116     
   5.05247322371673        1.89609893663116        4.70340553772922     
   5.02524504921658       0.151761961871299        6.91855238186995     
   2.55568632079505        2.14231122031921        6.12186417105895     
   1.05489369312632        5.87912380471604        4.59949023755234     
  0.904779010969611        4.11822510766583        6.93535140744359     
   6.74080671506970        5.80683884551054        6.11530467013336     
   4.32343028656623        6.53640322234531        4.46226402751863     
   4.46644936211784        4.25106037412885        6.17121223185153     
   2.58726493809297        6.44324510608381        6.92386087386732     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.434239172886     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.211046078507208       0.438881568658822       0.138903799610347     
  0.440910117082953       0.163240236950737       5.961926613984897E-002
  0.212501354614948      -0.250173737145782      -0.134758640495515     
  0.419442244301806       0.469431890508021       0.476582536054110     
 -0.180516201557115      -0.626573971201177       0.459546962412467     
  0.103035087162276      -0.532578053414583      -0.530512053748226     
 -1.590149340401144E-002 -0.195969206900530      -0.322924193101164     
 -1.517456563981659E-002 -3.750652103206488E-002 -0.342428797969362     
 -0.280357567603769      -2.350856292902764E-002 -3.717281627399925E-002
 -0.393677186251460       0.492593861510286      -3.561418635183096E-002
 -0.409637893026691       5.956413977302336E-002  0.667076024400542     
  0.358742407306680      -0.394811261544461      -0.141807484667401     
  -1.35144832858473       0.255601002089560       0.105492349937231     
   1.19668563696337      -0.596518390437316      -0.296212549281603     
 -0.752749177258343      -0.103266237664079       0.159116189903636     
  0.442048183845961      -0.304293041889842       0.940193828263104     
 -0.201237966810483       1.865071910931624E-002  0.481828849407798     
 -0.206633811355929       0.767778029513211      -0.571514682279351     
  0.282388808123212      -0.624421955925847      -0.589996267890525     
 -0.633354924785140       0.233503655290872      -0.527414188411804     
  0.356606265251094      -6.262599098030287E-002  0.167266922374810     
 -0.476131063907324      -0.110645302867575      -0.209069005309285     
  0.553008918932488      -0.424275908327357      -7.869800399172062E-002
  0.227701098728080      -0.128090191883865      -0.340923180969700     
 -0.103651555720839       6.779616713028830E-002  6.786678278363276E-002
  1.368426472467597E-002  0.383644108597063       0.151989826222904     
  0.101630528680097      -0.143300078092000       0.284678273547522     
 -0.568518570922820      -0.110597201030955       0.129428427175686     
  0.520957148992342      -0.136781938415144       0.310889731134512     
  0.287095058641470       0.401203071184970      -0.380301750887391     
  0.624455992096302       0.135509490861622       5.191869937916218E-002
 -0.251535865770011       0.176695203368046      -1.456758717227246E-002
 -0.920481533901624      -0.265284860790859      -0.349277160527072     
  0.867345147367776      -0.589954033599501       0.433438144110335     
  0.525572469641525       7.691482786205264E-002 -0.329755139161778     
 -4.171241787998877E-003  0.423821489047892      -0.129868598268073     
 -0.466353032450272       0.633457177351245       0.551183768342650     
  3.041465552678254E-002  0.137149988851350      -0.179644882892113     
 -0.615501458456549       0.133342457599869       0.140400009640207     
  0.503427104068998       0.110481621700867      -0.229227044839585     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.6151431908113        15.5542059174581       0.728244201565088     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.51364354235088        1.57043955869220       -10.6037577431739     
**************************************************
     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
--------------------------------------------------
  2.249911836879171E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00511880989505      -9.678977932289606E-002  0.222995888611119     
  5.040267170797155E-002   7.91853802176993      -8.828743415233439E-002
 -4.141268537739494E-002 -4.510554705068133E-002   7.97109309043461     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75154858444072       0.377946267831866       0.591099606711022     
   2.80955111835633       0.381069063937069       0.681966003703958     
   6.80860410428578        4.28915214848066       0.716626794547850     
   6.51066728561973      -7.113266358205504E-002   4.61761268076442     
   2.84625579248932        4.45455473002031       0.479489184758072     
   2.37053066193093       0.235820406929878        4.66821001121412     
   6.55274874033075        4.00177657778196        4.65326373913402     
   2.58782541308198        4.06825164227270        4.52280793401012     
  0.695687742318806        2.27367828739887        2.52880500383713     
   4.71340689288725        2.20279056995568        2.65052329577207     
  0.761459985574995        6.21000074318204        2.40838161653162     
   4.68311278947102        6.20107946326364        2.55757226503390     
  0.646139537300636        2.23632012134962        6.52210067177137     
   4.57920175404382        2.23133712849654        6.62132139301598     
  0.665691802621863        6.16720414248526        6.45702571954877     
   4.66169680206874        6.17985627471523        6.41230809031911     
  0.925720811435521        1.82785967579858       0.612053212749063     
  0.547828675072424       0.117267706768855        3.05596294105329     
   6.66577709858379        2.59725670810928        2.47090739156973     
   4.39112419363849        2.44521616856336       0.599363764410106     
   4.91397107222625       0.309167711733984        2.27380846971499     
   2.74028714469965        1.93914612593869        2.96546691793797     
  0.144613402786443        6.51706585332648       0.393033319089470     
  0.983522707152203        4.28950953111647        2.16496587469091     
   6.67486057963036        5.86740811256709        2.94824785155423     
   4.96027119035341        5.77865011651588       0.576577633075989     
   4.36509050094143        4.15728860253954        2.82167452212496     
   2.72939865232839        6.47054971530893        2.07921913451286     
  0.414940475965602        2.64600367134620        4.41577724542834     
  0.302963032433091       0.305372855547420        6.21221091503443     
   6.64462858694390        2.41978067281047        7.02172589938905     
   5.07138244941211        1.90431915949386        4.70603234281741     
   5.00994828273138       0.164616907400950        6.92275477499985     
   2.54102867892335        2.16141318232728        6.13483347976703     
   1.05231528915017        5.88413294951768        4.59093570273059     
  0.913092662046595        4.14887587631642        6.96374700939178     
   6.75068601619161        5.84443483248304        6.13311903886198     
   4.32652531514255        6.52239080943684        4.46650040555102     
   4.47333355264855        4.25278238967999        6.17368737663607     
   2.59158106456135        6.45899734006302        6.93793092506491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.454429038175     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.266044023705037       0.346705921430558       0.108526368182480     
  0.369013327194842       0.179859354189795       3.658804164188102E-002
  0.201995087718751      -0.160136371525109      -2.907686882778182E-002
  0.374300469487879       0.502363807703916       0.474194479684578     
 -5.072795744493450E-002 -0.458705417476208       0.556883938609434     
  0.233436947279081      -0.468000791834657      -0.479842352402769     
 -1.609238334811394E-002 -9.189263601355861E-002 -0.359651792724467     
  1.728796102805718E-002  6.001781534816489E-002 -0.464510828655516     
 -0.153560143302863      -7.569343323856613E-002 -0.104586732310521     
 -0.496650287512065       0.559206402969806      -3.279884778994833E-002
 -0.556057133494679      -0.475080889243836       0.647027680756968     
  8.221436913545839E-002 -0.549469321885516      -0.553736514506531     
  -1.19257466013180       0.692787346961349       0.208183735849913     
   1.16885158474455      -0.505009594899032      -0.368194794223174     
 -0.563867178208823      -8.809965688369361E-003  0.216519441074382     
  0.341507680827448      -0.110544965232734        1.34486817005395     
 -2.942088045838517E-002 -0.145485167158371       0.501347403701000     
 -0.378337803695652       0.951647393855650      -0.465627898031277     
  0.211036478228153      -0.614970059304284      -0.375490973769293     
 -0.591528542665563       0.196513788544345      -0.602128003889940     
  0.403954982880160      -0.159640176063548       0.115251642138939     
 -0.379211602572870      -2.991623778838455E-002 -0.172211641930851     
  0.588277444657683      -0.318633590808351      -0.294226091970576     
  0.241684221183050       0.277722568745574      -0.280786131074572     
  5.157270870558909E-002  0.127521447783658       0.154226155139193     
 -8.121202146080908E-002  0.439195803493461       0.201300571035012     
  2.155427073459510E-002 -0.348364671803642       0.405070431248606     
 -0.245364590379465      -0.141052511744937       0.138360389421802     
  0.384314904137742      -0.190038761338213       0.136542518789954     
  0.327351980265441       0.254326947521620      -0.351836744925741     
  0.510063990872509       0.207126424930580       3.344855671245164E-002
 -0.269939162439029       0.193436632033257       6.226040395117415E-002
 -0.862187195662796      -0.296667259038752      -0.372367385949828     
  0.935564346799942      -0.705247527187709       0.379469198325002     
  0.499701848348474       5.593539297732555E-002 -0.140527043740746     
 -0.162079113708379       0.140849058135853      -0.329732692153703     
 -0.527311005398204       0.360472593099010       0.369989654606255     
  1.828881060281863E-002  0.246649295300695      -0.112801879892353     
 -0.537449194023062      -2.044222175275594E-002  0.116801989506287     
  0.367542795480953       6.358509997280772E-002 -0.317553553440227     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8335327059582        10.0435114375429       -3.82914565755416     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.37218285080678       0.119372271809375       -9.80944432950932     
**************************************************
     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
--------------------------------------------------
  2.209229852305368E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83974611400189       0.235124167990895      -4.597400096860724E-002
  5.016703228228125E-002   8.05467747374455       0.123810703602789     
 -4.194788137819788E-002 -4.568846767449769E-002   8.07410735052626     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.60221107815387       0.899601617678552       0.394580554230313     
   2.87130689656064       0.897032595081190       0.427261541430875     
   6.71665770691281        4.87472899061278       0.394522850150183     
   6.38539681812799       0.403347768984299        4.25741159887235     
   2.71224511062637        4.95632288773611       0.422049313386987     
   2.36529067615516       0.455868719079881        4.47618902815111     
   6.40049818447536        4.56885148688837        4.54363537158650     
   2.48671257379270        4.44593141728126        4.50173093872621     
  0.706683079643903        2.51153758629165        2.42795971223508     
   4.62380938800006        2.71996735210975        2.39189495602066     
  0.704010352429281        6.53625784417461        2.46039237622230     
   4.59347394292596        6.69074436397316        2.41281908581202     
  0.545104919484797        2.54932786887205        6.49159986827184     
   4.52986628508409        2.69923553177598        6.46293390600301     
  0.648367514464755        6.58975122801964        6.54467520692792     
   4.55645185208469        6.71474171621063        6.52027164000830     
  0.786442318616081        2.08199499055402       0.401164405661054     
  0.362859164237290       0.382847651897335        2.73246315976082     
   6.65879336961808        2.97094960109203        2.04335037969499     
   4.10529553240744        3.02265418752332       0.510747965633753     
   4.85183616260546       0.574424659511002        2.00685513435536     
   2.58040734642559        2.47089159409279        2.89001054807899     
  0.233565284903647        6.80486228980999       0.575818488571412     
  0.898882962801699        4.69599658111881        2.08323437364687     
   6.53277697870560        6.47404556819614        2.79329084495062     
   4.82922632833210        6.27391085988792       0.332961755030482     
   4.31131283120714        4.79916432427968        2.82789355313993     
   2.71379058402045        7.08578581749642        2.16146171330310     
  0.472688366268592        2.91941415412009        4.47517877945007     
  0.359245411036491       0.406384580232095        6.01872796911161     
   6.45521476899629        3.18489888724391        6.74354628151581     
   4.90401981724519        2.47949543882495        4.35272057119958     
   4.72660669119372       0.842385636318745        6.85877062536077     
   2.49178652349888        2.31790435250625        6.28579621451599     
   1.07613283020693        6.35181032226971        4.48558117752039     
  0.864583720876256        4.68595726779450        6.91284443166785     
   6.45602129266359        6.29847506718172        6.08455486221364     
   4.24434407532585        7.16047765656765        4.71677717711860     
   4.12135862086011        4.60680407387838        6.18104862655688     
   2.64820715987632        6.99040325402412        6.89822001101779     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.351231105262     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.655148441693552      -4.651224885421873E-002 -5.730230946967376E-003
 -0.631903159406864      -0.740508073955682      -0.537031965011465     
  0.281929274702548       0.254902219647969       0.449001887025376     
 -9.141259260804432E-002  0.117893442825839       0.312560604923618     
  0.271621527403260       8.594803326581875E-002 -5.320862515288301E-002
 -0.294108517503427       0.465591208166371       6.230371766517846E-002
 -0.572298910778304       4.143022495511633E-002 -0.940960688798122     
  0.217627909212527      -0.291683089832207      -0.220512810858117     
 -0.414846414492706       0.442913472454519       0.221056169951414     
 -0.489170439899220       0.470335226595611       0.918653780255713     
 -0.201990128224661       0.957436617898694       0.657616649070786     
  0.176989706352820      -8.775261700981117E-002  0.555856082222187     
  0.870058494052384      -0.280169033708960       8.289213280285072E-002
 -0.929187487548827       0.470458277397349      -0.146973888398229     
 -9.538127367435877E-002 -0.200875582087909       5.005317117931533E-002
 -0.222056398910589      -0.298319475290289       0.406007229176095     
  0.195833230742618       0.371059635429240       3.781546089709902E-002
 -0.133139146719766       0.411589047536598       0.117943059489024     
 -0.875859407164212      -5.328774505122285E-002 -1.035622310604110E-003
  0.635872791170377      -0.211331640784104       0.190020129238958     
  0.259173906650786       0.703123062326360       0.170060858678035     
  0.168685099574292      -0.682811486020521      -0.632974924379886     
  1.822347995217707E-003  0.186092037261380      -0.738315949858729     
  0.440504054436672      -0.581125965706291       2.226709047389639E-002
 -0.337281296446619      -0.121938502199120       0.441246591140829     
  0.162719772406679       0.318327482561110       4.014657549742288E-003
  2.225980702330886E-002 -0.219616269106517      -3.467813802732885E-002
 -0.506234739876677      -0.563204017665872      -0.167641396524813     
 -0.398187741507623      -1.345459089387429E-002  0.112158241765770     
 -0.838396781174587       0.103102168637080       8.840244083654916E-002
  0.334370309490012      -0.628512715914241      -0.165664454067971     
  0.437880739593399      -0.277988482097918      -6.571654483708532E-002
  0.784165824781527      -0.484221190592411       8.706194114952227E-002
  0.236456814984343      -5.896942636110124E-002 -0.371160898043561     
 -0.188689389435852      -0.234710234836853      -0.300981032875513     
  0.150748688690817      -6.603959598068759E-002 -0.232568338228749     
  0.256750803006857        1.04617217850029       0.418742349653718     
  0.753920263340657      -3.839374680134741E-003  -1.03796238743416     
  0.372302220568939      -0.413314667920236      -5.223888986551797E-002
 -0.447636637775500       4.524426234706745E-002  0.352442783351673     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2618019524546       -3.63121107227143       -18.2017678819841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.1104939322380       0.959693840080707        3.10905987052829     
**************************************************
     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
--------------------------------------------------
  2.209229852305368E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83642335817632       0.239025137298748      -4.553007472446879E-002
  5.015845556902668E-002   8.05513622223381       0.126033778761344     
 -4.193497246970727E-002 -4.567440764979535E-002   8.07162265023860     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.59383528238213       0.908589079133988       0.393145033991645     
   2.86823778497057       0.885334823124524       0.431891973882346     
   6.71279998546379        4.87848338159683       0.392369841413597     
   6.37162228686156       0.402510925005900        4.25602286431170     
   2.71043977940332        4.95897729168516       0.419344550953133     
   2.36482085436634       0.448433571908298        4.47254779238908     
   6.40303203158092        4.58078655464300        4.54281397076987     
   2.48617204660698        4.45585644821882        4.49747874291721     
  0.700739906467125        2.51919497353800        2.43833909144146     
   4.63309695312460        2.72606949502397        2.39669440248112     
  0.702613790567695        6.53896877346473        2.46323161089518     
   4.59513140726820        6.69189875732549        2.40576297724568     
  0.546204713586232        2.55115931835427        6.50101342602840     
   4.51603179422716        2.70372151575299        6.44569692422518     
  0.641660571296246        6.59394816953480        6.52369583350738     
   4.56862999075644        6.70950846888853        6.50554913501960     
  0.769369055114459        2.09496613229269       0.408635694884674     
  0.357482857622620       0.383589348178867        2.72768558057527     
   6.63766125135955        2.95504240606568        2.02644968532460     
   4.10189586110404        3.04936911447912       0.531276402724536     
   4.87089032303008       0.603971561725296        1.99867678278364     
   2.57978585579813        2.50099631804672        2.86857259615300     
  0.238211421768283        6.81990045047151       0.555041048334278     
  0.937294009676998        4.70858534422123        2.08238669307772     
   6.51620583556225        6.45351029522443        2.79687071740526     
   4.83967718764379        6.28171832029859       0.323551813529005     
   4.33280209400322        4.82069534963065        2.80359948876068     
   2.69399804412055        7.09774977470426        2.16040181247995     
  0.453906333367007        2.92849635149364        4.47501228211992     
  0.374549199699307       0.418908071592536        6.02250940211170     
   6.47609837021056        3.18189551170828        6.72956081037000     
   4.89901394189738        2.48642858522399        4.34192354897347     
   4.72088574723012       0.845487599944430        6.84595882322784     
   2.52232512446876        2.32265523814221        6.29136296334826     
   1.08525010218534        6.33798106053408        4.48325922953226     
  0.847690796443140        4.67453745608782        6.92896962752260     
   6.46633325799313        6.31437968179804        6.08613310917203     
   4.26923236349510        7.17396544034642        4.72771215831083     
   4.12012619448044        4.62099866217507        6.14763250005502     
   2.63665382485785        7.02145208066277        6.91571815796736     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.378990810263     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.760329962097670      -6.121327063818703E-002 -0.139230700472212     
 -0.658111249882874      -0.481622624326621      -0.596571739021135     
  0.356433496409255       0.228091607911867       0.474831659614920     
  1.019400468432650E-002  0.285579761698380       0.288241101364517     
  0.242316911378271       0.126982053891664      -1.046192665239419E-002
 -0.287379630606031       0.596596475385042       8.697379238301570E-002
 -0.652039527783056      -1.744921155781173E-002 -0.939075435552447     
  0.228684017051130      -0.481289877099026      -0.404508406770076     
 -0.453800107079187       0.399272908469680       3.946696285669519E-002
 -0.695273253347324       0.565071102114629       0.747300102169055     
 -0.253325671638660       0.996754885815429       0.360219744406154     
  8.614757398214427E-002  0.158502720093108       0.447222063936783     
   1.06741284046115      -0.278319910116618      -1.763198568390777E-002
 -0.611400193272711       0.411788210556432       4.459218833229062E-003
  2.666934671053186E-002 -0.253024377852228       0.437972095387982     
 -0.469877337067583      -0.171926423817344       0.878347300374618     
  0.383722904406552       0.324945181584740       3.102024038177295E-002
 -0.151612180354666       0.352252182044890       0.238694096516294     
 -0.635517764455442       0.118319196270733       0.117315961923084     
  0.711380943652232      -0.374917267418477       4.302469406454775E-002
  2.176490161599631E-002  0.322831194491857       0.319574010950569     
  0.186837667184979      -0.824956724179695      -0.418078759989794     
 -5.277146216396789E-002  7.749583412174924E-002 -0.511395598342574     
  0.182289003438088      -0.608999409121861       5.841757089035111E-002
 -0.104195204574819       2.235366920135281E-002  0.409705406676093     
  8.173891929701721E-002  0.353436146984918      -3.292051424647544E-002
 -0.148222002079218      -0.426106734035345       0.143393511621831     
 -8.880038104634606E-002 -0.551720846659378      -6.829047882612681E-002
 -0.178032020950198      -7.173318413870480E-002  8.249150618445787E-002
 -0.874991095525309       3.743256806702841E-002 -9.490997814657112E-002
 -0.152375879634477      -0.577549316687296      -0.119355525296224     
  0.470743057942941      -0.298213996101423      -0.110147234639862     
  0.805407095642601      -0.440425880114739       0.113651663561530     
 -0.166152530241724      -3.178056929594672E-002 -0.435777258442989     
 -0.251214297181884      -6.727349190655574E-002 -0.181778566231609     
  0.239268297267591       0.104437949618534      -0.396346906926201     
  0.247375287175658       0.993171394930906       0.316973218797292     
  0.519292180970626       5.430230913854640E-002  -1.34071336710852     
  0.472084935139718      -0.374742050040625       8.688433154615942E-002
 -0.223645291675808      -0.159733700192760       0.107909541066830     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.3384733433532       -4.01850478875016       -15.4526890524170     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.9742907220809       0.881550756180301        2.49479289791020     
**************************************************
     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
--------------------------------------------------
  2.209229852305368E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83335491288166       0.242202774894612      -4.481823484817755E-002
  5.014502263637487E-002   8.05534601578047       0.128893698636005     
 -4.191800182037927E-002 -4.565592368974671E-002   8.06835614809398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.58682191667713       0.916363748100219       0.391630561227946     
   2.86439246960127       0.872635851509378       0.435494465793600     
   6.70979984165899        4.88183309802208       0.391831437467550     
   6.35827198068147       0.401480541857676        4.25521812454406     
   2.70909267370051        4.96205734082910       0.416999212667908     
   2.36374275877692       0.441665855719295        4.46845473166619     
   6.40450953875438        4.59236747886110        4.54012039621103     
   2.48470418166108        4.46504779094114        4.49225343616895     
  0.692042234980637        2.52805675590744        2.44898937916953     
   4.63952386143725        2.73441059655396        2.40573447742291     
  0.700503285968524        6.54547649245209        2.46861340095594     
   4.59613491229882        6.69409473186094        2.40146838601264     
  0.551103638139631        2.55183278219811        6.51024755996964     
   4.49959039586057        2.70941283867582        6.42740181703288     
  0.633994171488404        6.59683554486078        6.50553972293413     
   4.57834830773260        6.70408258133022        6.49412678577862     
  0.755354590778947        2.11054479388817       0.414213560621494     
  0.350348720833983       0.388114298561867        2.72620546507609     
   6.60499144867789        2.94074388392257        2.01154790678921     
   4.10851200604466        3.07051677433401       0.553499307801213     
   4.89158758757402       0.634914635469289        1.99445413761028     
   2.58109793402940        2.52066919746688        2.84012087241257     
  0.241824434578413        6.83513939103860       0.529138426021143     
  0.979851581745101        4.71328156361146        2.08381705645207     
   6.49548056411902        6.43272248816206        2.80422050946517     
   4.84937586266868        6.29546131750812       0.312902033871894     
   4.35286196118989        4.83777501234224        2.78320301367333     
   2.67440577778155        7.09948537671881        2.15837295224099     
  0.433552714257416        2.93516838499834        4.47961936244248     
  0.375204938237225       0.432730612588993        6.02351882735946     
   6.49602735873696        3.17315598473608        6.71296671661168     
   4.90144600292852        2.48933291015568        4.32850895666313     
   4.72973363024388       0.842308333443651        6.83365647444239     
   2.54832246832746        2.32566916963949        6.29131974795056     
   1.09328345084671        6.32215932632699        4.48080537476362     
  0.834904196845129        4.66171669067766        6.94088808559139     
   6.48040026971880        6.34511014491615        6.09350661850552     
   4.30047787664675        7.18576403664990        4.71957871237771     
   4.12588328524389        4.63098644693755        6.11614262354553     
   2.62676538572966        7.04807216171546        6.93453099598372     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.385396821053     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.815805117635745      -5.266504965807660E-002 -0.294379698901419     
 -0.610048884826559      -0.229360278821186      -0.598368670156585     
  0.386393722657834       0.168489833197218       0.460544730205153     
  6.877716098701853E-002  0.476412753275011       0.318749028693426     
  0.251326464470821       0.124473364064310       5.246262912434205E-002
 -0.246525670400230       0.663724277008832       0.106617500528540     
 -0.722865485838065      -3.900159709941448E-002 -0.843570452905969     
  0.246878882892187      -0.669394265070163      -0.593085295603950     
 -0.493911596511480       0.341377390669387      -0.145328870077395     
 -0.896059310430380       0.579607437974079       0.501160341904304     
 -0.292050229612481       0.875105404853533       3.532014358354858E-002
 -9.367830269852874E-004  0.369699394015265       0.374822103012089     
   1.11379453504213      -0.277771596057598      -0.132778967444300     
 -0.151525136776861       0.203505718878121       0.181945687690338     
  0.123925777308025      -0.211665763417128       0.784588916530649     
 -0.596788754418080       3.398535894399175E-002   1.07478299227059     
  0.529502773669915       0.279670689351002       2.507652790597382E-002
 -0.109931478080678       0.272029083842447       0.296298225040244     
 -0.224176126719472       0.308000622525724       0.223670070552915     
  0.696066403077669      -0.459908760856890      -0.178019933836248     
 -0.250686774460925      -7.077708028807880E-002  0.418416528503037     
  0.175186182031870      -0.919723239562877      -0.166260943718921     
 -7.181759635891366E-002 -5.788429570163777E-002 -0.227146764084477     
 -0.119003133333212      -0.487255966227452       0.118888536777462     
  0.228220992746533       0.150070587149853       0.321253524366113     
  1.460295386200005E-002  0.328530476484004       5.788321752513518E-003
 -0.316915096113819      -0.600787211466461       0.291385437401477     
  0.264658091106677      -0.479688509127022      -5.831422918420929E-003
  6.153104524164230E-002 -0.107536997402889       2.420189869308967E-002
 -0.772058125978895      -6.135452335378391E-002 -0.228103702110624     
 -0.548860308506838      -0.452415160295836      -3.265433974946383E-002
  0.448801134558550      -0.277546314932030      -3.939577926719366E-002
  0.676310695647701      -0.265582245509019       9.024687492047638E-002
 -0.515334928833183      -3.490627662974834E-002 -0.473466772762075     
 -0.308283967695747       0.117114665183247      -5.325752808209482E-002
  0.312360636491131       0.255764177505953      -0.525584794996040     
  0.176231847463458       0.787732179312745       0.157738783417234     
  0.206512345465839       5.375226555087129E-002  -1.35895049085217     
  0.523726568668706      -0.315645226100004       0.200738859047155     
 -6.988431043798496E-002 -0.336752954060752      -0.166353594986093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.3400246293921       -5.34205019986958       -12.9827778578471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.0146214045468       0.364430347310866        2.21326503248737     
**************************************************
     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
--------------------------------------------------
  2.209229852305368E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97543014865926       0.187219446756283       8.024716767326559E-002
  4.979434976064442E-002   7.96686077750845       8.868596181049646E-002
 -4.146856028359622E-002 -4.516640444764344E-002   7.98184786460686     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48695782063501        1.11132322780064       0.167491206158607     
   2.53781443034870        1.01400523479436       0.215504546848281     
   6.57982102582292        5.13621834020877       0.133330023781935     
   6.24981595538950       0.694669711776334        4.16648341201429     
   2.51683191978482        5.09867064200656       0.184388403923994     
   2.20855266041693       0.778067132928198        4.10953816685431     
   6.02787834112967        4.81820128647933        4.17878362118623     
   2.18587756012115        4.67204319417873        4.10978702880645     
  0.333722517826871        2.77901416902378        2.06596782738044     
   4.31581631114918        2.88771124588408        2.13692686711001     
  0.332684672471396        6.75698725545183        2.25602297494183     
   4.32176859706736        6.84745736627697        2.21122444460852     
  0.228762100015861        2.78283152141417        6.01185346432356     
   4.24377496087552        2.85378448297418        6.12309357157808     
  0.383997432692557        6.71674043052743        6.16803046737070     
   4.29723761304297        6.87287638834145        6.21925698535764     
  0.489951607342452        2.39594333474531       0.117807535145817     
  0.113984143159020       0.712509888562394        2.40371168305316     
   6.18112192391255        3.17626538242598        1.70599934356012     
   3.79042881137103        3.10807017217382       0.146199263006916     
   4.58700742888957       0.845968699636585        1.83454563931666     
   2.36101481374674        2.49136036644981        2.43696098806595     
   8.00564949995417        7.07058059727068       0.246656675317533     
  0.739284918751925        4.86170945632040        1.96857132580679     
   6.30488979909254        6.63159489992924        2.67972491896318     
   4.57618969024440        6.26060565952325        8.03151100583674     
   4.05048813185262        4.94880072138325        2.52646833987614     
   2.38947157332269        7.17309391284873        1.88648711305601     
  6.049854229641125E-002   3.10298454538472        4.02216901552744     
   7.87217677471751       0.890884077927029        5.95678761985579     
   6.38504100006294        3.32073670329741        6.52869939272556     
   4.67038515924617        2.67003091170329        4.14389889072546     
   4.56621221249344       0.963443177108835        6.53279697192050     
   2.17159645695657        2.49455683583228        5.87341131931438     
  0.731167867294867        6.61923012088541        4.23074255025698     
  0.671968454941214        4.85244830380704        6.33144301382399     
   6.25970961079026        6.61126541972476        5.85486165117794     
   4.05840643105082        7.15334436170973        4.32169987247131     
   3.98538240944546        4.74120682275033        5.70217070008348     
   2.39304746062860        7.02352314898073        6.51380467344923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.602570051931     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.134688927027159       0.318774547238248      -0.207709756970398     
 -0.346088016654024       0.158022099354871      -0.664024532075003     
  7.922014686848537E-002 -0.885180293208320       0.134529636657837     
 -0.491289933484896      -4.465676752453022E-002  0.124130335828024     
 -0.524871798317721      -0.169683412562674      -0.338176654132898     
 -0.230008268746138      -0.530465044836373       0.281537568474914     
  5.260671758037085E-003 -0.325837275048384       0.404186134884735     
 -0.155740225258355      -2.908879815217423E-002  0.423016782580670     
 -0.402899790723202       0.183768553713684       0.256967465437035     
 -0.128782376615283      -8.369657522407242E-002 -0.180189330733244     
  0.720362030134654       1.173810073201420E-002 -0.580062883249498     
  0.387744833891458       0.662029894941306       0.265442760406874     
   1.02785123288856      -0.174468307399187       0.909612610083322     
  0.129362778679903       0.267536306778786       0.290390128491745     
 -0.329666909250908       0.871412410357142      -0.181520424748012     
  0.444450743352533      -0.471154073224353      -0.736606773703358     
  0.274980976568068       0.286456013230346       0.428064986051055     
 -0.550304804102813       0.256176906898858       7.107898585998187E-002
  0.600466845474610       0.133122176708326       0.348172668160194     
  0.343040983655925       0.153052341557214      -3.197688400758215E-003
  0.173686458668277      -0.510090699865296      -0.228786830192046     
  0.315454105792769       0.304305675263279       3.747679247154657E-002
 -0.130128018855557       0.409263202922921       0.153076758092550     
 -0.247142359086515      -0.254618413737728      -0.421323022578105     
 -0.177602735158522       0.230660093374701      -0.555090125035789     
 -0.253708530736030       0.634132891988124       0.750129221356939     
 -0.235741236958894      -0.345605910185121      -0.132412539309772     
  0.261536299386686      -0.342082889841171      -5.933597251116669E-002
 -0.165808057178722      -0.122823903041733      -2.172637617788502E-002
  0.110682367817846      -1.025070767944741E-002 -0.309617079679637     
 -0.605042450256398      -0.222906276610325      -0.468881165796118     
  0.146376195571018      -0.640620607485482       4.642085445027880E-002
  0.119852668618663      -2.125009038859892E-002 -5.599968381378340E-002
 -0.186332003553060      -0.210153993168345      -0.777089648433442     
  0.174152054445752       0.115448430858849      -0.221773974088736     
  2.724575380026371E-002 -0.689660614282163       0.391081362333551     
 -4.334684050840431E-002 -8.137489000986285E-002  7.213271758980527E-002
  4.245805814884133E-002  0.709111869806870      -0.179998756797881     
  4.908159623929046E-002 -8.182722456947764E-002  0.390923435667563     
 -9.300055356995258E-002  0.548202847605165       0.560233669511669     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.55158149774319      -0.589361355637578       -10.3935155030376     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.45315654548271       -1.38039400393808       7.079026177440151E-002
**************************************************
     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
--------------------------------------------------
  2.209229852305368E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97689645694103       0.183111705432952       8.549466167948683E-002
  4.981416440687270E-002   7.97017815973460       8.890111995580438E-002
 -4.144538293671696E-002 -4.514116032496438E-002   7.97738670040401     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48349778910155        1.10553229345810       0.166129256644424     
   2.53629449642208        1.00621226420791       0.221464245621855     
   6.58255495833025        5.13310852674149       0.135246998590782     
   6.24556685163669       0.686581462652252        4.16790188546335     
   2.50814083773208        5.11210058547145       0.180323464946177     
   2.20414544617389       0.787136307550654        4.10192229552538     
   6.03368707096607        4.82623758199572        4.17904883043123     
   2.18262896373016        4.67499384575039        4.11326425794204     
  0.336781074329822        2.79378312040069        2.07281039363237     
   4.31303503697910        2.87797946445552        2.13362394660592     
  0.345911098750255        6.76298419592418        2.24309953701785     
   4.32879379110640        6.85465041493355        2.21999470017882     
  0.232318363120010        2.77900820776475        6.00361186351838     
   4.24376830606604        2.86284789654844        6.12755096693212     
  0.384035026781368        6.71944583652037        6.16381909363527     
   4.29920085794063        6.88354426433277        6.20548818726556     
  0.494248016689365        2.40135398852188       0.151588386907750     
  8.582594847949947E-002  0.702241114364829        2.42885068053004     
   6.18118340622915        3.15752848812437        1.70378465581043     
   3.80489017627772        3.12354405491455       0.147574723722357     
   4.58431545245815       0.852459208224720        1.86652459931195     
   2.37728656987163        2.48813725664566        2.43764437154399     
   8.00469886416611        7.06110482249715       0.252603162460706     
  0.726839790498759        4.84143151713083        1.95262088381364     
   6.29772297417860        6.63186565253800        2.69141914764189     
   4.56075392574389        6.22527708604547        8.03637104420145     
   4.02709083233859        4.96531302119607        2.52366228748571     
   2.37583213342525        7.18325979717436        1.87955086066859     
  6.067788881180290E-002   3.13435071656995        4.04293145396374     
   7.87961636388676       0.880870336329837        5.95593711500586     
   6.38264611403825        3.32406505287126        6.51749837693246     
   4.67574166869207        2.64843862725491        4.16242175725687     
   4.59075522625949       0.971263159857112        6.51217396462017     
   2.15903068957304        2.51412135018792        5.86951617189634     
  0.747210852168881        6.60696313331229        4.23938532797850     
  0.707222813462499        4.86036717036077        6.30939786547427     
   6.24328313324026        6.61802226445464        5.83760746293395     
   4.05073039140613        7.14428880759835        4.30306989758095     
   3.96082789972036        4.73976189780486        5.69649827966248     
   2.41294291102196        7.03822753945885        6.54097615890329     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.600959651107     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.771475863827504E-002  0.436632386925327      -0.141403646405925     
 -0.303360067849231       0.336277823127453      -0.745125834664055     
 -3.063797268406650E-002 -0.994132101408073       0.153383793002151     
 -0.564340558545867       6.166045270422758E-002  0.147509397583341     
 -0.418784946671506      -0.332811799708177      -0.333014548322175     
 -0.155453829273378      -0.603456373119246       0.365714640030933     
 -0.141088026675515      -0.477371270503132       0.423771063462074     
 -0.104221033981148      -4.067231704491940E-002  0.412324665274365     
 -0.472681905490613       3.510153402926749E-002  0.366625071599937     
 -7.927076392356803E-004  0.159930938375227      -3.978447551008107E-002
  0.494802348435448      -0.164904039620465      -0.317176867655451     
  0.156981336046082       0.529816237842073       0.176358869005964     
  0.885046737466100      -5.626478260944296E-002   1.03885683507717     
  0.123413724845176       0.236327848496978       0.197885926705712     
 -0.196660538365524       0.836313514395440      -0.231677687157103     
  0.373625266231954      -0.637110314786526      -0.444660888985625     
  0.238356722409595       0.170916128282732       0.129883763065300     
 -0.327768929322643       0.420375097290596      -4.614227201694325E-002
  0.547354376600594       0.212008037481180       0.382487608825247     
  0.265336486467119      -4.223779714108956E-002 -4.641662016383719E-002
  0.193003160187518      -0.660492949743196      -0.416002118101940     
  9.136779040733217E-002  0.259607455637212       4.393796537726592E-002
 -0.149969324798217       0.475717171349768       5.145331733497650E-002
 -0.279680640891485       3.641651800085108E-002 -0.365388694620110     
  2.288325229314759E-003  0.226702173416840      -0.655150639649272     
 -2.783400582648136E-002  0.897083519310327       0.569766162821182     
 -4.763071905719611E-002 -0.529212868784308      -0.119041983939826     
  0.361528931820510      -0.304072579578678      -2.675921200299711E-002
 -0.133704192174715      -0.237708143472470      -0.367330583384698     
  0.123697175485836       8.455858852148943E-002 -0.223302640005900     
 -0.438532919464900      -0.176378576415582      -0.360066873539351     
  9.131254647261627E-002 -0.459576836391669      -0.108637067325217     
  2.484346667459073E-002 -8.590578537469545E-002  9.783103353264690E-002
 -2.894221250563864E-002 -0.398736931785341      -0.746016000379310     
  9.551847238731677E-002  0.249640713467728      -0.351014872009951     
 -0.188891434901176      -0.687926625906901       0.534437294948532     
  4.738990796965710E-002 -0.140943529453181       0.179631845490384     
 -3.772991187847512E-002  0.773962879729122      -4.229108302800878E-002
  0.227213038650614      -5.607638135472438E-002  0.413173146416559     
 -0.202460885797406       0.637291128527713       0.445236125133625     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.26253901361287      -0.664792938515715       -9.17275470209266     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.86779155128793       -2.67810432972017       0.124443317412962     
**************************************************
     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
--------------------------------------------------
  2.247408428194243E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97838707613632       0.179264985282913       9.197795772594508E-002
  4.983106271899365E-002   7.97294534533375       8.900888785474645E-002
 -4.142307378534592E-002 -4.511686181672488E-002   7.97309264604021     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47917112027447        1.10166182447263       0.165497191109590     
   2.53420991471546       0.998310013953975       0.227207168457264     
   6.58529405826815        5.12862080084708       0.138199273748876     
   6.24097121047198       0.679032983290724        4.17092759415176     
   2.49861727352840        5.12515076917941       0.175538670789769     
   2.19860304582804       0.795107963709776        4.09578540416633     
   6.03902554827206        4.83303359571411        4.18120065574215     
   2.17916281886812        4.67790632288098        4.11725337081260     
  0.338288498963720        2.80888853975095        2.08060831782363     
   4.31026632462815        2.86761840356733        2.13117974378727     
  0.361526140983381        6.76823720649463        2.23109180511025     
   4.33663753205201        6.86155876558441        2.22877154104704     
  0.240801097045055        2.77527634503369        5.99957102674534     
   4.24372807936617        2.87336941929525        6.13381130028428     
  0.383239131688760        6.72636538846229        6.15909603585055     
   4.30312773255781        6.89000174218889        6.18893276118818     
  0.502307467918129        2.40676227320100       0.187348573677548     
  5.100659282893175E-002  0.698126915302831        2.45425210004460     
   6.19000573026492        3.14124598336424        1.70754384680912     
   3.82618336444982        3.13971202630246       0.148966832304656     
   4.58374225672750       0.848657167663978        1.89403673715031     
   2.39239428343651        2.49032336516352        2.43971956460246     
   8.00196568726217        7.05970843355624       0.260337937435973     
  0.710901923816453        4.82029516866479        1.93086549785963     
   6.28816111123657        6.63272314081862        2.69573338272806     
   4.54419014426356        6.20397219141359        8.05235233368002     
   4.00290090275194        4.97542831637300        2.52056403641173     
   2.36588783904185        7.18732016015823        1.87224526816243     
  5.786229661132841E-002   3.16194197247097        4.05826856686158     
   7.89079276279802       0.871487489963150        5.95612912329380     
   6.37225366457785        3.32590524289350        6.50397685809646     
   4.68440665959667        2.61965736964423        4.18148253406618     
   4.61358298262707       0.977852391877063        6.49312306157189     
   2.14593922170022        2.52734278246213        5.85548419396299     
  0.765293051975787        6.59752098805841        4.24357784571940     
  0.742401071302632        4.86169359286149        6.29489199847104     
   6.22601310890921        6.62074346920469        5.82533981242347     
   4.04212667569171        7.14526248326439        4.28471304148901     
   3.94036654574025        4.73793777956605        5.69767826407503     
   2.42942009519250        7.06159334849262        6.57531787804285     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.578362562395     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.895376359929222E-002  0.529997587483476      -7.068790568588026E-002
 -0.235067260316558       0.469538576938240      -0.801774620099888     
 -0.178249298025066       -1.05455163641800       0.186520323270777     
 -0.650506865552913       0.187532245987876       0.175532853510771     
 -0.280047002744865      -0.473196586644165      -0.294345572907587     
 -8.942826776732860E-002 -0.633790226051152       0.418048771388527     
 -0.255427256796759      -0.641809979866992       0.394082676549921     
 -4.632890360527615E-002 -8.511967102710905E-002  0.362763723173920     
 -0.546290218030632      -0.130829973358132       0.482839049808323     
  0.193165237991829       0.369525950882015       8.292109478168291E-002
  0.197916089720901      -0.247337147945684      -0.111416509304104     
 -6.732300114764979E-002  0.313639451503089       6.279006158524945E-002
  0.569530169007099       7.240161538016969E-002   1.09075532266394     
  0.167100749909645       9.066194321756245E-002  9.810219373014702E-002
 -4.688962298240995E-002  0.676434456553902      -0.232661264561011     
  0.196120688488801      -0.710411478544922      -3.846256353133811E-002
  0.205029936984460       6.139354098196897E-002 -0.188141741831877     
 -2.835938247909377E-002  0.486841040979133      -0.193610519277750     
  0.417136871133608       0.276239986170887       0.396994550007381     
  0.159242806347310      -0.211342337218771      -7.444811696941848E-002
  0.188232194731959      -0.675218026894059      -0.575260881880103     
 -0.135491829167626       0.195829685118698       5.505948073516147E-002
 -0.158222389424792       0.487804473676280      -4.727257130456115E-002
 -0.280631787014482       0.327610292273366      -0.282090651232682     
  0.190056220030644       0.170838772175601      -0.678270623372967     
  0.235964085015409        1.07677632098594       0.361669839659715     
  0.135434525689947      -0.595698934831564      -6.763128960776940E-002
  0.411405068280519      -0.243481928822017       1.619417715086291E-002
 -9.128398696042275E-002 -0.307527702652490      -0.636573236180594     
  0.110641214233436       0.195724837448068      -0.152775923551720     
 -0.133694196742163      -0.133434916046856      -0.232375524788417     
  4.007536129593191E-003 -0.229886364275889      -0.259871466351525     
 -5.622717148394707E-002 -0.106234650974956       0.245622976325975     
  0.183840896541560      -0.525667404615858      -0.653992520684202     
 -3.045330984044063E-003  0.356396638623292      -0.422257176392468     
 -0.410526984647752      -0.552905604967268       0.635411993192671     
  0.173994313278855      -0.195948909464280       0.250313370684130     
 -9.190092584473551E-002  0.748370619617853       4.517307980002897E-002
  0.342514285955420       6.508770944446534E-003  0.389061653496267     
 -0.238358247688606       0.647475526272967       0.259648388647705     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.15847251989279      -0.577918937750147       -7.55846160406041     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.37618359747845       -3.85733256270002       2.559799822752906E-002
**************************************************
     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
--------------------------------------------------
  2.247408428194243E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97983426250376       0.175153231230174       9.795278692315268E-002
  4.984904970475409E-002   7.97576491547532       8.896969821460179E-002
 -4.140137596249615E-002 -4.509322915053555E-002   7.96891625988692     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47510200394069        1.09874578289924       0.164785858116463     
   2.53098140545490       0.990670785383096       0.231004043531713     
   6.58717216685858        5.12263824486708       0.141171867134410     
   6.23543214638402       0.671464816863479        4.17452688690751     
   2.48916737450257        5.13756889509157       0.169635208380750     
   2.19262021104264       0.802770498813291        4.08997761791700     
   6.04399266272649        4.83837521953997        4.18342350958825     
   2.17596997330731        4.67968142546520        4.12145591317286     
  0.337862693930146        2.82295707771750        2.08986991389253     
   4.30876455881466        2.85728032510667        2.12917905100799     
  0.378403381677365        6.77309936197983        2.22007649972455     
   4.34315126860683        6.86993776199335        2.23730335870337     
  0.252233685234298        2.77176885092610        5.99992832473189     
   4.24384193484569        2.88378022029913        6.14049529602573     
  0.381717855911275        6.73631876842461        6.15493650071716     
   4.30788339838789        6.89204789730053        6.17164375243921     
  0.514563491979443        2.41284335776964       0.216950451669982     
  1.500314910976466E-002  0.700668004688040        2.47812847615643     
   6.20701303571329        3.12853418837457        1.71413579527366     
   3.84830923333044        3.15097894302357       0.147367977627781     
   4.58666374696144       0.833754440053269        1.91466874333342     
   2.40544730790049        2.49713275499461        2.44499736346043     
   7.99525371235535        7.06353518593566       0.265841002214872     
  0.691965411115147        4.80394358390436        1.90279871599803     
   6.27862688987221        6.63391084411542        2.68900806760869     
   4.52968006087908        6.19662336055737        8.07551021609217     
   3.98213760800221        4.97695457028878        2.51689754227409     
   2.36111784231886        7.18527500664936        1.86322696133594     
  5.348566280047271E-002   3.18640510932135        4.06237022759045     
   7.90205356414085       0.859477114250253        5.95178238372515     
   6.35998119189918        3.32672519585653        6.48828209527633     
   4.69357814794691        2.58680012287242        4.19765772854029     
   4.63363332622984       0.983741979363699        6.47511521981259     
   2.13533018786197        2.53363196059085        5.83129630426560     
  0.780366921372708        6.59308664275809        4.24203276050295     
  0.771938214835012        4.85620868283179        6.29058234982170     
   6.21114717228399        6.62141327208009        5.81893242134039     
   4.02959846718765        7.15599941618320        4.26650779532901     
   3.92459709911945        4.73973643745175        5.70535834091325     
   2.44230175606460        7.09434495249018        6.61236995464137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.539304794460     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.385295375168797E-002  0.583063530787709      -3.559670366466571E-003
 -0.139080661734443       0.577705062195090      -0.827693535211194     
 -0.322515960834514       -1.06058605802598       0.235810673416314     
 -0.733123487694348       0.307205866268358       0.193498825783786     
 -0.109648453752742      -0.599773055579762      -0.212537848752496     
 -4.225731723639555E-002 -0.648646168746149       0.456636386882492     
 -0.334803024136506      -0.792485519862303       0.322212322643013     
  2.441407232461252E-002 -0.130767134662117       0.275919030945525     
 -0.598619569303591      -0.300548521211856       0.510994392567996     
  0.409238260771736       0.526822863924914       0.178808067903718     
 -0.137899637053135      -0.233579198196367       3.438006039105226E-002
 -0.254259204221079      -2.307261155841740E-002 -7.615126120775223E-002
  0.188483966395085       0.195117400793823        1.02527049767298     
  0.242888953804497      -0.128101405963841      -1.513060234540482E-002
  0.106596929921885       0.427941826530741      -0.235629932970488     
 -4.855616212698617E-002 -0.664624890292700       0.387276376522635     
  0.164970160694865      -4.687098782464992E-002 -0.438964672621577     
  0.316066216952216       0.467730377100393      -0.372524891953275     
  0.220789420922295       0.312661005592323       0.392961278820115     
  5.472653272284230E-002 -0.319378957891941      -6.191743557382185E-002
  0.159354617860315      -0.513067690271946      -0.708155171615675     
 -0.339737641851085       0.130891631865997       4.497404861043507E-002
 -0.142390168415107       0.478996946184957      -0.138916119159265     
 -0.249338664194521       0.560077388853853      -0.176497408673225     
  0.368734326779309       7.490951850728536E-002 -0.614179928959601     
  0.478493010052007        1.17413745984137       0.158643901071067     
  0.292778651328523      -0.540440223828137       1.552009872527471E-002
  0.381229411887644      -0.166100422047419       6.659186934923450E-002
 -4.582274578272600E-002 -0.340760089386204      -0.739030492918350     
  9.858960567437043E-002  0.353818357932436      -7.077489830931330E-002
  0.206114617560850      -9.211701614790022E-002 -0.104087294603245     
 -9.975515920735083E-002  4.067244677935028E-002 -0.379501700439930     
 -0.112729444739846      -0.116883251295953       0.393008849423082     
  0.384276145433769      -0.586915188054128      -0.523104858597913     
 -9.268461193837764E-002  0.398375186946141      -0.384560253899298     
 -0.606022183025113      -0.310428102086687       0.659747512539609     
  0.321186644361719      -0.261643071792868       0.263421024803492     
 -9.286378323766259E-002  0.642734628448137       0.120047665555203     
  0.400012680677287       6.567620215590307E-002  0.326513023374189     
 -0.258068807081025       0.553046391890922       1.326189289842995E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.85645532884016      -0.269522514054381       -5.74564251457809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.99449045694414       -4.83201137631435      -0.155043759970189     
**************************************************
     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
--------------------------------------------------
  2.247408428194243E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98199131861182       0.172428051936809       0.103858428736416     
  4.987637959987198E-002   7.97823255303482       8.668951717485121E-002
 -4.137947666310524E-002 -4.506937704169224E-002   7.96470109362862     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47194527240518        1.09714400429028       0.164728103076029     
   2.52736907903444       0.984690009948556       0.232307326113688     
   6.58863285595990        5.11497925459258       0.142602134698980     
   6.22980483139896       0.665951116642952        4.17813008861061     
   2.47933083965318        5.14927977620497       0.161867268051180     
   2.18645160263464       0.809166913643621        4.08520508202771     
   6.04915788758472        4.84331374461060        4.18559692074571     
   2.17220999620621        4.68202092421363        4.12465329950433     
  0.336263020632509        2.83486978918674        2.10130956633767     
   4.30928188828249        2.84907233936709        2.12818354088856     
  0.395848466478760        6.77758689448667        2.20726537055594     
   4.34902527113714        6.87914976548595        2.24420532480422     
  0.262865223868328        2.76774909202843        6.00295616283779     
   4.24516051197179        2.89418533156408        6.14611860422642     
  0.381377274092354        6.74796130343092        6.14810362520994     
   4.31339144468243        6.89255176217387        6.15446184704551     
  0.530434147484599        2.41863940083050       0.240824692758409     
   7.96491663877756       0.882494227565754        2.60016130171550     
   6.22585972875998        3.12203394826230        1.72318655722261     
   3.87066647866679        3.15935693468452       0.141935234493014     
   4.59357024589690       0.812038793801332        1.92724549565797     
   2.41550537334538        2.50434153720852        2.45161184490140     
   7.98561954775249        7.07298858985603       0.266441848820575     
  0.671112221212591        4.79590384405662        1.86943737491622     
   6.27332809675219        6.63480397194133        2.67082685049963     
   4.56370133550661        6.25075569261566       0.135133084192017     
   3.96674764963610        4.96766052226718        2.51272012657489     
   2.36040205526465        7.18095356133788        1.85295625056712     
  4.916415860464462E-002   3.20591109357063        4.05363036061033     
   7.91665668265695       0.850622088144827        5.94497282597414     
   6.34914149720256        3.32530710613885        6.46951990658669     
   4.70433971473214        2.55529142625746        4.21052719559704     
   4.65464868359491       0.988201226079125        6.46032638800386     
   2.13071804364093        2.53013418507866        5.80028817973273     
  0.792800468187448        6.59724982008261        4.23101545512725     
  0.793972611561860        4.84674776233784        6.29657719969706     
   6.20044985297148        6.61795595228663        5.81560490752996     
   4.01411762708474        7.17586494828902        4.24852588199314     
   3.91703670204041        4.74448710962036        5.71367767949128     
   2.45298597091514        7.13270079871570        6.64889315550750     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.495655507955     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.998808134735669E-002  0.588026459742457       7.556197031510965E-002
 -4.448847472198258E-002  0.685487204473025      -0.787283033572312     
 -0.428518957668104      -0.986426494410767       0.311650517067563     
 -0.757331484430870       0.393211184841487       0.191717537832470     
  0.104144037059429      -0.688300342066705      -8.067416310905866E-002
 -4.514359590194768E-002 -0.640939624796242       0.454194058248454     
 -0.372058380953388      -0.919101648627874       0.193483467355085     
  9.363424168551708E-002 -0.175934529316620       0.166529468961650     
 -0.620004583431863      -0.447794399122491       0.406907739718119     
  0.577281811354337       0.617504035933795       0.244839728133701     
 -0.477788597712467      -0.139273856717875       0.101815629769262     
 -0.396114524517025      -0.439375452977228      -0.238228201926197     
 -9.928100186467768E-002  0.284045038551480       0.871136395050153     
  0.332625100623804      -0.397396383227323      -0.137203041057678     
  0.219029391620729       0.183646178391623      -0.220194464876817     
 -0.296369265501340      -0.539483254056929       0.771184090912527     
  0.102081105932231      -0.126036465859963      -0.614123681253160     
  0.620276833749639       0.399674700983213      -0.530455867596523     
  3.055094461065621E-002  0.324094019273545       0.363762061966253     
 -4.074075511551301E-002 -0.366650638674692      -1.694723095314382E-002
  0.122266036411517      -0.191971090029949      -0.794019759163826     
 -0.482712370980776       9.882305603720822E-002  1.934806190002408E-002
 -0.107290623183991       0.446472646607812      -0.240506416967486     
 -0.183455299027003       0.673140547120266      -6.279082382391526E-002
  0.491192772650232      -2.968036352196965E-002 -0.466095181016585     
  0.627778286362204        1.16249009055204      -1.791745190619923E-002
  0.406299802267316      -0.367589020377783       0.112006522222703     
  0.321425547413634      -0.106728559575358       0.106845662300239     
 -1.233133561642307E-003 -0.320973254393560      -0.651503571628618     
  6.000863662935063E-002  0.510204315010372      -6.783029522784707E-003
  0.502492341079986      -4.727672091276921E-002  2.082128243764221E-002
 -0.208979121812284       0.302796973190204      -0.464885255554182     
 -0.170247825428154      -0.130434893071891       0.497322081947455     
  0.514733735875292      -0.541781295135702      -0.352564190129653     
 -0.152862829682389       0.342469874080598      -0.197084653984117     
 -0.752821637330516      -6.281251063076208E-002  0.575220560305743     
  0.445268585169924      -0.299273623524658       0.224043380897759     
 -1.963027859711662E-002  0.456818290154164       0.201902530443175     
  0.385856098138148       0.153422516984502       0.251467533870134     
 -0.243682597812530       0.345921356149186      -0.289094406486055     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.47092691706654      -0.162153771301910       -3.50644619822649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.05187897222605       -5.25255585905990      -0.287793171136933     
**************************************************
     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
--------------------------------------------------
  2.247408428194243E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03449962310112       0.116963921384161      -2.861247320990504E-002
  5.100383236087740E-002   8.11081816336403       3.026087081293234E-002
 -4.080165992785126E-002 -4.444003509683758E-002   7.85348321570657     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48007994560293        1.28447066644904       1.841209770808356E-003
   2.50054022935035        1.05185304304349       8.288074532211963E-003
   6.42901365680279        5.23462361392519       6.520039355279393E-002
   6.15592691688773       0.851434501641294        3.98532894226259     
   2.50015188952922        5.26059020645141       0.128802625505351     
   2.06890620264068       0.742341199593350        3.97111347243954     
   6.15190245447027        4.94100528015218        4.01621251265770     
   2.06623016853631        4.80854982238440        4.01118459861705     
  0.247204793971193        2.97754652177460        2.08523076646757     
   4.36657985201701        3.00630865783325        2.09049626158391     
  0.361721665257134        6.99731841124578        2.06120324069488     
   4.35079306565352        7.14064054715640        1.99752121068929     
  0.296906383412381        2.96952653538843        6.02719661250782     
   4.28684456297120        3.05957535207344        5.93177849746161     
  0.338100374624955        6.98549549503349        6.00008920712201     
   4.31492717251540        6.94448566109235        5.97208388747301     
  0.567091892678231        2.61778388315156       0.132184100173972     
  5.612468735810365E-002  0.870005332122514        2.43736439634216     
   6.42020696059074        3.25115139321851        1.62294305453899     
   3.93610326944687        3.23726642947527       6.694716437748702E-002
   4.56552365776065        1.06416954691488        1.72204059154617     
   2.17693765955214        2.66568716006300        2.45512419249183     
   8.07795411036741        7.47739282989050       5.677056342782706E-002
  0.628356167921865        5.00208037013066        1.74829542684067     
   6.33215056636770        6.78286075995678        2.29647615276933     
   4.51914397509566        6.77896712369192       5.500975421633744E-002
   3.99685240695272        4.93449189473436        2.26967044615801     
   2.42402734661336        7.43242385488306        1.78944043010762     
  1.235317400481051E-002   3.44828833356204        4.06203858399232     
   7.91789828627605       0.868646740039639        5.54448640373745     
   6.45210972437026        3.42214578364517        6.35877051216157     
   4.84030237285661        2.83906224130768        4.00203312855741     
   4.71964647324196        1.24151196278128        6.24187519060909     
   2.24543768196645        2.72418406016637        5.58523575440091     
  0.595984384790369        6.69068766137190        4.04962537298425     
  0.630969965349656        5.16053109478389        6.28955550829248     
   6.17586712758766        6.54480497889990        5.75727583564304     
   4.22452029578509        7.36529023920725        4.00433214040183     
   3.88216941647193        4.92023560138291        5.66033969222617     
   2.44312973770831        7.47699643822175        6.17153051895385     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.510280702307     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.302986330067685E-002  6.882588580696677E-002  0.364626306115832     
  0.192522438180570        1.04637149415460       0.479768006530224     
  0.823256197589408       0.219411739377332       0.282887271449480     
 -9.854452911236534E-003 -0.521555772877261      -0.198303982285610     
 -0.276730376395376      -0.886253332229346      -1.899736331873857E-002
  6.191083941192678E-002  0.443405329576125      -6.037084152877290E-002
 -0.294700827138911       0.589980474974763      -0.231308377855070     
  0.590244073110017      -0.518334867159750      -0.137236434876202     
   1.15661081084000      -0.578879268453123      -0.151991184501198     
  -1.01952029155255       0.114514196709213       -1.10800930823129     
 -0.690004703395612       0.242533216948249      -7.305390606169179E-002
  0.660072235697078      -0.487485218164345        1.03910815814936     
  0.386444426233671       0.217273366997947      -0.303055396587793     
 -9.752773002426153E-002 -0.207661573262724       0.466193273038438     
 -0.595481538186369       0.421625447860968      -2.978651939620461E-002
 -1.428264877833296E-002  0.826078766468307      -0.964684333123586     
  0.372369734285135      -0.506814977526236      -0.756330212573490     
 -0.326016983612278      -0.244806130142874      -1.159090830311055E-002
 -0.156315473341756       0.369875025273525       0.228361035573492     
 -0.180917589315514       0.372494037781532       0.257199271710660     
  0.312580871666045       0.268896981303547      -3.434698619918525E-002
  1.579552641509579E-002  0.118669736373191       7.378292572267779E-002
  3.750643118450849E-002 -0.164368349079878       0.142298760685722     
  5.225223369545236E-002  0.782369600889037      -0.194549799312419     
 -0.629994384301205      -3.890152725089365E-002 -0.179288369294600     
 -4.364660414065791E-002 -0.187053223759826       2.108449044851073E-002
  0.143326411045274       0.199224995789815       0.188045018323321     
 -9.467585707894295E-002 -0.376755452500895      -0.148283339710148     
 -9.258764788389907E-002 -0.418712489660025       7.869443835644567E-002
  0.217939750729769       0.442148066555691       0.382903182829379     
 -0.472095411595881      -5.383742251640643E-002 -0.188633970521612     
 -0.125147780088082       1.363588549114316E-002 -2.927421910949221E-002
 -0.163790797696352       -1.09947952447926      -0.182963197202288     
 -0.588156976103300      -0.596885774692878       0.136661054405288     
  0.243128006114584       0.173996196930001      -0.389112982764346     
  0.470080879457663      -0.786311955713505       0.498607567158669     
  0.488146480748552       0.385224622009684       0.185356185147576     
 -0.368590085499882       0.375076445840620       0.179291297549948     
  0.160812285092960       8.498610580558939E-002  0.145802328527644     
 -0.157249835265532      -0.157514775922875       0.249870216192004     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3330083216358       -18.5321762449439       -9.73634148385245     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.41766794188641        4.94757535238498        6.69050114032873     
**************************************************
     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
--------------------------------------------------
  2.247408428194243E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02902839497976       0.127285772315127      -3.120206267055677E-002
  5.097905294311193E-002   8.10987700812626       3.391284512147851E-002
 -4.081364773967626E-002 -4.445309188861859E-002   7.85579062376618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47655468308068        1.29157844347188      -1.849385683107697E-003
   2.49654831316768        1.05160319411240       1.580216026682139E-002
   6.42047966207069        5.23847469141046       5.804579320653216E-002
   6.14933175100057       0.860848399159697        3.98667376472829     
   2.50128366822199        5.26259597046865       0.133987335378986     
   2.06510415656250       0.742048100303080        3.97522643000383     
   6.14163506956363        4.94543721146330        4.02098578527897     
   2.05595984717080        4.81576902332092        4.01543220820042     
  0.251250618942073        2.97069363456683        2.10028191579481     
   4.36655139925896        3.01302450265459        2.08051117769750     
  0.366585552058524        7.00808087829609        2.06723403140290     
   4.34694813888041        7.14971089688008        2.00290685842445     
  0.309122228382666        2.97644106069918        6.02346080846113     
   4.27728382228158        3.06272085342544        5.94042262321156     
  0.352389497937319        6.98418542760900        5.99678540556101     
   4.31132833961531        6.94499501632865        5.96487682954612     
  0.567277330289989        2.61399733756441       0.120240583446616     
  7.931880236185554E-002  0.872173014339103        2.42042377140323     
   6.40238120974088        3.24680311843048        1.62267566853047     
   3.92852766860580        3.28597545709241       6.886158285711103E-002
   4.54093273376907        1.05360763271715        1.72131192874762     
   2.18989318520560        2.71731096810791        2.48196022745478     
   8.06023291657080        7.51445742016415       3.868495229680366E-002
  0.619046764147932        5.01305922855406        1.75553121732607     
   6.30516519467479        6.80584490693749        2.26239647390926     
   4.50505101267458        6.77675749757367       6.182300901129583E-002
   4.01912399245274        4.95935786483298        2.26376688589862     
   2.46779180239965        7.42983013663607        1.78444873582713     
   8.01430829657223        3.57112382796436        4.04197314716462     
   7.94761465386627       0.872655093043496        5.55880072310363     
   6.45823873804360        3.43272407450697        6.32175748351396     
   4.83831229957558        2.83321738495616        4.00608436778171     
   4.71206151390984        1.24889228006015        6.24727344619339     
   2.22850983567337        2.75932017670223        5.58114624381327     
  0.621561222865510        6.70034530347444        4.06645899535840     
  0.637121042393441        5.15967067283652        6.31029374432938     
   6.18099750923813        6.55471894900764        5.76512342430411     
   4.23561867156964        7.40354730039723        4.02166763225150     
   3.86677542526610        4.91910240511130        5.67228588321246     
   2.43225566695048        7.47536585003663        6.16725440689503     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.518425222879     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.136565065726716       3.116110447081101E-002  0.333189782723466     
  0.134336291066259       0.943633823325256       0.329100145545827     
  0.815778672830041       0.279578643544645       0.334668532166930     
  0.111432723923251      -0.457613977474785      -0.116080967931522     
 -0.313796214546411      -0.795235875400655      -2.476244388796387E-002
  0.167292269947426       0.557833825495398       7.496366859794606E-003
 -0.381554527577623       0.605749566100889      -0.288827362844346     
  0.709675204089722      -0.607884211359524      -0.138848674497739     
  0.994315115166563      -0.381795014442104      -0.373378465054106     
  -1.03854339761388       0.218736567526455      -0.864186786939573     
 -0.740766014463289       8.706351180603694E-002 -0.272924768019400     
  0.972211689207641      -0.620949644948839       0.938859362718369     
  0.163581290840521       0.202560069348472      -0.183793694085201     
 -7.928076549574840E-002 -8.854488090232401E-002  0.328107588672004     
 -0.705363629476654       0.427985903097450       0.285401023785352     
 -3.487943849632171E-002  0.835466362174067      -0.636338562462045     
  0.395072592848517      -0.462696825011050      -0.577623006372667     
 -0.325382459612751      -0.273528788165549       0.121307634191541     
  8.999718788576820E-002  0.323402064938500       0.220875397350503     
 -7.896271947322150E-002  4.412469796455892E-002  0.238115138564784     
  0.358259374213061       0.489675037394860      -9.313525876380846E-002
 -0.131252898935631      -6.141460575640090E-002 -1.005297737634739E-002
  0.191301449444522      -0.293109878517091       0.313794942506303     
  1.421182219848934E-002  0.800774345902242      -0.159868970179939     
 -0.548180065140218      -3.249307596264078E-002  5.814607403432253E-002
  2.156727624278080E-002 -0.161783497655530      -0.267486454071954     
  0.111966115895595       0.140169483583145       0.329327909644350     
 -0.580297641761802      -0.283273048717358      -7.762308888124174E-002
  0.106322788479381      -0.420743841122485      -1.998393482019277E-002
  2.507464091829713E-003  0.549253213825790       8.948476754542696E-002
 -0.573103382632357      -4.772125866764991E-002  1.835787680707254E-002
 -0.182739784771936       7.598577977223758E-002 -0.114778665455775     
 -0.204865413751762       -1.05517962867090      -0.115636222382389     
 -0.393998770042246      -0.775267529157262       0.120592839940105     
  0.111097953888157       0.193304383813482      -0.623227252213193     
  0.409819075244923      -0.706229947046692       0.390995592420049     
  0.384163447829346       0.352244419523502       8.201321958664831E-002
 -0.399444105681739       0.272021147338454       7.925801401016502E-002
  0.273129698682503       0.180961638955559       2.740761929850772E-002
  3.996716432257402E-002 -8.193295564176907E-002  0.304732113220165     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0681921639126       -16.8744779237204       -10.6541351737819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.92252844103294        4.67058921707594        5.99424260146822     
**************************************************
     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
--------------------------------------------------
  2.257558898739820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15172984529537       0.222720231853432       7.874492109805745E-002
  4.928255031358251E-002   8.01006249862958       0.240691840249151     
 -4.043009255739832E-002 -4.403533423507947E-002   7.78196411312542     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66154860527383        1.38480465502159       0.267331391413281     
   2.61906306160062        1.19593193021503       0.256741170354439     
   6.77572271100281        5.30546618438791       0.336730977457613     
   6.22045449709469       0.831209370902845        4.13936180926495     
   2.54870939033051        5.25236575982383       0.321764031762064     
   2.13805705731821       0.792766389245980        4.07475990304921     
   6.21204907991210        4.88825483697998        4.14922093789974     
   2.22248381716512        4.77131506418078        4.22761261506455     
  0.343911668733162        2.84147753973376        2.20779489155674     
   4.42996648503322        3.02639982663101        2.11108761737639     
  0.373769316271192        6.95866394373066        2.26917575314768     
   4.48998742657341        7.12771522651827        2.30526084996057     
  0.317805523004304        2.90603894832676        5.94514266743188     
   4.44213014123920        3.03414013976298        6.06462576128850     
  0.255497919061964        6.89253055044334        6.20781388314593     
   4.41169503968129        7.00502434755421        6.23021409405640     
  0.674468658297879        2.55462915536421       0.285015012262494     
   7.95229711195317        1.04792075649630        2.51027115830626     
   6.57244460192075        3.53700223041561        1.92934169292006     
   3.92678854635080        3.20236088127525       0.145592292138968     
   4.88948686215325        1.16034692903802        1.81392857462034     
   2.27354912932358        2.50190435660328        2.44632295891482     
   8.09353103537642        7.45597767508542       0.515942521138234     
  0.801963366764873        5.07661879403771        1.97601340591312     
   6.39517708809511        6.66819550007488        2.54553457163687     
   4.68248858631024        6.66678978546526       0.308613264540262     
   3.95534199614378        4.90062427365298        2.40887197273440     
   2.49798551827727        7.33975662391854        2.16681456477477     
   8.14963454467323        3.50308761491638        4.14630327960870     
   7.93355157631281       0.995678905543035        5.81575191025645     
   6.66253487915876        3.62646901017200        6.50515901965080     
   4.89854095571657        2.83024052604299        4.10367289068233     
   4.67250802697232        1.10185576151877        6.35248681944415     
   2.21259761514045        2.49259475808090        5.69975320686387     
  0.621390893414592        6.68379400116321        4.27474116600024     
  0.825570614180685        5.01417350015573        6.40197331278335     
   6.33632625012564        6.63835805564912        5.93480398601661     
   4.17179169823214        7.37960889816787        4.30373153138360     
   4.05408619489503        4.93677353615744        5.75834502820987     
   2.44476974568760        7.21676354809065        6.54452748446488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.289045356221     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.189745809295489       9.088697437051585E-002 -0.360818951787625     
 -0.194887374655417      -0.552436383417290      -0.881023011854956     
 -0.259857196872671       0.414119164585641       0.480164345112145     
  0.159091139383820      -0.343870954664710      -0.132616005928902     
  0.321537208864552      -3.193723746232264E-002  0.194810025208830     
 -0.176579753440353       -1.05061744881051       0.307698995612394     
 -2.578471884976623E-002  0.573701515599268       0.134759404343583     
 -0.274861261903986       0.518165629153976      -0.695320646667956     
 -0.104333655073229       0.841098527892579      -0.771336641157854     
 -3.896965192609293E-002  0.729462980910601       0.502100639227204     
 -0.115576250822287      -0.288304099373651        1.39799455977822     
 -0.445621098869784       -1.06119295689117      -0.135486789138554     
  0.219640300247940      -0.169008387699354        1.66749733022514     
 -0.337002833932553      -0.287112235488619      -0.179230358391191     
  0.685893726834381       0.140792935918477      -0.327237569629442     
 -0.202486821893004      -8.125835601173345E-002 -0.111870960118689     
 -0.456020385485151      -1.676969472213506E-002 -0.546664995233708     
  0.494097870700007      -0.345323646178345      -0.119977474553838     
  1.445881763894341E-003 -0.374724586766042      -0.270913681431771     
  0.368462622321802       0.406735746887367       0.620423153948774     
 -0.590196129300341      -7.020352356237336E-002  0.188476709423060     
  0.144801624784216       0.112842553486750       0.390342034673170     
  0.310889898121078      -0.245574650298159       -1.25709282062227     
 -0.210148669676164       3.394408303233995E-002 -0.166082794538320     
 -0.477839015885085       0.266693751558687       0.394188324097251     
 -4.918534821348744E-002  1.036996525712103E-002  0.592289074909669     
  0.365295333760594      -0.263730576573418       0.537597463034585     
  0.241319739643441       0.498137590437537      -0.582059693776090     
  0.566236625365130      -6.134429883010950E-002  0.188040371207736     
  0.288732787066956       0.323142109520761      -4.180478311549971E-002
 -0.563782504160847       -1.17368569002354      -0.674029919831098     
 -0.381004174385207      -0.119522871602526       0.357856643627115     
  0.472492209438528       0.121923201698877      -6.930626990952804E-002
 -0.304432220877674       0.574373642023589      -0.223546922488773     
  0.379452356084832       0.123494102357794      -0.417583996239922     
 -0.579383761410625      -0.126808804031723       0.128128685542876     
  6.102537312468109E-002  0.336046767657018      -0.134384533515561     
  0.295670691814191       0.247821019686151      -0.129890903471062     
  5.401508542046283E-002 -0.347125149406156       3.037018548961454E-002
  0.167839018434167       0.654736859730314       7.685311764375934E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6758089635885        8.08761700491767        16.5310446783137     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8422871030889       -18.4942574074056        1.60239269045162     
**************************************************
     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
--------------------------------------------------
  2.257558898739820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15265014962497       0.222035695721531       7.847294824224299E-002
  4.930260158839605E-002   8.00997659190982       0.236700662812136     
 -4.042011792823841E-002 -4.402447014595370E-002   7.78004420146439     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66269424980679        1.38590656928929       0.261040923707512     
   2.62089083392619        1.20070419954110       0.244266899554587     
   6.77793934938754        5.30497473560786       0.337821298694007     
   6.23218568891956       0.827499451097455        4.14384121673098     
   2.55856683101052        5.25697675007591       0.322382276115349     
   2.13382913424431       0.790924435947708        4.07007944455347     
   6.21035383337155        4.89040774293847        4.14428608501511     
   2.23166122890890        4.77051128310045        4.21822174765834     
  0.332944333653874        2.82807995922922        2.20821745113318     
   4.42516240532206        3.01936633958436        2.11937099227452     
  0.369092305325158        6.97585307623112        2.28407482011775     
   4.49070197931908        7.12281769791824        2.30153140961858     
  0.305264195380121        2.90328216343771        5.93483596478973     
   4.44565081653228        3.03073677233655        6.06159672147011     
  0.261663137753518        6.88668534152782        6.20511283195305     
   4.41822484228472        7.00960692068497        6.22223301652174     
  0.678586670119557        2.58301224920188       0.294791686179168     
   7.92455894341031        1.05335647186978        2.51310830049216     
   6.56209200725503        3.52399195126383        1.91395886612943     
   3.95397401589190        3.20249087691308       0.171009540618355     
   4.89944865571754        1.15050559358983        1.82692373729839     
   2.28844294036069        2.49560394863117        2.41402247842572     
   8.09789742743729        7.45682459076133       0.512382364383541     
  0.777075941340075        5.06367797877296        1.98087124913105     
   6.41343660648892        6.66618218904037        2.55312115422817     
   4.71079298069467        6.64850563137809       0.330477919704337     
   3.97508436645876        4.87927859325843        2.43596924935094     
   2.51634390081780        7.34814281148211        2.16260366878618     
  1.492054320575723E-002   3.25888414868151        4.06531418760595     
   7.97392019032459       0.985189498565856        5.82332665273247     
   6.69474912002651        3.61387766347602        6.49962072787331     
   4.89127972220856        2.82647802980046        4.11765795419984     
   4.63543186475192        1.09899956503454        6.33835973583133     
   2.18949622702079        2.49813652656568        5.70379460963742     
  0.605904763308668        6.67343927153336        4.24432142315857     
  0.820417014436706        4.99515910291698        6.39019893592899     
   6.32749700981924        6.62106697516270        5.92790027365088     
   4.13865990948465        7.39300382892242        4.28641382991196     
   4.07241281809982        4.94895118384054        5.73240453713479     
   2.47228939078626        7.21620134973344        6.54163979201797     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.276785772257     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.110682063388167       0.141127048469766      -0.218296335344224     
 -0.240133694744667      -0.433142890934692      -0.785202746060579     
 -0.135707199377990       0.300980642873431       0.532911081596214     
 -5.688663132136934E-002 -0.313685154003910      -0.156787450414666     
  0.152047196296119      -0.165554105826380       0.254300754569592     
 -0.103716258374287      -0.830341521799246       0.338658365570249     
  7.209645621994482E-002  0.431662379189975       9.684549376150295E-002
 -0.354454745769852       0.428620747216313      -0.623939905223817     
  0.107889153480534        1.03643022832740      -0.886553916881208     
  0.108431418490541       0.524816639471206       0.587443039105270     
 -0.147769942660476      -0.723374480706218       0.917200807464770     
 -0.266318306282780      -0.980220422555532      -2.678447167559446E-002
  0.675739889095720      -0.168519547722732        1.79003211774482     
 -0.452966800147958      -0.122072220086142      -8.277066819553679E-002
  0.701321909836697      -4.435495600352755E-003 -0.375606008331130     
 -0.239318357385336      -0.214453363619283       3.186958214001166E-002
 -0.492092060676105      -0.215588221411498      -0.578707521239954     
  0.629126085512568      -0.338979739692719      -0.155550617214013     
 -4.217631501251824E-002 -0.361634732978546      -0.162291147841565     
  0.315506636038027       0.463046520926868       0.165109452091151     
 -0.530625700676795       7.800581727312360E-002  9.712484831649251E-002
  6.523446704199785E-002  4.699365634426523E-002  0.604588726285048     
  0.352916988969527      -0.228034402345519       -1.12192447170730     
  6.414838847901278E-004  0.263015337268799      -0.232068925919375     
 -0.772092971876454       0.306388644385032       0.405069014284494     
 -0.210040328353422       9.110206429031570E-002  0.398064592871129     
  0.224801209640060      -0.101011898766407       0.407075794798171     
  7.920403991485891E-002  0.382630988212941      -0.689801294724986     
  0.342015513948999       6.190957874180065E-003  4.738245467593406E-002
  8.758621443376371E-002  0.404922827612535      -0.130620919278822     
  -1.04075545434394       -1.10653426520232      -0.623286223899690     
 -0.263235563870193      -0.202520397186645       0.276885723935860     
  0.690495022043120       0.188005450693354       4.275020661762566E-002
 -7.654068639377662E-002  0.511171787739479      -0.276208516892419     
  0.452008920508335       0.203405703502983      -7.881114655249427E-003
 -0.433240922115964       9.684687167892968E-002  0.177481566222991     
  6.797708410773602E-002  0.528309962158558      -0.162694266305703     
  0.554550183557037       0.168581854554779      -0.130767114982197     
 -8.648474966255412E-003 -0.609429903481880       0.154593353097427     
  6.033845073243568E-002  0.523420030654459       0.100228358173023     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.7147677096148        8.38714967397038        15.6536540987211     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7273211624246       -18.0647077825564        1.76605718311006     
**************************************************
     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
--------------------------------------------------
  2.257558898739820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15212594711310       0.222271567256390       7.741248836431215E-002
  4.932264323427256E-002   8.01040380801287       0.233338637227908     
 -4.041796473450521E-002 -4.402212494712823E-002   7.77962975580543     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66225115441320        1.38792912948772       0.254214689405670     
   2.62235410020977        1.20522118600449       0.230017703304101     
   6.77822231720486        5.30597799552055       0.339753240985221     
   6.24243126635977       0.824416648090496        4.14840931433195     
   2.56840403613733        5.26223690592973       0.323227010302132     
   2.12867596465850       0.787924124132945        4.06715656921495     
   6.20728758247282        4.89357060192545        4.13945269851435     
   2.23978654007753        4.77139101389618        4.20913685498183     
  0.322674638746071        2.81984009321948        2.20604856845727     
   4.42075070539698        3.01590635791522        2.13102858666387     
  0.363654015188882        6.98925645995751        2.30289297267323     
   4.48845875189577        7.11501639261848        2.29763964086731     
  0.294737546947295        2.89905257813895        5.93345067631385     
   4.44549217971367        3.02676076139784        6.05936009244797     
  0.270594817377309        6.88117798494966        6.20221809153992     
   4.42411272610369        7.01507681237320        6.21661326499010     
  0.676169243893136        2.60647914745551       0.293014444013926     
   7.90755141039356        1.05672137940376        2.51400815000980     
   6.55459337877726        3.50289416683170        1.89541832760161     
   3.98586505685629        3.20978604736252       0.200646658648703     
   4.90009029718756        1.14366201686293        1.84130998673662     
   2.30206537305928        2.49091994920584        2.39125959990112     
   8.10678076424034        7.45611922983002       0.495105687281197     
  0.750775951579903        5.05319696432403        1.98390650418589     
   6.42096750163270        6.67074371387459        2.56813873708521     
   4.73543491337165        6.63592239990685       0.357220854845621     
   3.99728487620724        4.85780287666379        2.46963876253461     
   2.53326255670339        7.36127810081824        2.14745331047165     
  3.583863690664934E-002   3.24014469364901        4.06268536151035     
   8.01277587419800       0.982897267254378        5.83142617094395     
   6.70868694179419        3.58435606542250        6.48822011066009     
   4.88065118447789        2.82301957194820        4.13314574475811     
   4.60834927544652        1.10103837936171        6.32705500353855     
   2.16712519189725        2.51001665246541        5.70451073556825     
  0.599953925217723        6.66735055831279        4.21492817191520     
  0.809124364213533        4.97614449661084        6.38295629876416     
   6.31797574470385        6.61316440475623        5.91974086110747     
   4.11652200010133        7.41120791280543        4.27142412566677     
   4.09134290206932        4.95639250921683        5.71180789004049     
   2.50029281341278        7.22824564903836        6.53995813719634     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.291826225141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.168492598483905E-003  0.148968877549412      -9.194391228529504E-002
 -0.255468792306961      -0.295545950719260      -0.657122868779817     
 -2.057211182107196E-002  0.124099833534224       0.487558411151696     
 -0.252603909797658      -0.251882780028347      -0.190550527031095     
  5.241519652206168E-003 -0.259834306407965       0.296040970322656     
 -1.571892025013009E-002 -0.578692441780266       0.337482327569319     
  0.159529519055657       0.266885745289905       0.101647171480874     
 -0.427017629649367       0.280599676115699      -0.543160271299841     
  0.331319422781730        1.13569846311964      -0.950103834279800     
  0.245517389880650       0.201179852488807       0.654702814503752     
 -0.192390690236879       -1.00680201984290       0.211808342313549     
 -0.114765353834660      -0.782811638019941       0.130705592509592     
   1.04767735072683      -0.170073733415216        1.75166883520157     
 -0.496024918143833       4.795143202092308E-002  4.102286701273206E-002
  0.655580557136545      -5.858651710708890E-002 -0.394574230699576     
 -0.247475893579029      -0.302751534428385       0.110964260219601     
 -0.474768073922023      -0.362035816035583      -0.510187889960140     
  0.733059713911650      -0.300022827806475      -0.185713755869601     
 -8.793905364458024E-002 -0.276546682848506      -4.991284614493686E-002
  0.205030961159792       0.483028071654912      -0.315552555064596     
 -0.428721142051360       0.190189381296686      -9.100118983509610E-003
 -4.731475338279879E-002  3.035038975536360E-002  0.719748357259674     
  0.355045000546246      -0.245634510150032      -0.797566915051511     
  0.191154401133401       0.398803274635992      -0.282305431443480     
 -0.862121656271628       0.299025911868872       0.349360021912898     
 -0.351147175318513       0.129113795274717       0.153443139137083     
  5.822274940597039E-002  0.159061081839365       0.273521115883076     
 -0.131061972911315       0.225076252055757      -0.740055399004447     
  0.124182313577161       7.853466845913472E-002 -4.581533632294977E-002
 -7.459743673746413E-002  0.397055711605486      -0.242189166443836     
  -1.46696403665070      -0.879517359420570      -0.455771035511884     
 -0.142710075140271      -0.273817071912608       0.148882798133623     
  0.829648187159125       0.148590589202416       0.153267480538707     
  0.232669754846846       0.429645420742949      -0.281848304909259     
  0.505280430776684       0.246737558145880       0.501447308825624     
 -0.277331299204682       0.310638428666056       0.212229811158305     
  0.150193704087582       0.646265919357345      -0.162631507832444     
  0.720369490205283       4.952075798161319E-002 -0.125305595633806     
 -0.100196516118867      -0.693967212316777       0.281436610037679     
 -0.101164963882604       0.319153164595336       0.116384292706446     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4342832124878        7.38993392002001        14.2988682719083     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3314011778108       -18.5504004638421        1.51664726069663     
**************************************************
     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
--------------------------------------------------
  2.257558898739820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05597415704138       0.284644310089790      -8.989674403532893E-002
  4.990947266034362E-002   7.95856676657242       5.623456197416793E-002
 -4.143558361593910E-002 -4.513048717674029E-002   7.97550053208408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65763027818135        1.45612546251887       0.143327997865533     
   2.79541158493107        1.12430528348099       0.163367078675030     
   6.87529700213338        5.28721419917507       2.818322436662197E-002
   6.35147652487758       0.924076924161309        4.06788428127250     
   2.65803669850371        5.26832790467590       0.178454936831423     
   2.24489274461398       0.888507407100236        4.09272243230230     
   6.29445010620740        5.01577772792515        4.12894237535785     
   2.41404000567788        4.75513711644817        4.12262305780042     
  0.513711802520558        2.91519317244608        2.11887198554693     
   4.55852393482600        3.11677837921230        2.02238753040222     
  0.585387774224054        6.91587770620444        2.18858395546591     
   4.61570275271086        7.13589597906073        2.07220524281378     
  0.471672095506162        2.92764337446611        6.10702489610099     
   4.62717081958368        3.09683636490875        6.11911079913764     
  0.531176508901768        6.96515293171902        6.14100528380812     
   4.58901713188077        7.07317110462407        6.04950184730180     
  0.869792188478606        2.79467470648246       0.193515788084174     
  0.304546124371178       0.867926536545685        2.43969675044212     
   6.64449096491403        3.35284630512142        1.85334522276720     
   4.21515601200523        3.29384565110176       5.947887739944009E-002
   4.90385672917844        1.22414267389400        1.66281011507896     
   2.49255782621730        2.68125196641216        2.44054742219006     
   8.09107491866616        7.45706716175210       0.212611791103551     
  0.901624389179435        5.02149497074746        1.91452589659715     
   6.46124068416220        6.85148405604692        2.55932337487372     
   4.81428657386965        6.82899392025784       0.118524577973635     
   4.17982168132264        5.02996096740137        2.36612467369000     
   2.68126575373422        7.25706390900228        1.72779812466686     
  0.274722493805836        3.17700389056087        3.95418016492148     
  0.158271299709173       0.876161993927648        5.86879562753553     
   6.61127167693908        3.48383263719023        6.49562572115426     
   4.85773904764294        2.76623719978565        4.09322495547677     
   4.92461934799065        1.10707488550051        6.39700678166528     
   2.40698779373212        2.70241624505301        5.81869733344246     
   1.02883376967187        6.65991804783345        4.10281109703697     
  0.807380455681489        5.03222782225890        6.40999671059175     
   6.61459177125355        6.78129906928807        5.73547690101079     
   4.30588922118086        7.43171308221476        4.04599932203161     
   4.33064959126445        5.01022334806993        5.78825398826588     
   2.52163323221852        7.38250935611332        6.48936476985406     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.216213304724     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.759458686776464      -0.456133393223258      -0.553957072827606     
 -0.327559755567725       0.968469830332589      -0.716213372491364     
 -0.171603365309310       0.831523205102611       0.662872471089386     
  0.368547603632834       0.204060003034721      -0.101072661638896     
  0.358058771155702      -0.354651934806415      -0.229306961458302     
  0.175965454645566       0.266529664930540       0.336879850833890     
  0.337974642506128      -0.349038144001069      -0.715045802666640     
 -0.118060839610968      -0.392921608938778      -0.168331321760779     
  0.888157677458709       0.251820864894992      -0.259233168699252     
 -0.242010674351675       0.120545755874735       0.814613591716313     
 -0.379499841557305       7.157575732854408E-002  2.567471949243750E-002
 -0.400320388522515      -0.817303313158716       0.233805404158152     
  0.876556927494898      -0.100327679524658       0.237465921258673     
  -1.17202478181150      -0.916779778374927      -0.498117834139510     
  8.617847293673730E-002 -0.567337989184589       0.366460463733161     
 -0.486570861461024       3.043641799374767E-002  0.829241683727867     
 -0.425498905603601      -0.439932185675287       4.638140230571868E-002
 -0.360652679222726       9.201569308757866E-002  0.168415530405383     
 -0.322595124195652       0.709882342220184      -0.846306552220383     
 -8.999878165396656E-002  0.425568623518500       0.204239523760932     
 -0.427994905127737      -0.297031271909590       0.537096531579845     
  5.178697506163923E-002 -3.368904023779913E-002  1.785527239797282E-004
  0.322850231434194      -0.395149427179473      -0.251355620089821     
 -0.155629426015571      -0.318424074939685      -0.534912521213184     
  0.342792626559193      -8.584365101188450E-002 -9.938389889906697E-002
  0.355271620142304      -0.499755797099146      -0.379066064324724     
  0.353960227795558      -0.495428709230466       0.212659579656210     
  7.678827761675759E-003  0.315425063482368       7.961853379692314E-002
 -0.203357863101741       0.572391302896456        2.00758942058798     
 -0.351493394247515       0.417562022354963      -0.509154208995697     
  0.585257723657721      -0.103889854680759      -0.632395907086884     
  0.205464603002310       0.615438020327341       0.226415126440543     
 -0.121136524503250       0.571343537740634      -0.242748095495838     
 -0.120353475897226       2.284772299614497E-002 -0.404301641096354     
 -9.273810162360564E-002  0.435252616521764      -5.445334324275804E-002
  0.130647263354625      -0.173781176408347       0.199641844551546     
  1.017283024825528E-002  6.720213628301527E-002 -0.175915858021703     
  5.131467717958351E-003  0.118054459227300       0.589044080195343     
 -0.232804912679086       0.145798385992112      -0.322049855245402     
 -0.108345363112461      -0.465918315697885      -9.803684780883982E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.2461356310499       -15.9116050271687       -19.3769512789685     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0435495552729        1.66275346480885        7.20287408710978     
**************************************************
     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
--------------------------------------------------
  2.257558898739820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99918346142013       0.264832616195515      -0.111983453539141     
  5.013892727528790E-002   7.97750150174074       3.491118908438325E-002
 -4.136257047856191E-002 -4.505096329474734E-002   7.96144699970261     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76695436321590        1.43687792832026       0.130118030280769     
   2.72395034967105        1.20939488407279       0.125124130663012     
   6.76568599652047        5.37460023336499       2.890649737022901E-002
   6.38064770486089       0.985776065466030        4.05764444341416     
   2.75286049726360        5.27903203483041       0.103809066253277     
   2.24078871980855       0.817509238965452        4.17209234362966     
   6.23237464671595        5.01905491328814        3.98334955076436     
   2.38308716553598        4.75251286729930        4.07421112719807     
  0.532915408948024        2.95791388360977        2.21121928372023     
   4.47743750423116        3.04679785878653        2.08035649986504     
  0.495459359994748        6.91264148519057        2.16606316196279     
   4.52228313683961        7.05397282127843        2.09548135169513     
  0.590461769599270        2.99639638631040        6.16331072617440     
   4.48471848604833        3.10599970201939        6.00826500534340     
  0.478409266079651        6.92872345173619        6.10640673201331     
   4.47079805523799        7.13645477028814        6.07405637529145     
  0.796805270571942        2.38591953230877       4.788730985707884E-002
  9.290709824863057E-002  0.912684678483097        2.46220142791887     
   6.67700666442678        3.50667346697943        1.49809947281726     
   4.16409975618747        3.36212666951577      -2.350513877637142E-002
   4.73663122578112        1.16994208979561        1.74544025205080     
   2.41242652764805        2.68667294651379        2.48702490836640     
  0.193409645130230        7.22609041570847       0.177217913720821     
  0.829476207819920        5.02380555170168        1.68354931875029     
   6.41247193933217        6.85781279460601        2.36605270117531     
   4.82283350041885        6.64583876080058      -2.978910109471020E-002
   4.16275763374288        5.06477416576115        2.43565125185414     
   2.68745039442017        7.35706447593645        1.71762487771053     
  0.215437031227082        3.45323705621692        4.12096567526694     
  0.253455162945360       0.869667725961420        5.73958593677895     
   6.65193989928446        3.47967187047348        6.34119151489097     
   4.98477416271523        2.87656056612706        4.00763183285055     
   4.71830331820280        1.16325322783616        6.48723614125242     
   2.45548532329394        2.69938147182391        5.56082510969643     
   1.00211746127775        6.61690101855769        4.07823948286546     
  0.882187231304028        5.00989311777336        6.50257689145665     
   6.46618208821614        6.94841237471859        5.64354139486910     
   4.27737026179301        7.49020155885533        4.20144379366802     
   4.20675481915406        5.04314920569457        5.60121052455242     
   2.46376273930748        7.34460625219913        6.48151944962251     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.408975039376     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.06188254924977       3.186260351871055E-002 -0.682972801435533     
  0.707031194918117      -0.597745060812126      -0.105915923052945     
  0.524382701280535      -0.472121436955143      -0.346717823421500     
 -0.221716605546411      -0.428524513345125       0.134152792383260     
 -0.606341598212848       0.443665963839750       4.156071990231375E-002
  5.205063482452171E-003 -3.586612284175029E-002 -0.588397468025875     
  0.299502333526953       0.265404329904870       0.631383413855508     
 -0.180975806879204      -1.266239933857680E-002 -2.007734113606921E-002
 -0.423880666847693       0.293684806494208       -1.15529941685058     
  0.181250687429941       0.642896550418265      -0.526811338497277     
  0.541282406507101       0.193431224246270      -0.560604833576555     
 -1.196309106887784E-002  0.839911824023895      -9.157477874167226E-002
  -1.13096783391470      -0.146842792385529       -1.08266417242824     
  0.537267114121506      -0.414570099026255       0.325023645329843     
  0.547935507067902      -8.941271919200161E-002  0.285297757862887     
  0.481607655825227      -0.312968577415917       6.160643215993681E-002
  0.216307169056493       0.971059250950900       0.657496445831870     
  0.293195143220748      -0.310332105162329       0.268141303485243     
 -0.287100999545095      -0.146773297677214        1.05484624567407     
 -0.270142879328341       0.181774266569262       0.980976608722268     
  0.558011339224034      -0.320514139861175       2.511880339983799E-002
 -2.914642281661768E-002  4.952590956637676E-002 -6.824498874763428E-002
 -0.214310339036805      -0.141188083785872       0.490679880821317     
  0.264790706149884      -8.053604814349168E-002  0.325465071292328     
  7.000038933753665E-002 -0.209270154644155       0.178822263808452     
 -0.439189265378022       0.391590531782475       0.259120199529267     
  0.350696985928137      -0.485394545993973      -0.363966034404148     
 -0.446830663235327      -0.237566813595157       0.240028126183472     
  2.842314097377736E-002 -0.317566688873913       0.239099687084816     
 -0.426937331250123      -0.211593370030614      -0.408214315613881     
 -0.104018026712576      -6.344029023365236E-002 -2.259793645912986E-002
 -0.209541578011246       5.998019089714985E-002  0.200327197148082     
  0.217588934798267       0.186074249630374      -0.544098029144571     
 -0.171062833554134       0.301079188317873       0.744593555172890     
 -0.601221049496555       0.581912629009250      -0.128460143035128     
 -0.197210262498729       0.351661609454025      -0.146390925652543     
  0.476049110791566      -0.436443392736857       4.797130996797231E-002
 -5.937417215648275E-002  0.126993577553471      -0.430976177238329     
  0.182109020207169      -0.228343861868567       0.407788911935531     
  0.603617484697778      -0.229059188112736      -0.309987879065707     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.0343379917704        6.41902205747215       -4.98731314011135     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7652132605251        6.27293433432426        11.7501988303224     
**************************************************
     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
--------------------------------------------------
  2.278646212945633E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99471188179637       0.259684104374840      -0.112549738000619     
  5.013893664290853E-002   7.97923956859446       3.703413657895637E-002
 -4.136488229628475E-002 -4.505348126241659E-002   7.96189197722823     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76984870094000        1.43311433286613       0.124866724294810     
   2.72204317435402        1.22024437309820       0.116969679737960     
   6.75517861553760        5.37630903811607       3.063449194617959E-002
   6.38451091418025       0.986216336510611        4.06039014722942     
   2.75787621437849        5.28050330812548       9.698258340682377E-002
   2.24021499219513       0.810071848287474        4.18073753890696     
   6.23239390632487        5.01590168420184        3.98002053849250     
   2.37868025238752        4.75225252727329        4.07413976221519     
  0.533579254895892        2.97739491192340        2.21775323135192     
   4.48742194613472        3.05667599181851        2.09452830802721     
  0.488387060597230        6.92043129723368        2.16207497867648     
   4.51194476301543        7.04246497310471        2.10320042496361     
  0.591824409378830        3.00292440001263        6.17854954093950     
   4.47094788624976        3.12395218897005        6.00186533128082     
  0.473428572680310        6.91927230224002        6.11284594211296     
   4.47300492550471        7.12797364792841        6.07509644973211     
  0.804753561703655        2.35459095439602       4.620874698907831E-002
  8.293034513748919E-002  0.925395063124070        2.43498711074505     
   6.69944102354283        3.50734436410602        1.50614747305686     
   4.14653855466608        3.34692808085393       8.820834452748299E-003
   4.73089965290576        1.14776399706897        1.74796145816579     
   2.40344803386524        2.70643376377846        2.47629116264951     
  0.217727674746143        7.24619404897601       0.172739572478399     
  0.842194159700525        5.02325285989231        1.68753577151890     
   6.40154068647346        6.84311562062055        2.34882142724850     
   4.80618841495032        6.63884190226303      -1.428429515164472E-002
   4.14301985149790        5.06760904334886        2.44697418754380     
   2.67011184772968        7.35187812277061        1.72070324776030     
  0.217978025750175        3.48053749813741        4.08022173407804     
  0.279573558899316       0.850200551978540        5.72985046952820     
   6.62959595650705        3.47706820381385        6.34433025621747     
   4.96725245892786        2.85967252213068        3.97623077604328     
   4.70655302670429        1.16261078641192        6.49317226709042     
   2.46661524836091        2.68230321028931        5.52696279332281     
  0.999239923477992        6.61541504268870        4.10454178981231     
  0.893213239298725        4.98998382857182        6.51670050089239     
   6.45245413849381        6.93118038950245        5.66274048064812     
   4.28653779944857        7.49432726814576        4.20335459301787     
   4.19087141702250        5.03055231049873        5.63614241637393     
   2.48610232806252        7.36754788024918        6.50216048366430     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.174212690159     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.23757731382598       1.571121603405136E-002 -0.546241299700972     
  0.981741349085668      -0.832570693887302       0.175364540691922     
  0.536442977275071      -0.426024447947623      -0.247163647095417     
 -0.318916107335562      -0.476144168937670       1.139530675078890E-002
 -0.613626637116618       0.472477483033773       0.275446574589630     
  0.120627301732810      -7.698639756633743E-002 -0.843365281881292     
  0.258602761361201       0.329829396395047       0.577208999557912     
 -0.208508152778905      -6.908578347420143E-003 -0.134617406760870     
 -0.223703743393030       7.628148623004938E-002  -1.45190531495473     
 -6.355375679531394E-002  0.206880127870398      -0.964894898696909     
  0.730870006777250       0.146556244428889      -0.479176702531129     
 -0.210765375146374        1.06572307069751      -0.207306448854215     
  -1.01488569770033      -0.274417977234278       -1.23740745669535     
  0.585246582670323      -0.906976393750159       0.610097238478375     
  0.793256017472607      -7.959778100973057E-002  0.292546437351395     
  0.357434255223739      -0.113195525296832       0.246667430980453     
 -5.493249816010803E-002   1.24762769815506       0.586097204188251     
  0.246672904521481      -0.406872253963210       0.499962435290913     
 -0.567989138214851      -2.465833441448887E-002  0.903256593947966     
 -0.133394163263322       0.276040684384419       0.835942797774533     
  0.608168372037025      -4.064603972831404E-002  9.200216695065741E-002
  9.509875112243221E-003 -3.832356839904070E-002  7.131157509717707E-002
 -0.340389805506859      -0.326173206059541       0.375975928107584     
  0.138231379184725       4.271354448218521E-002  0.267647516250857     
  0.212232196377384      -0.258291692482110       0.285891441051513     
 -0.262394139741839       0.350865507707642       0.133446313492312     
  0.530843475053417      -0.482010601376227      -0.326185671673316     
 -0.295993022153116      -0.243759812931874       0.334909464142523     
 -8.814054961138783E-002 -0.367084884947310       0.723378782066372     
 -0.653166882409841      -4.470195800363679E-002 -0.394341292111516     
 -2.964154392403209E-002 -0.100286545366558      -0.129950954208805     
 -1.553260018517112E-002  0.222391567554167       0.489181366839538     
  0.341981167835591       0.290759356899723      -0.666047474408555     
 -0.257683068273682       0.551955534112963       0.987263501610208     
 -0.708358058767938       0.591934868247475      -0.229085826348277     
 -0.306187635613774       0.569181248283996      -0.232887181340554     
  0.463342104726130      -0.426043623166323       2.605207615358980E-004
 -4.063630355552860E-002  2.925278764287957E-002 -0.365839472529771     
  0.194385758804677      -7.569249782378437E-002  0.221577715669164     
  0.526778742803747      -0.471219926948566      -0.542554929648641     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.4014436723918        8.42959906651590       -1.90748562171672     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3719590214574        6.90872167996474        12.3834635363867     
**************************************************
     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
--------------------------------------------------
  2.278646212945633E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99093116950186       0.254935806434779      -0.112720194693751     
  5.013627238354777E-002   7.98076813612197       3.941915232725814E-002
 -4.136921011935181E-002 -4.505819500713795E-002   7.96272499445946     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77086699045774        1.43009090378318       0.119785370033209     
   2.72131382009492        1.22945351971470       0.108517974923716     
   6.74622739716119        5.37754594414262       3.201277714365843E-002
   6.38829077107466       0.986128854480112        4.06391491209929     
   2.76152839388565        5.28321849632200       9.094229880810310E-002
   2.23961256594372       0.801609758943320        4.18770555493721     
   6.23292409586024        5.01311268478578        3.97895798549498     
   2.37378105488165        4.75213008808911        4.07498384626064     
  0.533670110729641        2.99671023267294        2.21797022076845     
   4.49662738388568        3.06861564479366        2.10350873285626     
  0.484372861480637        6.92780012847511        2.15587949934016     
   4.50068168798997        7.03549515594542        2.11071286272878     
  0.589666232166882        3.00781515888218        6.18827877433744     
   4.46035877154109        3.13945643842554        5.99797330496737     
  0.471087363056585        6.91068914576940        6.12059003189482     
   4.47745967434995        7.11782570611060        6.07870191382762     
  0.811333396493598        2.33931799088282       5.520685409414964E-002
  7.805198593568956E-002  0.933179386302257        2.41728687563823     
   6.71280270591188        3.50565019344818        1.52841758846121     
   4.12871216594449        3.33515881447508       5.496903455306567E-002
   4.73372773761871        1.12440389121563        1.75363324453280     
   2.39652135884077        2.72719678252854        2.46625240947300     
  0.234799716985131        7.26422986912177       0.174989405556731     
  0.857680161089215        5.02250982986072        1.69544934266943     
   6.40000457717289        6.82779246574456        2.33552093255235     
   4.78695004732779        6.63931725520574       3.281065322393950E-003
   4.13388709161689        5.06231927627899        2.45153155621670     
   2.64813650439881        7.34274163003807        1.72669749062823     
  0.218122449946760        3.50088845375979        4.05151696381953     
  0.296543441661987       0.836694654749656        5.71396755277973     
   6.60539448534646        3.47546076608699        6.34831674993980     
   4.94882851582100        2.84765086482584        3.95388290101390     
   4.70126306913168        1.16606140640373        6.49012491656879     
   2.47434786457993        2.67308102737712        5.50752279109536     
  0.985044597631144        6.62214002129373        4.13075271861579     
  0.902913550309358        4.97441047430568        6.52776205306825     
   6.44687327499180        6.90663394400372        5.68282859902325     
   4.29525582046522        7.49755336854572        4.19997849167567     
   4.17792027988131        5.01513279142826        5.67379793836996     
   2.51460897068193        7.38425336769988        6.51397123769878     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.003170067037     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.37695797463600       2.441143536554832E-002 -0.403927880240046     
   1.20860646654514       -1.00059327390914       0.422045923058924     
  0.476274526216304      -0.388864048015489      -0.124965861581395     
 -0.446049058162061      -0.503751428133678      -0.119128419193493     
 -0.591405441380958       0.446751429590922       0.487550622439980     
  0.238466606611463      -7.381418744749650E-002  -1.03926928248316     
  0.217800359348739       0.380470586712501       0.514186291402178     
 -0.216261174627031       3.254660196227426E-002 -0.230133089405625     
 -6.376146570110843E-003 -0.151777763759437       -1.61298933015374     
 -0.264968291906622      -0.181063788961083       -1.29201858722502     
  0.841744409553048       0.125626107545542      -0.325660424764762     
 -0.237778857360858        1.18784657638762      -0.276658960840250     
 -0.912758815627324      -0.391536913817297       -1.26597818528342     
  0.619434748236744       -1.38381871862782       0.851442160935886     
  0.950056928212156      -4.755740294507578E-002  0.270093490900267     
  0.266303227550686       8.989123732192361E-002  0.307062536726515     
 -0.302143577038302        1.43301649763880       0.477287784044762     
  0.221263225427137      -0.419103346316041       0.647834287362258     
 -0.820450837494427       0.108292392615613       0.668348544615952     
  1.157064356406939E-002  0.327450744838350       0.587421124500544     
  0.593152189092172       0.209856432074370       0.100911084494593     
  4.413554889008540E-002 -0.131434747501101       0.208571231360707     
 -0.407204247530110      -0.475672819641122       0.152949753405999     
 -3.933045777049456E-003  0.121657938113601       0.214347246934136     
  0.219747074098779      -0.289155981637520       0.342360815858477     
 -3.803877506891978E-002  0.272901742714493       2.373806486002683E-002
  0.607857699832578      -0.382531641090898      -0.236898429003144     
 -0.141879499595715      -0.208913212527082       0.404939226114394     
 -0.130218293345211      -0.402096144482369        1.03178531546251     
 -0.778072334896696       0.109708565805677      -0.257499063260819     
  5.374634247889074E-003 -0.112909482655022      -0.185425791644451     
  0.163417087026041       0.322213626960825       0.727972954550751     
  0.441992571825937       0.367988381386219      -0.697909268342838     
 -0.263820573528365       0.730466935179407        1.14212448127956     
 -0.688104407963580       0.485452970848113      -0.309345334589143     
 -0.405920189273917       0.721533467289793      -0.295099689317865     
  0.344029972777290      -0.393597811112582      -1.506775563669568E-002
 -1.479673455827167E-002 -9.279199667150702E-002 -0.240602524988434     
  0.160508126205077       0.154367439653356       3.737638831911652E-002
  0.405181857819996      -0.626494212662302      -0.700397698416967     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.0966519585975        8.75157470735341      -0.205654954266564     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.83835233470119        7.10928069691493        12.8624565906588     
**************************************************
     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
--------------------------------------------------
  2.278646212945633E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98919746798326       0.250519492227934      -0.110790189086561     
  5.011906297698994E-002   7.98184381877411       4.406953202304037E-002
 -4.137118595755204E-002 -4.506034703523499E-002   7.96310530281320     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77110262155919        1.42639483735104       0.116586525977006     
   2.72216176117076        1.23731433405419       0.101231494357467     
   6.73988681665076        5.37746299256977       3.520689861359461E-002
   6.39285479443784       0.984987139573533        4.06986925416974     
   2.76390247309855        5.28691962190659       8.742419661770441E-002
   2.24022877064820       0.793739168797861        4.19315986607418     
   6.23557732129193        5.01079559534778        3.98162459574070     
   2.36903125833376        4.75201768586842        4.07746604406218     
  0.533893561791076        3.01595419310065        2.21197572485041     
   4.50569582056049        3.07925114062282        2.10730673208917     
  0.482500594103535        6.93459558749161        2.15017708126904     
   4.49004518168421        7.03205463800111        2.12028921430129     
  0.584303313097260        3.01063659929542        6.19218353847711     
   4.45282687026893        3.15131293826356        5.99718588734814     
  0.474025855057422        6.90240351935131        6.13249619607082     
   4.48435849303344        7.10755243058162        6.08667028282684     
  0.814731360475650        2.34107133867159       7.465284542817062E-002
  7.901696890407324E-002  0.933839437193423        2.40981063135956     
   6.71471542538697        3.50130387339598        1.56211751867829     
   4.11213534753944        3.32885910101921       0.113383225938464     
   4.74746085789144        1.10483628412386        1.76102182908633     
   2.39309055158754        2.74692957402857        2.45735906101416     
  0.244171866061643        7.27463915320268       0.182394931632366     
  0.873762230047101        5.02399138626910        1.70802591877202     
   6.40663359514159        6.81203267835926        2.32907569823854     
   4.76749165099087        6.64238038868183       2.468971087711236E-002
   4.13562593084979        5.04888596942897        2.45678018933780     
   2.62346081202137        7.33063847957846        1.73995462171979     
  0.218048227017356        3.51252072040522        4.03747917721860     
  0.299661075356944       0.829612319193236        5.69408055749077     
   6.58225903018829        3.47486145703998        6.35471900814393     
   4.93243178375267        2.84203915504963        3.94138243887987     
   4.70315893819832        1.17511575537615        6.47903569610242     
   2.47954359041630        2.67268200880640        5.50417086422795     
  0.958569700347942        6.63480135036091        4.15361156760211     
  0.909969352962646        4.96727406648010        6.53822424611364     
   6.44926841318827        6.87462470436290        5.70733136613516     
   4.30679495724587        7.49791737285557        4.19371668444836     
   4.17025575064658        5.00218909900900        5.71131887651913     
   2.54814337360463        7.39493301761021        6.51810512867408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.972932081662     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.45580412797243       5.761549288069397E-002 -0.264820578745838     
   1.33212654037677       -1.07694222148437       0.607500023411744     
  0.376900202620112      -0.359315194316521      -1.735226162496139E-002
 -0.573019940572892      -0.498809391406105      -0.247859046252940     
 -0.554397176524387       0.370075515124674       0.669743091542370     
  0.318347879662128      -2.747286356321846E-002  -1.15041271030899     
  0.171053100671328       0.404835143259342       0.459010162130210     
 -0.206753246829949       9.746876194427702E-002 -0.303954095407233     
  0.165342934668042      -0.365365267328535       -1.58437355570166     
 -0.390076712428797      -0.470146801045716       -1.37560567175230     
  0.882318130302297       0.107779988047555      -0.114541247523347     
 -0.121764955471557        1.18749886512486      -0.302274078838182     
 -0.832245999299096      -0.461299356400315       -1.21364861915334     
  0.675636540460263       -1.77742827501471       0.990037285389375     
  0.969809930441861       2.503344732746994E-002  0.181532856336030     
  0.257245879918317       0.255043032099974       0.262132675364081     
 -0.457760528021752        1.49307877647740       0.349180875996232     
  0.207084342089529      -0.371110951188913       0.690149243121537     
 -0.955855133557456       0.222593211603185       0.410644515509175     
  0.130448935158975       0.324100748216273       0.218737628572369     
  0.506913198400022       0.373409570163531       4.883400985096160E-002
  4.696040191626920E-002 -0.224799519802186       0.335051986463692     
 -0.417328264284789      -0.541790736802610      -0.115758440372292     
 -0.147500514837220       0.159926748278337       0.172169326401610     
  0.135822557957903      -0.289973745085232       0.338964175760884     
  0.183797501962091       0.206293771938050      -6.811763995675237E-002
  0.589507696625555      -0.172256268360181      -0.141953735342866     
  1.436864191707378E-002 -0.128863162204445       0.435096042306101     
 -9.764724513421164E-002 -0.440301273413840        1.13591668488248     
 -0.760342803079556       0.221967879983604      -2.865166508622995E-002
  2.895373842333645E-002 -0.109045661308576      -0.193488045766487     
  0.294936318725266       0.350041018088351       0.877877865046830     
  0.497417483686105       0.393382499543268      -0.639925838692627     
 -0.242197654036134       0.788458105434700        1.19764217153161     
 -0.545078484596954       0.305134249581873      -0.338861771589640     
 -0.467357845324633       0.772110962479995      -0.335875788402161     
  0.133121952807036      -0.328492703678218      -8.263180955228826E-004
 -1.618878614323348E-002 -0.198378066947000      -6.553009625091182E-002
  8.204945193853130E-002  0.390635410869622      -0.124276011922477     
  0.230244870769900      -0.664879602855453      -0.768203977523555     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.5932365822433        8.46012403594005       0.133887498287902     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.01194838172089        6.56112209704536        13.0744212378409     
**************************************************
     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
--------------------------------------------------
  2.278646212945633E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98878917869346       0.245674054568285      -0.107845102351090     
  5.010006072827250E-002   7.98272863268285       4.883404981533621E-002
 -4.137126744412496E-002 -4.506043578814100E-002   7.96312098730739     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77032463418176        1.42217091039749       0.114340490058557     
   2.72578750387802        1.24219609426399       9.511812226214918E-002
   6.73575234587669        5.37636457330498       3.978632643393536E-002
   6.39777585246245       0.981660701849822        4.07544895086296     
   2.76471919523144        5.29179059575336       8.536508279373869E-002
   2.24248255253411       0.785700228727355        4.19656540219163     
   6.23956531991598        5.00831777073604        3.98531183730169     
   2.36333434961708        4.75196738496163        4.08008641761140     
  0.532667382023986        3.03238325891010        2.19828573547561     
   4.51434817536886        3.08783248297773        2.10589300341026     
  0.484102264053220        6.94104846010359        2.14383357965852     
   4.47947754728363        7.03443805683050        2.12940692359632     
  0.576697725714155        3.01168328018445        6.18984951485976     
   4.44988167880043        3.15660110233179        6.00087336269611     
  0.480308440644427        6.89441429756508        6.14484665740757     
   4.49316128829160        7.09758823495364        6.09630516268271     
  0.814325561572019        2.36085242877069       0.101027688297180     
  8.800591555783600E-002  0.929834583612525        2.41352290018417     
   6.70099938028473        3.49981545265810        1.60083382764188     
   4.09782115559224        3.32870422189251       0.177931442649741     
   4.77046059118369        1.09070860850478        1.76899674233347     
   2.39164212423989        2.76488690330729        2.45304133764691     
  0.247951146455650        7.27737599827074       0.186982697712079     
  0.890195885614608        5.02959354033794        1.72422251850655     
   6.41750209415158        6.79207651849996        2.32659538377583     
   4.74965392800106        6.64617113365154       4.660726191827706E-002
   4.14749809710844        5.03115525127591        2.46185413273464     
   2.59745556037998        7.31415946132964        1.75933151142703     
  0.215240526196271        3.51641374280269        4.04024987926815     
  0.291851702266486       0.831127323190462        5.67298938379095     
   6.56047164886200        3.47296314617492        6.36013120253501     
   4.92274455094298        2.84176938083254        3.94175195392011     
   4.71287901472092        1.19419174030702        6.45923825326340     
   2.48122211019318        2.68186669067123        5.51683174619158     
  0.925078762722439        6.64816356978559        4.17559060848511     
  0.910036395497666        4.96778411364199        6.54439594699015     
   6.45688513889051        6.83353790183007        5.73205352333252     
   4.31892233605500        7.49505386505541        4.18593522281170     
   4.16473822749754        4.99198798072422        5.74464164699539     
   2.58386620460879        7.39535205046276        6.51237795610693     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.110226917539     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.46524927887258       0.112917986792654      -0.164600260180355     
   1.30236638152509       -1.03885111205693       0.692151799712255     
  0.259039741718109      -0.345835234446093       3.563597137774115E-002
 -0.691102440140088      -0.450679825565391      -0.334344488454191     
 -0.522270614531018       0.245102140045508       0.775087453172276     
  0.345710267627152       8.489894948658672E-002  -1.14638764772014     
  0.111365413848075       0.383987082344068       0.443976180365698     
 -0.157785550423715       0.148545984373584      -0.331423426745042     
  0.243926701240230      -0.486417562626391       -1.30047416232435     
 -0.409414108506530      -0.659500959567463       -1.08072835153558     
  0.837356964604728       7.227985833778845E-002  0.140647528861460     
  0.112430114604001        1.01401218033021      -0.277609146557312     
 -0.797879090533487      -0.465957655190634       -1.12350465726032     
  0.732351990774209       -1.95248149055583       0.974170125431225     
  0.874434694669434       0.139952037716239       5.030508443932505E-002
  0.345150384897391       0.320644863393904       0.145108499717184     
 -0.476192708866840        1.39258799620996       0.208030283142401     
  0.181823382069743      -0.323919251394929       0.602800835876478     
 -0.885030074586413       0.249532854583205       0.182808670212394     
  0.180338916603743       0.258326481867856      -0.271000263072706     
  0.359135422714602       0.451156889721220      -5.608511786304434E-002
  3.014377432875671E-002 -0.329192249891090       0.419369459228744     
 -0.386466683778713      -0.511589187422430      -0.348820956261040     
 -0.285045026433363       0.177548801099891       0.128846340900713     
  4.713314309960358E-002 -0.208543336868817       0.270136813159425     
  0.359881234378612       0.184915668141249      -0.100835645319956     
  0.474603491701311       0.121139434045769      -5.537848925707087E-002
  0.148766997829733       2.167665012654136E-002  0.412229104463505     
  2.167592568309417E-002 -0.499504556661931       0.998332488976583     
 -0.616383307587168       0.271000581814474       0.248113183768558     
  7.339132054203101E-002 -9.504611389436693E-002 -0.126197983519296     
  0.334763839740985       0.319210149426184       0.836151895094875     
  0.496899008420539       0.345997756193469      -0.475315687690188     
 -0.210110831187155       0.691071953509064        1.16226166463510     
 -0.341877735512592       0.138227987850032      -0.368982963230931     
 -0.460832552583966       0.712294703414050      -0.319934159516698     
 -0.129791423305425      -0.196284890854264       4.145548050982387E-002
 -4.245812895585253E-002 -0.257017337704494       6.368539501423055E-002
 -1.276711841478367E-002  0.507789384240335      -0.237301053163516     
  1.242489194709510E-003 -0.547979716295530      -0.715194969661015     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.3878484260401        7.42993581757014       -1.39546752186673     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.78342398322286        5.40883852256540        13.2733525677069     
**************************************************
     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
--------------------------------------------------
  2.278646212945633E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97416514263303       0.125373327514837      -4.584138378525068E-002
  4.886880510502328E-002   7.92489476171485       0.216763815548185     
 -4.148141291546730E-002 -4.518040317812973E-002   7.98432173291507     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66426691529642        1.42398661816096       4.134945554325196E-002
   2.75769036873182        1.20221111275828       0.129257033413843     
   6.76395826748417        5.26753911723390       0.140300067398638     
   6.47374918553569       0.993805652615339        4.01789771702497     
   2.65292901325514        5.36042084242019       0.163688862743321     
   2.45630282890780        1.04542756358637        4.17312460307195     
   6.39359011266472        5.05836150041959        4.11068099429410     
   2.48055167239026        4.81828536125085        4.17693214006364     
  0.584297917718583        3.04870783205971        2.07632867190443     
   4.44525610361072        3.07765220129900        2.02190396562986     
  0.613220796608418        7.05535306070164        2.23635981618928     
   4.59909526298613        7.09786197496563        2.24332536539020     
  0.478545585776546        3.04610846204565        6.11711379139046     
   4.48889509347278        3.13753777316474        6.06595034882265     
  0.625731916089508        7.08666402378146        6.20839376723534     
   4.62357547593255        7.07065975061741        6.24776708574771     
  0.775887297957673        2.78772196731817       0.138193453197428     
  0.354860416547043        1.06449783486991        2.54154429700771     
   6.60435941583924        3.43389878566763        1.82431706263477     
   4.06884811557055        3.42506138452687        8.00662579853116     
   4.79448882415964        1.18091402020567        1.70272915074306     
   2.53630650218076        2.87520057678153        2.58615886409964     
  0.170268584971762        7.34831697985875       0.384740211176128     
  0.735829441686923        5.08169380704404        1.81442087004758     
   6.41228410025762        6.88980257422199        2.61889695910379     
   4.84505938593463        6.63542382781930        8.06920655283827     
   4.30627849578452        5.05765333835367        2.49594989621659     
   2.69974025096228        7.23714534847999        1.87384964210924     
  0.297314007273340        3.45931045294241        4.12098262380050     
  7.733303446023460E-002   1.07028704420063        5.86497103490804     
   6.51622697685798        3.39331709647258        6.35327625197336     
   4.63277376692637        2.90390505312984        4.15288781469484     
   4.69423300708651        1.18574779447921        6.44509268547318     
   2.40679953607460        2.78484074535430        5.84705328171466     
  0.998264431761090        6.82592210622376        4.15296546345154     
  0.910295204446527        5.09159015961152        6.37711021405961     
   6.62347073724080        6.82229902700924        5.80569308670358     
   4.37981698650101        7.54537651785396        4.37245435143492     
   4.26936506076019        5.19211434589206        5.85695195383843     
   2.57398170067347        7.40661614742409        6.70045062425577     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.287533409079     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.225216500236808      -0.138779286683764      -0.133047818809132     
 -0.179786839597847       0.588869626221951      -0.512279725996503     
  0.143391810622215      -2.629271931723274E-002 -0.115609786327902     
 -0.597713370476402       0.204814895555004       0.158452300706154     
  0.233151834164305      -0.351632514455991      -5.178707578837644E-002
 -0.161272139135734      -0.198750174375845      -0.113786284509870     
 -0.210177969742030      -0.501448058078494       0.127049703789161     
 -0.340906735513031       0.434403840859309      -3.707393397281813E-002
 -0.275531627854834       0.499775961144703        1.33835983894634     
   1.12630508246417        1.40924477983907       0.883643087055293     
  2.175604045804637E-002 -0.130017158916250       0.805315084071066     
 -0.873623377610738      -0.447426771687577      -0.116928268347587     
  0.479338315839376       0.455947721302898      -0.176882003961798     
 -0.300163208442685       0.172425990148543       0.658438771705651     
 -0.640038842305293      -0.890885053281136       0.192204895383440     
 -0.200780695195716       0.692967515821952      -0.572863437621371     
  9.512130470530121E-002 -0.388315992898125      -0.195476923758517     
 -4.449852295433727E-002  0.102955138022302      -0.584063710058308     
 -0.311517394071216      -0.354918990071063      -0.346688530559748     
  0.275749096696506      -0.428087427652813       0.388927264719588     
 -8.593927701646328E-002 -0.207895363517605      -0.136820908251992     
  -1.03504111069099      -0.250947877457561      -0.936622717199869     
  4.175042196049185E-002 -0.180322924139858      -0.410880017189227     
  0.367500178765647       0.243795198671958      -9.119570409491429E-002
   1.17690639062534       0.145410959253738      -6.612624528911389E-002
  9.920116598199924E-002  0.201580005788785       0.822247099147833     
  5.486645682754912E-002  0.248812640261236      -0.171488398357612     
 -2.880788470487076E-002  0.391823112926515      -0.195512847709949     
 -5.098496535886770E-004 -0.188723280987558       8.785068324846539E-002
  0.488776567547431      -0.157217189111383      -0.284437743132529     
  0.422415970522346       0.467070247691493       0.347169305769994     
  0.826045062135277      -0.310266965501429      -2.864345216572418E-002
  0.424503070168994      -0.304423565565942       0.216713028312198     
 -0.142693592775486      -7.554712091764772E-002 -0.231641846197398     
  0.243088260256389      -9.634454637894281E-002 -5.118795350327587E-002
 -0.150183273687899       0.250242372615719       0.610798384670201     
  0.184766232504004       0.129632069922687       0.172885288367264     
 -0.128822425055598       7.499370704579464E-003 -0.234449326056428     
 -0.201425114084561       -1.00029500080370      -0.532512749927738     
 -0.599656673003962      -0.111120554783596      -0.438620692513704     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.19800237190566       -1.43412389259909       0.465743788908557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.05438788065202       -14.4786345268000        4.54150927059101     
**************************************************
     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
--------------------------------------------------
  2.263656216162663E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96736490019188       0.126478673061234      -3.727468685432567E-002
  4.881021414466345E-002   7.92535135387360       0.228677565916848     
 -4.149113825454583E-002 -4.519099574742227E-002   7.98619366134595     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66576592138645        1.41940291536863       4.065908691702508E-002
   2.75554638629277        1.19951123378517       0.131032831740130     
   6.75880835875218        5.26667603048548       0.156512994525892     
   6.46894437884061        1.00349769620011        4.01919185444998     
   2.63490690141103        5.36258918575706       0.174483232448140     
   2.45757278148772        1.05049929107776        4.17229868916666     
   6.38271036357047        5.06249846852634        4.12544120005852     
   2.48695752944289        4.81009289732049        4.19913123093633     
  0.585634786148471        3.05432218250431        2.08776647200117     
   4.44752934017032        3.09366579822705        2.03643952319964     
  0.599610458908412        7.06360583233910        2.24946763696061     
   4.60508841243239        7.09753101641110        2.25253955694792     
  0.481736649883081        3.02472490411269        6.13176896859261     
   4.48384938719210        3.15069933303231        6.06581994134082     
  0.637726730433397        7.08272371549120        6.22282627699493     
   4.62209639911804        7.08759966433653        6.26195047263998     
  0.780793441855395        2.78973634209082       0.133127389951504     
  0.367745033697100        1.07679318418958        2.56067274645647     
   6.59542978208200        3.44000860873866        1.82574947415742     
   4.06630825319175        3.41407202387910        8.01842029902206     
   4.79733943815389        1.19436443182491        1.71006429550402     
   2.52263379088513        2.89998270224273        2.58763170050197     
  0.161236111380717        7.33120098753394       0.400085485146896     
  0.776059280459980        5.09630114239980        1.83896175075201     
   6.39850367786833        6.88582886453818        2.61576122811307     
   4.86620757046609        6.65131470726025        8.09242844974306     
   4.29306806360508        5.06763952805004        2.54719783908378     
   2.71992878547989        7.22104272421425        1.86491778747791     
  0.276659964331310        3.50884145724615        4.13836718957467     
  8.353087219956198E-002   1.08376713489081        5.90235038881429     
   6.53402177215189        3.37457076768699        6.36213100573910     
   4.59855675640555        2.90103076818169        4.18931072839179     
   4.69188646840401        1.18245479668166        6.45939491218639     
   2.44268350337844        2.78415068228064        5.84565604599294     
  0.983457555201005        6.83660277880034        4.19238091403316     
  0.902876143266697        5.10707297751671        6.37957415843461     
   6.61091940039291        6.82441948009380        5.82563125234837     
   4.36006109170723        7.57332827151901        4.41758545384193     
   4.25728996000004        5.21195354662293        5.86694084957262     
   2.52076111279678        7.41400353303152        6.69148152718738     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.168256288096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.398503174658250      -0.131605840239697      -9.452845602976713E-002
 -5.853511248954629E-002  0.642515296110928      -0.520887581621501     
  0.189106561625026       2.762797216804709E-002 -0.190053321519242     
 -0.572304747850579       0.118080726936414       0.335552219843548     
  0.360763460603781      -0.408703062130915      -5.813264339668246E-002
 -0.177435451514170      -0.190670308782302      -6.758647216737952E-002
 -0.166685192117199      -0.363651032206985       0.237736172445065     
 -0.559587454084454       0.632569606502086      -0.119723420301677     
 -0.250338326034636       0.654037352844919        1.21753852775494     
  0.980806133619200        1.26973794817985       0.786440181463550     
  0.287561788969025      -0.279443548749878        1.05013589577199     
  -1.16118599920935      -0.367966893570829      -0.188100239424820     
  0.702911337327323       0.891356569521161      -0.351916042385075     
 -0.238077482666113      -8.153476023677293E-003   1.15059125534468     
  -1.10271003407069      -0.762844301987301       8.242547340560798E-002
 -0.217805134706119       0.587349485022451      -0.271723271243991     
  0.118632665951590      -0.349466045693676      -5.744580772981991E-002
 -0.111713623411332       5.621773959672433E-002 -0.635546486941608     
 -0.257762219412007      -0.323704462234437      -0.231382044347898     
  0.246688036832083      -0.223963831505830       0.234953666504302     
 -0.106546757025875      -0.348864508568518      -1.891479146474359E-002
 -0.860597696299218      -0.385094934176757      -0.907147320473360     
  7.005557634991839E-002 -0.103923490736111      -0.477226014051700     
  0.112872209291975       0.110293878584523      -0.171356563435287     
   1.44301066194134       0.179140891798473       0.128361486874985     
 -9.427699968254953E-002  0.169195951621019       0.663936086634063     
  0.227386579711008       0.255758303991101      -0.297645512787895     
 -0.250293520999255       0.550559553453231      -0.129663164280394     
  0.161952988709281      -0.534890227442110       0.123159379311899     
  0.409884871466490      -0.439733615576362      -0.540059136810745     
 -4.536976534911315E-002  0.553260833851197       0.351423169742383     
   1.01327775878699      -0.290077056492858      -0.360472762242854     
  0.420930609050944      -0.329202291904055       0.230376951874377     
 -0.580144285760574      -2.264711679270034E-002 -0.141253036897915     
  0.223924947584595      -8.335857744271669E-003 -0.413471048988347     
 -7.965883657588760E-002 -1.221301098026380E-002  0.770949838606166     
  0.342394154296813       0.210805294581696       0.114939601699005     
  7.454204080554930E-002 -2.601304368813637E-002 -0.623733613571523     
 -8.437185903748418E-002 -0.987111141238618      -0.427582990757935     
 -1.524067718378300E-002 -4.803727785848486E-002 -0.185549052317200     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.795682261998596       0.573334871053049        4.38848527112680     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7221116890972       -15.9383845673358        3.49416669877782     
**************************************************
     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
--------------------------------------------------
  2.263656216162663E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95968576342609       0.126899204819430      -2.827479806271058E-002
  4.876350865287690E-002   7.92608772636191       0.238629809363074     
 -4.150443901672132E-002 -4.520548256827642E-002   7.98875378543674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66579144274666        1.41449840085690       3.833518819034641E-002
   2.75327944928443        1.19758799355777       0.131495466886323     
   6.75303764703479        5.26596629305971       0.172584715912351     
   6.46263545531088        1.01324643451506        4.02167179326385     
   2.61730253389986        5.36472186336689       0.183977510940124     
   2.45839779987222        1.05580628338251        4.17208285030003     
   6.37080787856936        5.06539100871434        4.14052997737667     
   2.49315928436191        4.80294892397420        4.22088591148509     
  0.586389487767281        3.06267516864893        2.10344337108675     
   4.45400978433172        3.11320545604289        2.05485946739483     
  0.586509408759738        7.06960945940930        2.26473464860516     
   4.60587378634984        7.09409826320636        2.25919289809937     
  0.487569092811044        3.00666283177562        6.14463096936885     
   4.47665869033154        3.16258070728022        6.07055963441871     
  0.645117593773057        7.07686134938926        6.23624113534877     
   4.61874950582029        7.10772457614658        6.27327975654927     
  0.787994556232397        2.78760456299087       0.129124899840479     
  0.379334507256818        1.09072392158434        2.56825765498420     
   6.57803992926831        3.44157872825209        1.82129043710120     
   4.06749912596447        3.39904255794447        8.03643917034022     
   4.79924324395322        1.20512469019148        1.71590234160603     
   2.49844260885172        2.91779332692687        2.57643701805996     
  0.154267412929745        7.31238067430366       0.408300661920449     
  0.817115601356521        5.11382543253962        1.86390677078725     
   6.40478274844203        6.88523971443503        2.61345407335158     
   4.88625332829610        6.66860548386073        8.12409563207909     
   4.28065768835765        5.07846063580243        2.59069206340258     
   2.73776408408999        7.21290275442141        1.85400065974850     
  0.259236387338858        3.54896130273435        4.15574153918457     
  9.830164245354150E-002   1.08851630851154        5.92884197059676     
   6.54642687514475        3.36316267554165        6.37611337722071     
   4.57830798578421        2.89273490479931        4.21535388826437     
   4.69374510145205        1.17590654063559        6.47583732616710     
   2.47213314323276        2.78347871134367        5.84542086976663     
  0.968534072444946        6.84913572469231        4.22370115375267     
  0.892845282815471        5.12254350064700        6.39279464020017     
   6.60400870178965        6.82745796480642        5.84657255083211     
   4.34059326801433        7.60071173038279        4.45166357993158     
   4.24384317420500        5.21547256353032        5.86904312995945     
   2.46599481552409        7.41984483852143        6.67929657082107     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.048969341886     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.526304197828769      -0.146359207139738      -5.380705119383693E-003
  3.694924783104294E-002  0.711025950643131      -0.489416950909101     
  0.219346451922015       8.720585507996549E-002 -0.283814767521660     
 -0.528266815671490       2.045182490645975E-002  0.442686919775134     
  0.471987976866624      -0.474655837866520      -5.969132789460025E-002
 -0.256103166814643      -0.165039072829013      -6.446100969402248E-002
 -0.139746246397492      -0.184933519881736       0.364977982296809     
 -0.783907101191410       0.777353258330358      -0.200945739935072     
 -0.315468353432826       0.728302265981273       0.974480643428789     
  0.776577947063665       0.993166302707732       0.637123958441319     
  0.473719801808956      -0.330122494714540        1.09775842255273     
  -1.05329292072797      -0.238333149716981      -0.209968119433378     
  0.797861975220522        1.22977043363686      -0.438716926623576     
 -9.747201882871623E-002 -0.191453542459758        1.54255924014446     
  -1.66217129370194      -0.651413470804684      -4.352024086752805E-002
 -0.181186153993385       0.306054140466836       0.100202470742974     
  0.123709650855986      -0.275733594011388       9.791551701683190E-002
 -0.183165445196775       9.319552777932349E-003 -0.627910869052258     
 -8.450325399002420E-002 -0.254236769176957      -7.744304638657688E-002
  0.186167922331866      -2.432063046607500E-002  0.112152946585376     
 -0.144146558770168      -0.387579706380998       0.110327533254438     
 -0.508100412502954      -0.448725130095903      -0.764471816684502     
  0.126527350794810      -3.566658343577290E-002 -0.477618276917027     
 -0.118423289033692      -9.195432775564254E-002 -0.216626865749736     
   1.29438195138710       0.186375785279119       0.280261088664548     
 -0.293279396816597       0.131779231933546       0.366702661759019     
  0.363672066439161       0.220299545380537      -0.383066789554342     
 -0.470120504881587       0.643254154408030      -5.525018674838279E-002
  0.307045655703076      -0.803935010386912       0.109747716308402     
  0.309080421377433      -0.588628522855517      -0.735192935644598     
 -0.328610264487181       0.587893218761347       0.334679791497819     
   1.10634834337909      -0.256256649794727      -0.690489964397145     
  0.369338900829723      -0.269377487552281       0.198877139961939     
 -0.967313769021991       7.604056742771443E-003 -7.112817107931137E-002
  0.248246669161334       3.641603258919903E-002 -0.632925653844648     
  1.229084188960087E-002 -0.269540619173081       0.844774920605932     
  0.457907299217050       0.245692571292178       2.236373084539905E-002
  0.267109617256982      -0.106901499942260      -0.916291187102074     
  3.845058405903767E-002 -0.786875803088167      -0.273703077724023     
  0.647124079291555       3.336970192845322E-002  7.893673335669506E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.91382803340145        1.96891888795129        6.71992160441404     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6211648231581       -17.3648069343552        2.39496123931925     
**************************************************
     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
--------------------------------------------------
  2.263656216162663E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95269317462119       0.127664050013004      -2.024958740338607E-002
  4.872109434794260E-002   7.92646402697422       0.247310190629846     
 -4.151920477010304E-002 -4.522156501687705E-002   7.99159589030637     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66584382030344        1.40946168002301       3.456033044945511E-002
   2.75155760357105        1.19615965592787       0.130958506237303     
   6.74846177352467        5.26432128523950       0.187106084584043     
   6.45612936648511        1.02361095603355        4.02367881741040     
   2.60081206392493        5.36621875920534       0.192046084318156     
   2.45822401422399        1.06173448460112        4.17097980152194     
   6.35948418453334        5.06819260307049        4.15543012026721     
   2.49831599716260        4.79717123309613        4.24105846561113     
  0.586618159881016        3.07306322374148        2.12375946403639     
   4.46349326100176        3.13607598034748        2.07532843917529     
  0.575010774861395        7.07455020597877        2.28314137496753     
   4.60393112502500        7.08889230586786        2.26320184700737     
  0.496095212915207        2.99306999965496        6.15512365564735     
   4.47098082466541        3.17471825847992        6.08072714821302     
  0.644852516051119        7.06821754216931        6.24899933512263     
   4.61401519286682        7.12792615840564        6.28346822961251     
  0.795728601705856        2.77963663499849       0.125811613339514     
  0.388674053953243        1.10473543152695        2.56657117896243     
   6.55731377001580        3.44022628987027        1.81534324788942     
   4.07349196630429        3.38605626581334        8.05789335511474     
   4.79698445865023        1.20939451248517        1.72379772907340     
   2.46827091228343        2.93093515846555        2.55485889465259     
  0.152365465624787        7.29248322651960       0.409305991627698     
  0.859307888363789        5.13045346872110        1.88753647981889     
   6.42880137194990        6.88808122954011        2.61634381665935     
   4.90386124938241        6.68757873013938        8.15923689393551     
   4.26991424530525        5.08980977605679        2.62629197769634     
   2.75069775924622        7.21742318199575        1.84117297820613     
  0.248148539977618        3.57621037105348        4.17235509852581     
  0.119513474735454        1.08305580831975        5.94600639557693     
   6.55022441509379        3.36060956344537        6.39571934218580     
   4.57371521501831        2.88028253390309        4.22792108768453     
   4.70197938578136        1.16438350260953        6.49649264634511     
   2.49129722294698        2.78422303270562        5.84632110646266     
  0.956048772115019        6.86119399750599        4.24461769065130     
  0.880532574156058        5.13596624123561        6.41904447375639     
   6.60431911251144        6.83423073711610        5.86916332637636     
   4.32641650522002        7.62495482020439        4.47081610539035     
   4.23140803696735        5.20777866740828        5.86640235818115     
   2.41986565103787        7.42474807279228        6.66743954099833     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.982063208430     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.597495604172799      -0.158288606318767       0.128601279603211     
  9.198114208224889E-002  0.805654002131686      -0.412515351998603     
  0.233637975422806       0.135564429903332      -0.354996272590069     
 -0.481125618075579      -5.949240415576443E-002  0.482442340617738     
  0.557007555384689      -0.520996566944113      -2.208383539075269E-002
 -0.346991976873204      -0.130702201458354      -0.103175360917939     
 -0.108983138696827      -1.974188657000583E-002  0.475184066232937     
 -0.978936133653137       0.863668800300075      -0.311393322209277     
 -0.466046601948037       0.730891993412491       0.631582657357175     
  0.548132760019614       0.589170805877510       0.445632626632703     
  0.619174580095372      -0.327881331088870       0.940015483150797     
 -0.682704334948122      -6.495287124288585E-002 -0.164921832787810     
  0.737947805602799        1.42386343365846      -0.430138908197258     
  7.227211713286623E-002 -0.408454789859683        1.70741672662941     
  -2.12738476196292      -0.508997560756968      -0.180055474894220     
 -0.123747871191475      -2.236277788005183E-003  0.392882709391925     
  0.103301252360661      -0.179378423990089       0.205002041249487     
 -0.254050441964434      -4.789374256016465E-002 -0.565891017047633     
  0.186554030080295      -0.150647217194839       8.334646043998982E-002
  0.118128633518059       0.139204567181663       2.322240641745541E-002
 -0.157242793687986      -0.307346644309991       0.211231799623822     
 -5.425655703126010E-002 -0.469535887288252      -0.519054330856016     
  0.204970330364098       1.333576363018499E-002 -0.436044215708457     
 -0.322634015428260      -0.272039220854740      -0.224717440769414     
  0.806870246116522       0.169242051985772       0.359584399478774     
 -0.446461355773207       4.810923970035958E-002  4.345319388065003E-002
  0.460279270086404       0.193452178329238      -0.429957495218604     
 -0.640518784611055       0.627375336324752       4.837667268664459E-002
  0.393877686360626      -0.968127164631841       0.118755242301896     
  0.173455750834860      -0.585662169333306      -0.884820008378358     
 -0.415098301078316       0.565354818230328       0.275185544893981     
   1.09379169419035      -0.189488420062404      -0.842989930371240     
  0.266536073311821      -0.128873985362003       0.108275816910047     
  -1.18473750117803       2.010324360918823E-002 -3.641391037727613E-002
  0.286775020247597       3.706796526017904E-002 -0.598737987917276     
  0.103779477943599      -0.487451763318916       0.809540225899585     
  0.522005193179418       0.212016676678859      -9.454458164090390E-002
  0.423366528284101      -0.222617420806725       -1.02750376257133     
  0.162932478892702      -0.453003653717254      -0.105865437326218     
   1.22005692611776       8.000827389176327E-002  0.263803926366316     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.7558964868282        3.73421754148095        5.49256575665261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.8988400412316       -18.8995852106880        1.29806690460864     
**************************************************
     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
--------------------------------------------------
  2.263656216162663E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94556205147555       0.127090909963027      -1.171185340298653E-002
  4.868942630733931E-002   7.92708737793293       0.254209843332909     
 -4.153172631585975E-002 -4.523520313683056E-002   7.99400603120662     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62322107538137        1.35786838497568        8.02493961054535     
   2.74972199858423        1.19572919780217       0.130323108796961     
   6.74492041038501        5.26080675452960       0.199317889266077     
   6.44806150385006        1.03208830698773        4.02581512654967     
   2.58595888394824        5.36600983232413       0.197974501277171     
   2.45703582293689        1.06674100282796        4.16896772133568     
   6.34759818914049        5.06958039223800        4.17114817097491     
   2.50217772735790        4.79241176953370        4.25909562668393     
  0.584654281305980        3.08651463037773        2.14689476729600     
   4.47485499948304        3.16027768947524        2.09788367693954     
  0.564631734470313        7.07843648110013        2.30249883046003     
   4.60086361293174        7.08362388393413        2.26696033128605     
  0.508147580062074        2.98461458018401        6.16337892629298     
   4.46585617479894        3.18480406437956        6.09732692152380     
  0.634767975165183        7.05795118172036        6.25935074770596     
   4.61022819619778        7.14638917579770        6.29343796590868     
  0.804709909143718        2.76849645386625       0.125039743024890     
  0.394597424881241        1.11786488769171        2.55573019677196     
   6.53736215430356        3.43512375382594        1.80957869445907     
   4.07979271465243        3.37513940233192        8.08146614462189     
   4.79305242631162        1.20762259692226        1.73664391417620     
   2.43810299452912        2.93775342102847        2.52743449431788     
  0.157963850855407        7.27432259380071       0.404098209727397     
  0.896866486932140        5.14497308750414        1.90550706062785     
   6.46437625871804        6.89330528303472        2.62427399584035     
   4.91587188962681        6.70468635614715        8.19308391289279     
   4.26449768653722        5.10062132674643        2.65532946780960     
   2.75368642636400        7.23303055563223        1.82727479268333     
  0.243250674941502        3.58993973126987        4.18937104129002     
  0.142908761270711        1.07044469001968        5.94943991154091     
   6.54546637861552        3.36678112948785        6.41837428568074     
   4.58370219632171        2.86485130997403        4.22526049704904     
   4.71475806400457        1.15109436080935        6.51905928192256     
   2.49944489790905        2.78458440343401        5.84690433148702     
  0.947190758914352        6.87064681095464        4.25555129005469     
  0.869612623924153        5.14437950880085        6.45569418104640     
   6.61424167399466        6.84255742798935        5.89002266952225     
   4.31914952540015        7.64568956194736        4.47489933823720     
   4.22040374224267        5.19614876854212        5.85964467804168     
   2.38966740188164        7.42954299196485        6.65629118445532     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.995669368662     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.580204386073578      -0.159579348726229       0.300872470947258     
  9.446754473101229E-002  0.863965883013059      -0.297801172731543     
  0.244714251640117       0.152680302011771      -0.369214687765085     
 -0.409725067912873      -9.555125073547152E-002  0.451946349928497     
  0.606607829475143      -0.488076403074408       6.082575330472755E-002
 -0.449368417117771      -0.124817588114218      -0.185185793272384     
 -4.982403743951944E-002  0.101379321935176       0.544410936425026     
  -1.14811979679054       0.924519950675384      -0.460180658084712     
 -0.640467470447237       0.631181581799603       0.248279796139213     
  0.298975584996155       0.104248874335712       0.225591917482349     
  0.780922872119733      -0.282401721898048       0.647604077115694     
 -0.307153187451590       0.150101193227210      -9.870230281061551E-002
  0.528464007330812        1.47839837561069      -0.348075813269441     
  0.247684021578342      -0.629047588125305        1.59011960526514     
  -2.20628700886665      -0.299247641118271      -0.248223962666969     
 -0.102473454066745      -0.272119610075783       0.529333753662387     
  4.358876370444353E-002 -7.561532099656820E-002  0.200346175091209     
 -0.316799340047332      -0.106348155665287      -0.463397643990255     
  0.520823950897567      -9.044091664400506E-003  0.210844766620022     
  7.174621361485897E-002  0.261491000389255      -4.929636846959422E-003
 -0.141865127427771      -0.181661601167844       0.249556704072154     
  0.383717374276199      -0.443315515538559      -0.207391009981383     
  0.256131962214222       5.639995077929379E-002 -0.352246880515853     
 -0.487958506368317      -0.417936773014873      -0.182861736654532     
  0.148914619336012       0.113864939004113       0.386263897240107     
 -0.520685293767892      -4.812632360842330E-002 -0.253070064143104     
  0.494571116249449       0.204006149531704      -0.436811996060940     
 -0.674726683438499       0.504059167436487       0.175569586148512     
  0.417354258587390       -1.01550133800401       0.139102414912095     
  2.124002366779099E-002 -0.496027073102493      -0.950225320951530     
 -0.385425500240525       0.493292498003718       0.197764250931647     
  0.981498663831784      -7.854554363111840E-002 -0.750136958326780     
  0.143397333613133       3.410550247250763E-002 -3.275095859025505E-002
  -1.15292483938805       4.933069408647520E-002 -2.151775328200081E-002
  0.337544900053659      -9.626224469616692E-003 -0.437072378948263     
  0.160272358063144      -0.594414543159460       0.672831670323405     
  0.349551909523379       0.112536138421681      -0.191204801068131     
  0.553450815564228      -0.365237287411770      -0.930477571731743     
  0.290813607739340      -0.103647143189578       6.449520630237685E-002
   1.58037144110438       5.745962029229584E-002  0.340357627140803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.7746626444856        5.65001479234773        1.06613159704440     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2569024814999       -19.8333231690758      -1.021491828186450E-002
**************************************************
     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
--------------------------------------------------
  2.263656216162663E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97208960877983       2.881277019217346E-002  3.332189339374924E-002
  5.139854893371480E-002   8.05213362366583      -0.117980593411818     
 -4.030955397914180E-002 -4.390404696520522E-002   7.75876290741616     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.69249612716740        1.48669094316415       0.151195520483319     
   2.77549005647634        1.38629651733639       8.532605564089403E-002
   6.79785817241472        5.38474695677310      -7.268832232842476E-003
   6.43168818038564        1.00961766698157        4.11153958202211     
   2.70322699590682        5.33384329688977        7.66305120867236     
   2.37805705434842        1.07168373476237        3.88367360123052     
   6.51868792383260        5.05009469314977        3.92344881991495     
   2.42455258399122        5.01261762600178        3.85665239156425     
  0.658634093268320        3.13336204135447        1.98583931801654     
   4.61458301503623        3.35107414383510        2.00078557305001     
  0.591311522688209        7.22271686045394        1.88923350006363     
   4.55355469004712        7.33925483637088        1.87838122504037     
  0.671909268559026        3.21793335892024        5.91015018245056     
   4.59287946805645        3.17717480785096        5.87298909693528     
  0.604736841263968        7.22902764374060        5.87115600384912     
   4.61561172508523        7.27617475064987        5.80999260096396     
  0.971972314529639        2.73343331376053       4.776412130507957E-002
  0.235778225898043        1.22568776340077        2.38032289279088     
   6.74739503838731        3.54312215102894        1.64813744917170     
   4.34037016727053        3.46707336935290       4.048680391254936E-002
   4.85514224319467        1.39228457154656        1.71044700356211     
   2.60561933654410        2.91240398147131        2.34276373656753     
  0.122114700292667        7.42799508070514      -6.899728854675131E-004
  0.946123810483302        4.98049644121093        1.61409361856297     
   6.54783471577313        6.82898694920059        2.21771849493920     
   4.88645808913284        6.78723215146561      -4.914165793423249E-002
   4.36196517183993        5.19339550665939        2.10625095500386     
   2.63159609993178        7.43566799774174        1.49187180730131     
  0.374875607552479        3.58203888665417        3.96585376650404     
  0.355965322393030        1.00550967683656        5.59592742886049     
   6.74376976858614        3.40320650387979        6.05620658538128     
   4.96544890759398        3.06775143822048        3.90311766080939     
   4.82591717692937        1.22785931049019        6.21123435200405     
   2.55354749783689        2.89288916777383        5.59713201294516     
   1.05090030558198        6.87916878544553        3.83307080566391     
  0.859447230282415        5.37335653056750        6.12417866401394     
   6.47329850646538        7.06699216905056        5.47729512640416     
   4.33975854521440        7.61001353977780        3.83044184680581     
   4.45628030195181        5.18722921993263        5.62001462720361     
   2.70699677299755        7.47319310086866        6.06679041651337     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.970409260815     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.181879967187115      -0.139981669068136      -0.162891998936410     
   1.06129584558196      -0.702013028349871      -0.493206978757868     
 -0.863397250148317      -0.262072498674441       0.394884256293692     
 -0.206252918207885       0.285539391982664      -0.597911820782047     
   1.07858665712869       0.307978974723101       0.615612889611484     
  6.454132789203094E-002 -0.474710529940354       0.893511392270239     
 -0.802908414854228       0.633691528119745      -0.106129078189638     
   1.03592821737802       0.230938094223766      -8.567576254215123E-002
 -0.405828684603153       0.556764254585698       0.193107836458470     
  0.295755207330600       -1.20261406698887      -0.550992262699725     
 -8.475918325162458E-002 -0.637516497029650       0.471021287548288     
   1.25251343806052       -1.18849097719127      -4.714512276512338E-002
 -0.357710336518577      -0.670617540424705      -0.632631934434203     
  0.342671736400006       0.864229758747703      -0.383996920479832     
  0.408046084777789       0.128324913804611       -1.17221395134158     
 -0.622505508504559      -0.807043121337568      -0.121936575717836     
 -0.707932251359032       0.345698701082155      -0.110562492578905     
  0.376801780627246       0.225910445188068      -8.132799210095924E-002
 -0.521789339168925      -0.133786535458994      -7.660204565073629E-002
 -0.349858324798157       3.405330366623972E-002 -5.398568463566139E-002
  6.125569594207111E-002 -0.545439693334140      -7.267015138923977E-002
 -0.513777518745926      -0.269403808652868      -3.702376193052669E-002
  0.280596953231558       0.463256740775419       0.125666711496375     
  0.382169597130281        1.00594690616267      -4.567498362162296E-002
  0.520686529351752       0.627991789749582       0.204937423162631     
 -0.239001707984579       0.840635554870671       0.493433724900546     
 -0.595955273176909       8.872112356843216E-002  0.883691557050411     
 -0.676551310090367       0.548847021091966       9.504706675808197E-002
  0.743404847591565      -0.253986415968727      -0.233475824516273     
 -4.622666211469843E-002  0.645290505782085      -0.141758434018282     
 -0.506239778232588       4.343752089553331E-002  0.929920193381163     
  0.244850302723077      -0.279350529743219       0.462684465474880     
  0.229719360666679       0.214823286778426       4.166175998630949E-002
 -9.994903815940043E-002  0.209848690038566      -0.207786413575275     
 -0.444769939981171       0.483723717131466      -0.173522487210136     
 -6.808706464772445E-002  -1.01476265742119       0.150575128309950     
  0.794911262867793      -0.337721036262123      -0.198860519687154     
 -0.179261444263117       0.437129740386029      -0.102790140347598     
 -0.529324156770235      -0.519404136716241      -0.531894890907886     
 -0.200245536125301       0.192205924278293       0.458977487563933     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.4284610783244        12.5686244200660        29.0993258560002     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.523173811822479        14.5467590969826       0.984146743214975     
**************************************************
     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
--------------------------------------------------
  2.260854881568993E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93062361714625       0.178350696667225       0.103486106897199     
  5.101277666960104E-002   8.10266241447169       1.855707334497666E-002
 -4.123654109035355E-002 -4.491369559235005E-002   7.93718892580022     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.93401526245733        1.68599816454833       0.442711546846099     
   3.01264111849461        1.51312163786057       0.596389581485992     
   6.98000874433284        5.61085660199322       0.608079873393738     
   6.43360873057926        1.18260178100983        4.51583545863963     
   2.98924716388416        5.63165924756147       0.407399510862488     
   2.32731358473708        1.15910394238792        4.48781648116736     
   6.46956933009112        5.28657179820200        4.45500853404085     
   2.49354420143552        5.09650882538379        4.37238046581416     
  0.780252492097750        3.23652394296768        2.48804420445719     
   4.78771016069305        3.35031042049418        2.52965122132252     
  0.795837862733415        7.45149194433063        2.36640115086392     
   4.76264328083286        7.47091117096239        2.56359210095740     
  0.673492656082805        3.26901211694063        6.38314704610859     
   4.61988745968081        3.32203261299056        6.45423878609914     
  0.801896283320995        7.32315707751643        6.31851949374149     
   4.75425967318140        7.38148604048733        6.45813245549414     
   1.05287340844454        2.90019406095901       0.522146801888637     
  0.405733307489871        1.19046828847124        2.77071354740223     
   6.78409697588889        3.83664568676040        2.34238439267634     
   4.30207260995671        3.64521868032361       0.522997680377938     
   5.08724836372849        1.50529023089426        2.07788829490750     
   2.72063925555085        2.96490003566266        2.80562710446673     
  0.394732104817406        7.67257031359824       0.444301135377723     
   1.13003328786933        5.62730824929969        2.08522857816287     
   6.59889316439630        7.31622762330801        2.97945261299685     
   5.02243777389845        7.08849954805951       0.583955847667817     
   4.35580318497108        5.30812592351372        2.76670593117440     
   2.84103855725480        7.87833105891918        2.29736254991084     
  0.459766234314929        3.64447423055536        4.41701822596400     
  0.341503290756279        1.06928112529944        6.02394135507679     
   6.75942494682639        3.71148595460668        6.73137889202712     
   5.13358832968909        3.11293047763959        4.51244196770719     
   5.00306773688568        1.36824015489184        6.76595944165361     
   2.58663674194201        3.04696397305564        6.14683916770144     
   1.16321081383985        7.15289266214142        4.35463654736064     
   1.05116108725657        5.39557331281633        6.68006394491390     
   6.64464690563337        7.05661757056135        6.23814914455641     
   4.45569636065185        7.89570171807981        4.49226975975085     
   4.25221676454378        5.33645278087524        6.09212299215716     
   2.80299158921497        7.72425837571440        6.84652338634380     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.352068829023     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.639023336159200      -0.523521778586283       0.359099368633008     
  7.237605715910625E-002 -0.345895616072787      -0.458828376749941     
  0.121274591387413       0.564908250231297      -0.626778370930514     
  0.357244701343037      -0.274489176141380      -0.164986937062129     
 -0.401727503387025       2.287794513577326E-002  0.273728548053509     
   1.22100414086696      -6.152201282382295E-002 -0.230142172096854     
 -0.281812193740534       0.105710628344438       0.573178483843313     
  0.632768355684659       0.408709770730081       0.222755113126860     
 -0.208177901639062       0.176134695651033      -0.428435633403013     
 -0.848278897788741       0.762482807560111      -0.513430236212649     
 -4.520718246743487E-003  0.112350548199873       0.735935941307821     
  -1.06779607018260       0.235919797852161      -0.237631097851183     
   1.17919721883629       0.313274333395897       0.369972199143432     
  0.294332699041784       0.389366007221748      -3.621985293912969E-002
 -0.606983786514759      -0.847028495268927        1.14515144577917     
 -0.718913051769167       0.409125630456805       0.370550850658398     
 -0.639822173358593       0.372819208296465      -0.315022018866245     
 -0.145889639236873       0.201308709974690      -3.077811105179407E-002
  0.199572947224380       0.208639236115974      -0.752926561995971     
  0.508366802413371      -4.018644601431448E-002 -0.463524938254132     
  0.225751146320053       2.710102158679279E-002  0.246900051731672     
 -0.426892324685813       0.155848469573187       0.263166232609907     
 -8.334863786881502E-002 -0.224758316896965      -0.179365121653257     
 -0.199339917972298       -1.29980533360813      -0.272100606166660     
  0.833357036283527      -0.966248978698383      -0.245383020818180     
  9.037572564444693E-002 -0.370598337310265      -6.703694865100329E-002
  0.398015181963963      -0.238452971257158       0.429607147923758     
  0.185998182181547      -0.107062618478105      -0.592070157059750     
  0.360942380126556       2.500826400247287E-002 -0.303034035134646     
  7.346176228830908E-002  0.878129618947675       0.116149500908593     
 -0.523080465405275       0.293456498747186       0.853461182238286     
 -0.440939663484112       0.462239410883729       8.284688367077633E-004
  0.120290093520566       0.385053323087969       0.190998193535821     
 -0.226058458407241      -0.393714938106991      -0.413309073411711     
 -0.107208268307427      -0.499793970323249       0.520542341013320     
  3.227416718503959E-002  0.237947848019281       0.148473055040545     
 -0.139202307278614      -0.136874363082121      -0.423144277073794     
  3.385902465154347E-002 -0.145608973720421      -2.491666211254794E-003
  0.503274582900076      -0.208545070628868       6.394257739572930E-002
  0.241115434377845      -7.594273475789913E-002 -0.195203301938415     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.13781897925803       -7.64921438164547       -18.1261094940620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.19507187897724       -1.72406810871136       -3.11690300728898     
**************************************************
     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
--------------------------------------------------
  2.260854881568993E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93471182686140       0.174743394508929       0.107340200592992     
  5.109835524174895E-002   8.11815581069416       2.091147036194576E-002
 -4.125030624966381E-002 -4.492868822167002E-002   7.93983843682007     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94011779840472        1.68285047033225       0.446067485279151     
   3.01810514835476        1.50832974398561       0.604124960789386     
   6.98133268394059        5.60867159858235       0.612275630399254     
   6.43329735402558        1.17383204124762        4.51300246787623     
   2.97479707824150        5.64603000300792       0.416782911590409     
   2.33258930144929        1.15428057878042        4.48547905472099     
   6.47026971958341        5.28736843927538        4.47430045111949     
   2.49867815680728        5.10715394814078        4.37216379074976     
  0.766263719784527        3.23400580143789        2.48316293735249     
   4.77944957570183        3.35249803372828        2.52790252704280     
  0.795016988485269        7.47723799894093        2.36832618896561     
   4.77122579540919        7.47072529100953        2.56674208336462     
  0.691700941694384        3.28846995100715        6.39116792681900     
   4.61967798978073        3.32386576390142        6.46756595825247     
  0.787481208915555        7.33549983520299        6.33656067780333     
   4.73684955871718        7.39509498102711        6.47636845352571     
   1.05146076729505        2.89627451759078       0.554737034538472     
  0.394667095943194        1.18858491700607        2.76639641336843     
   6.79373788126554        3.88196112066398        2.33694962704986     
   4.29595352066642        3.65594908369431       0.520489048344858     
   5.09188377895420        1.50118940965568        2.09026886356846     
   2.74843853567604        2.97273899706082        2.81752177171716     
  0.389504935302004        7.67950000462682       0.425521748308046     
   1.15065719033683        5.65098538893468        2.09825192085995     
   6.59657573017551        7.31102666057153        3.01418906075565     
   5.02065884199521        7.11932926008642       0.605720249748170     
   4.34312683181316        5.33427429281403        2.74792531286952     
   2.85390187873917        7.89224480475632        2.31160004510216     
  0.471863293924503        3.62445164584764        4.44192893333706     
  0.340303288946769        1.06472724402706        6.05808547261030     
   6.75039864465858        3.73220563822530        6.74856312451594     
   5.15130319178860        3.13297365940509        4.52332778199180     
   5.03684747549766        1.37405315299548        6.77713103112938     
   2.58502770452766        3.02506247042799        6.12814009697152     
   1.19261513980770        7.14904105231479        4.38394317207979     
   1.06588475084241        5.43112030651749        6.66019540010672     
   6.64686268068195        7.04980062957059        6.24225157297100     
   4.44433911731346        7.90440168894519        4.49463231957793     
   4.27540114238734        5.36615477029163        6.08486526748723     
   2.81714943881346        7.73633744364379        6.86757900804574     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.376184093395     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.650182391571003      -0.524892684367719       0.221230504359559     
  0.124690998114046      -0.366609355564950      -0.427817533589598     
 -2.623989315091375E-003  0.682679921311718      -0.667313866266225     
  0.299559019410559      -0.232250624076949       7.645573790235483E-002
 -0.215592070326184       8.352237130674116E-002  0.297356754730108     
   1.12451413758908      -8.479065345537758E-002 -0.134735905154498     
 -0.236128134411003       0.105642844497398       0.641651316306093     
  0.623272252036188       0.407799248907015       0.204260082536522     
  0.133537510046784       0.278457089537924       4.002057759903238E-002
 -0.684644350668103       0.919646124981240      -0.372651526626158     
  8.035689191133560E-002 -0.243936059164551       0.750406267871366     
  -1.19772252965580       0.305042814303964      -7.162628116303096E-002
  0.654733854545638       0.166743075519965       0.427284589882393     
  0.402495337872745       0.503158348346832      -0.162922532800278     
 -0.467583471113360      -0.694503808465114       0.911880665131650     
 -0.267926944480732       0.352144987077855       0.207661749191815     
 -0.541206037724111       0.452638130349566      -0.646637722419926     
 -0.134729861225693       0.249150455184659       5.758356047610578E-003
  2.646790986719647E-002  1.783005961717333E-002 -0.653562156156863     
  0.456755705191984      -0.106038717475456      -0.516004970538182     
  0.269549966265540       9.268775159309323E-002  0.234209934813083     
 -0.727441484643396       9.306699593195868E-002  0.170218572661367     
 -6.821810431163139E-002 -0.246508252465949       4.727074037989957E-002
 -0.278763906163594       -1.26113375649965      -0.328211867350109     
  0.908533749027607      -0.873876758579978      -0.350692051669011     
  0.155201412700780      -0.457309965458494      -0.177025852721602     
  0.440866271805999      -0.377335511526172       0.457258992580012     
  6.791886418830051E-002 -1.511547020468571E-002 -0.698004388713499     
  0.246906394623141       8.220104350315956E-002 -0.659115931327833     
  2.216080032987233E-002  0.879593425959942      -8.343615079126668E-002
 -5.918565992360189E-002  0.262362006071233       0.877899163319087     
 -0.461285832091298       0.342858060886718      -3.132286487692660E-002
 -3.937293842442260E-002  0.274773009185284       0.154027284332810     
 -4.871396560124826E-002 -0.238400201101377      -0.191831725296394     
 -0.264869385006914      -0.243240846644621       0.406145831644744     
  5.164036178161231E-002 -0.127047436339653       0.333159644970601     
 -0.343195920736377      -3.528637954386454E-002 -0.364544397326402     
  0.123034630517554      -7.066020524990053E-002  4.382042580887621E-002
  0.336409464160119      -0.356228431391930       0.154821597347859     
  0.141781205482375      -1.416492457356238E-003 -0.138214922803652     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.17282751379331       -11.2091532030327       -21.1777288173362     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.66186235299593       -2.03135547418751       -2.79828901703549     
**************************************************
     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
--------------------------------------------------
  2.260854881568993E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93811419190508       0.172283404794523       0.111633094500315     
  5.118818270607930E-002   8.13377414335509       2.259511842442116E-002
 -4.125779156861547E-002 -4.493684102316209E-002   7.94127920728020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94447790357446        1.67989108775355       0.449018486082617     
   3.02326654381714        1.50319697750556       0.610688662076393     
   6.98190264262809        5.60816843705803       0.614363089755942     
   6.43344118795164        1.16543504236244        4.50940512707587     
   2.95941945939612        5.66100126327293       0.426655081116266     
   2.33992361045257        1.14949315662201        4.48189466434691     
   6.47037953541873        5.28997243133301        4.49429965937026     
   2.50424840120089        5.11932434904910        4.37105302500550     
  0.753469813084074        3.23295547355908        2.47838179828479     
   4.76769626420824        3.35947224336547        2.52569749003471     
  0.794833078031157        7.50206271481971        2.37313837658779     
   4.77328025938852        7.47228783887167        2.56886896349930     
  0.711801053353602        3.30931378491238        6.39899257498785     
   4.62026390099600        3.32894339270822        6.47929632710816     
  0.772769348659194        7.34431865067610        6.35617742402625     
   4.71717855908137        7.41158401367080        6.49583925695900     
   1.04249719780908        2.89993838734501       0.576527695311951     
  0.382499893689053        1.18889397774864        2.76080638212861     
   6.80363037448622        3.92949089196043        2.32086308592904     
   4.29399641953310        3.66364932675485       0.508636476817347     
   5.10099123330356        1.49695569554525        2.10175500232995     
   2.76413796434944        2.98255794642584        2.83073850302385     
  0.385032341147307        7.68223717672947       0.408464294615405     
   1.16806256577741        5.65458193000759        2.10650753959938     
   6.60688099897843        7.29100047854503        3.04064599744699     
   5.01988716866699        7.14569879172137       0.625797022411360     
   4.33329458124161        5.35506133072932        2.73354309686077     
   2.87199415581885        7.90620308256890        2.31392164544185     
  0.487766220840938        3.60578661885550        4.45131404969310     
  0.339121287417227        1.07441990716004        6.09005091410859     
   6.74294851553686        3.75459493358359        6.77767935366881     
   5.16432635245814        3.16158236302050        4.53309418450778     
   5.07083893830696        1.38525927534440        6.78812054072018     
   2.58751555524554        2.99919726717002        6.11042668883778     
   1.21949660989114        7.14098617421600        4.41464636892750     
   1.08089990328806        5.46471669053051        6.64388699236366     
   6.64441655641371        7.04424434317864        6.23899077828886     
   4.43245014224194        7.91148255701012        4.49613515341055     
   4.30044167417177        5.38891775952587        6.07738362527718     
   2.83398847231132        7.75062297178247        6.88309706321711     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.417346994582     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.633861652016666      -0.485269256490828       0.106920654073031     
  0.144750138088991      -0.315562377774085      -0.433791248842333     
 -9.909376828675623E-002  0.774366461887454      -0.659113157546738     
  0.213329953616199      -0.196960020614309       0.270453961372308     
 -5.181933690654125E-002  0.102083080195933       0.316061561553452     
  0.977781344758405      -0.100219250726275      -1.338626805342984E-002
 -0.159630300123869       0.113070541432781       0.642014098826195     
  0.613323306534669       0.363142341757541       0.182079600494511     
  0.324887803126299       0.435159779144965       0.351632941945749     
 -0.456273605180417       0.981452945717627      -0.283126097274049     
  0.121766543877510      -0.789945188428012       0.671139665438432     
 -0.996682847168643       0.318816043952841       0.102071425479654     
  0.183634934876704       1.389698594246706E-003  0.432329254275000     
  0.511882621389892       0.593463673713369      -0.297111014021922     
 -0.366619307409761      -0.340890051687754       0.612498679613659     
  0.248260268321583       0.247527119405831       4.340740311507049E-004
 -0.347234060328162       0.451229503261030      -0.863927707680481     
 -9.254423370141092E-002  0.245208169075904       4.068295408062959E-002
 -0.124675893669872      -0.232796226402469      -0.458490746587976     
  0.344473752725240      -0.137206879815198      -0.471295396277396     
  0.252486486064742       0.193078572032580       0.252349518041230     
 -0.874278351658981      -6.718342823498828E-003  4.819220656497137E-002
 -2.778299926599667E-002 -0.246423107304649       0.278368946122144     
 -0.319553293198891      -0.945016884992359      -0.319213974938939     
  0.740081137378584      -0.656195428942408      -0.448763006610573     
  0.173030875533872      -0.498578385183647      -0.294686640853450     
  0.438390765519683      -0.462809550885646       0.445972400579005     
 -0.163742923483629       4.729260890313289E-002 -0.734371995156159     
  0.103297627077576       0.150425175102156      -0.787734016559419     
  2.455426429924336E-004  0.696372967984864      -0.275040557521062     
  0.331393085656502       0.225793218562279       0.784319465379565     
 -0.442115077829940       0.120802856150230      -2.753772393156941E-002
 -0.214552261914833       0.141610578525361       8.132956009471630E-002
  9.717314216576965E-002 -7.256760686222431E-002  8.130233207768321E-003
 -0.394570607404241       6.721632425034077E-002  0.253664307542572     
  7.778006379815020E-002 -0.541550536841570       0.483446174027130     
 -0.478065303857974       0.108467755226684      -0.276809893981372     
  0.217282755893864       9.730118773525054E-003  7.389211819708068E-002
  0.142328144230715      -0.433304321221657       0.248144623806218     
 -1.758696711210703E-002  7.408370028143159E-002 -4.843380282072757E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.327941943004374       -15.8762907467050       -22.5736491337584     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2555098416292       -2.78460684080751       -2.64127643259825     
**************************************************
     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
--------------------------------------------------
  2.260854881568993E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94016770106431       0.169578701529261       0.116126257244758     
  5.128031619762111E-002   8.14910936676268       2.348573584955713E-002
 -4.126267828181356E-002 -4.494216349504804E-002   7.94221979935082     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94715215784015        1.67610455009671       0.452117693060273     
   3.02794286616642        1.49810142225282       0.616266046925128     
   6.98102180652824        5.60817485144089       0.615632470861327     
   6.43263491507739        1.15672280012001        4.50487566364966     
   2.94357822644553        5.67589199692847       0.437094328670260     
   2.34850165449397        1.14369524741418        4.47740741196099     
   6.46846970013937        5.29199668711342        4.51453373808985     
   2.51028046024658        5.13189122778476        4.36948960033209     
  0.743428512534267        3.23369898624528        2.47439067062031     
   4.75198836688971        3.36930046972801        2.52231552148188     
  0.794215722557950        7.52328552275539        2.38103299471437     
   4.77100546279738        7.47377519237333        2.57127848043648     
  0.732624610343304        3.33003817214747        6.40723694547261     
   4.62291258291721        3.33579856625947        6.48991190211698     
  0.757101597719177        7.35072096451410        6.37777563834371     
   4.69765365668741        7.42987816195638        6.51510301358777     
   1.02414767081282        2.91335988896860       0.583494158865235     
  0.366771696300889        1.19355071247059        2.75363828985861     
   6.80754626922670        3.97371132617807        2.29781729938394     
   4.29499670314039        3.66837208215232       0.490156988933418     
   5.11280001242589        1.49586897427614        2.11489700718018     
   2.76437046748733        2.98992195087892        2.84079489638401     
  0.380686545129498        7.67637902357045       0.395891011507773     
   1.18385512153005        5.63885082384043        2.10939865999354     
   6.62525768565383        7.25705870968752        3.05906900458617     
   5.02207052878869        7.16568318679072       0.642793960623408     
   4.32707946194795        5.36515377861764        2.72456440932506     
   2.89000475975019        7.92030028060245        2.30301766727095     
  0.505879954437410        3.58917231379351        4.44563090417713     
  0.334582631124182        1.09579674432082        6.11477708573207     
   6.73999967621210        3.77849330787442        6.81750832527063     
   5.17033695154862        3.19068666927481        4.53944761997614     
   5.10025325479941        1.39654978114489        6.79825753655431     
   2.59428018300711        2.97209027472929        6.09676413374974     
   1.24173347676579        7.13293548781122        4.44720975230497     
   1.09555547889037        5.49106498658939        6.63553064279300     
   6.63297298195141        7.04335667824246        6.23160906437796     
   4.42005504727519        7.92015945641366        4.49682764577638     
   4.32481050273347        5.40269736785715        6.07391108432575     
   2.85018930732604        7.76805997147303        6.89655304741109     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.454929867024     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.599709632216542      -0.424510605242368       3.260424003885001E-002
  0.133415953749624      -0.211640955660450      -0.476894156738204     
 -0.169090672233272       0.858662271381855      -0.611616105553977     
  0.124138996145629      -0.174380392397444       0.414766279842934     
  9.950664512064172E-002  9.521459945034806E-002  0.320989370377033     
  0.803959763396998      -8.852711526199028E-002  0.119371447912046     
 -6.585955352835648E-002  0.124376567994386       0.578891036408942     
  0.594946601105468       0.283313856104891       0.168139059060990     
  0.360608172738224       0.622481035739578       0.464584517868629     
 -0.206772920903550       0.972720233868247      -0.219635621445388     
  0.117250523767266       -1.34021375645584       0.548099751528233     
 -0.623396506770303       0.279884448812585       0.230293848593375     
 -0.193016194127370      -0.163702648919060       0.381354806575891     
  0.592212491965072       0.652413674703250      -0.439910720613968     
 -0.283750582133900       9.835031638551450E-002  0.278045523166333     
  0.767729230836374       0.103125936434674      -0.199631374224663     
 -8.807813928340262E-002  0.373570367473781      -0.911370202863331     
 -1.202164393394683E-002  0.145077597959361       5.000627224960620E-002
 -0.195700510377159      -0.529209047319924      -0.172460554338676     
  0.203162544420527      -0.146978941627608      -0.359540343459313     
  0.193781763535186       0.325017673265459       0.261330387747566     
 -0.856593259688535      -0.107711180674456      -8.054843515462504E-002
  1.394377856498220E-002 -0.186666836303362       0.450084520298931     
 -0.330770514364543      -0.478592476382323      -0.228186137961797     
  0.468461471639340      -0.343757735552382      -0.518889755574176     
  0.146038823460191      -0.495515724095540      -0.383055093163999     
  0.380062335653082      -0.529887886447831       0.417576231079385     
 -0.455502458550685       6.516949979599118E-002 -0.679774719196136     
 -3.993576905672750E-002  0.227255936758842      -0.697370306975499     
  1.995797206075665E-002  0.391832220150464      -0.396121802537095     
  0.553831124854392       0.149827529309053       0.556824149513011     
 -0.405462540361268      -0.122025387345047       4.662360264778524E-002
 -0.375446880105614       4.113215685768503E-002 -2.153524085791807E-003
  0.217043189397475       8.651432260679220E-002  0.165737331350901     
 -0.484149058733269       0.362742737412316       8.711816294524422E-002
  8.999690940166900E-002 -0.910841168301678       0.565565016384730     
 -0.498029713276067       0.251505255700606      -0.189237649245689     
  0.297509240416296       5.676927564340002E-002  7.692815285554552E-002
 -5.481342482009285E-002 -0.438761691981426       0.310527192811970     
 -0.237822200119913       0.133789562555410       4.266846309813128E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.06272983604162       -21.2475225217595       -23.1363938276659     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.0788455941044       -3.89619487636498       -2.67181503779622     
**************************************************
     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
--------------------------------------------------
  2.260854881568993E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94938831447084       0.199057007862812       0.158893826149411     
  5.185667890220530E-002   8.23596419925870       1.795915225417846E-002
 -4.119718223554659E-002 -4.487082702001930E-002   7.92961315293606     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.93860865041854        1.69167161642043       0.488415677578368     
   3.07591686924273        1.48812836525553       0.598496367115859     
   6.95622505890591        5.67338335238811       0.604039721250024     
   6.42661194331501        1.12935347199478        4.49144312158439     
   2.83948132205831        5.78644141864989       0.543472240901545     
   2.44518330599534        1.13462360409790        4.46437373380083     
   6.45437858783120        5.31320580657499        4.68808579037960     
   2.57396610928545        5.21750488929388        4.37161829468107     
  0.692085570606291        3.36561454025160        2.42407890834150     
   4.66155682633588        3.54412053095317        2.46290156659521     
  0.755178477683905        7.40071403476448        2.50872396177473     
   4.76402394149343        7.50650297002331        2.56668728463772     
  0.849756128673856        3.37070198329023        6.47980492289705     
   4.70717578138135        3.46913519657768        6.45587805525161     
  0.656529050427593        7.42147408311949        6.49918145630070     
   4.68350842426138        7.56515014994388        6.59776456523039     
   1.08077956384880        3.00687162072721       0.531493139134796     
  0.331851545519754        1.08443551502544        2.67884927264038     
   6.75226371582034        3.84765384889038        2.27425150571446     
   4.26226764874027        3.70495242567344       0.477797995256131     
   5.09925592500772        1.65120267835698        2.23784749284934     
   2.60407391024654        2.94217076238511        2.76710328778091     
  0.339570716953078        7.56282485461339       0.495731754229201     
   1.20006049552162        5.53452655348349        2.24109194649865     
   6.67524788534478        7.12431785156654        2.95473679898174     
   5.04863297461073        7.18668448392092       0.641025529460933     
   4.34531625301651        5.39941092225268        2.84696406859559     
   2.76793169703455        7.81845912891300        2.13270325836625     
  0.459068744808190        3.70995749523236        4.46367652610299     
  0.261298165909120        1.13402550307673        6.06671827102459     
   6.90861735131235        3.89474457480599        6.94465378959856     
   5.13711012602911        3.20950661439441        4.58963307771462     
   5.04207574980569        1.54773485385513        6.82179654974393     
   2.65031059675228        2.92721138853519        6.12219353799089     
   1.19821893188157        7.29566680325818        4.56181742597815     
   1.15101930718862        5.41645993842071        6.75869769413847     
   6.53137914463663        7.28922480511762        6.14511414723374     
   4.45983568755635        7.95328940679651        4.47708701780434     
   4.32162919271386        5.34405977660173        6.17065077307527     
   2.79713481812913        7.87811553330521        7.01257159494645     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.288151343353     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.742619406570811E-002  0.120264073415581       0.508624440510682     
 -0.428405149172396       0.759907441542093      -0.122763467983695     
 -0.164741384940904       0.146558314980415       0.585471406198202     
  0.570583375000296       0.455214601078311       0.139777694529947     
  0.557564044351952      -0.264582507941036      -0.502757607730642     
 -0.450343886090337       0.321665066366629       9.989221749266532E-002
  0.324170104832919       6.017869175392809E-002 -0.704118456329126     
 -0.682306052635555      -0.119376755907830        1.04637531827042     
  0.553413868127449      -0.516880286564983       0.863456894075831     
  0.758106743117078       -1.17181510141423       0.419177757316583     
 -0.302857656816794       0.861003625695384       4.836507039310285E-002
 -0.229346990653235       3.033187758390812E-002 -7.274147283096451E-002
 -0.653617623512848      -0.294993166062304      -0.475011152873861     
 -0.641967788613792      -0.753990532007614        1.02174988935705     
  0.844687857578811       5.459521080502167E-002 -0.919796986144911     
 -5.480834112312792E-002  1.495781738819207E-002 -0.606990092572134     
 -0.326825990922069      -0.284135910994371      -0.311600555444444     
 -1.362678129128110E-002 -0.168442881494270       0.258019637140470     
  0.133692441352463       0.479867809852077      -0.396957668735346     
  0.255157953779750       0.499032763663286       4.023988459629745E-002
 -0.294483490426267      -0.577773103354841      -0.403942612270819     
  0.238767739337455       0.337505236268652       0.478182266737074     
 -0.271294581546325       0.231444958873334      -0.498634935612838     
 -0.435573917387084      -0.303241724032830       4.033841883287394E-002
 -0.132146179685159       0.185411180579946       0.134546447260440     
 -5.296277775332944E-002  3.323009077192267E-002 -0.202924408541311     
  3.198970544179982E-002 -0.113142293731679      -0.117080278217628     
  0.708676239851070       9.917952927802690E-002  0.457697300774152     
  0.392281548034272       0.125696619099138      -0.489245048632194     
  0.174716750923452       9.223942929567037E-002  0.500079129292635     
 -0.590883974513089      -7.559768259841673E-002 -3.690944834615632E-002
 -8.383176759381185E-002  0.241704266747977      -0.392782756246238     
  0.155702995636487      -0.597408792489294       0.147222365903877     
 -0.115747904626746      -2.513334623120885E-002 -0.300238539856759     
  2.742415543716866E-002 -0.548642878635256      -9.025521994306494E-002
 -0.405405473122240       0.652660890361933      -2.753766853893764E-002
  0.238052115723223      -0.382206003471801       0.407200650623266     
 -0.312816759343097      -2.985792550491396E-002  0.232763182864047     
  0.258592133475235       0.700597657809012      -0.208107172976806     
  0.437683220766697      -0.254021803909111      -0.561645646421579     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.70375272925228       -43.7382611539172       -29.7868811941111     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.0895823377399        2.92551399614989       -6.20718395650020     
**************************************************
     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
--------------------------------------------------
  2.229379700130396E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94892031285748       0.244412265970362       0.162003364152696     
  5.196776648459351E-002   8.24674784838388       9.612020814297531E-003
 -4.107759945683005E-002 -4.474058077776221E-002   7.90659591914997     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.93175949170453        1.72880926948320       0.510128760605197     
   3.07243819121963        1.52711096505676       0.561062452650041     
   6.93921028908706        5.72323624494549       0.606359852981207     
   6.43044602549321        1.16492282409123        4.47377247953882     
   2.82702276572049        5.81195121134027       0.563836134589602     
   2.47656447913203        1.15490271470145        4.45040197678869     
   6.45700388736950        5.33616625455160        4.70508644579737     
   2.58276889325515        5.24343230387458        4.38926493370717     
  0.697542284899137        3.40048204582987        2.42211884408964     
   4.69119855289791        3.54444827730161        2.45382751664071     
  0.692091900177180        7.33174294440006        2.53933839896520     
   4.74790401154876        7.51280288735026        2.52200124791185     
  0.834610652938817        3.33069485360582        6.44106466491837     
   4.71095817385052        3.48541215739430        6.45237355370369     
  0.688709617362958        7.43855592344712        6.44903931649863     
   4.69797417126733        7.60613688900772        6.54575755101254     
   1.12916094089926        2.95402791379821       0.533887498496159     
  0.372042905275409       0.984538851249470        2.68820420484785     
   6.75866517165091        3.77031081051520        2.24952706178619     
   4.28968032169824        3.81706086092438       0.504511026311006     
   5.00893116373855        1.61337424569285        2.16937173259578     
   2.62051277682867        2.94774459867351        2.77865130345755     
  0.318016227423329        7.54229372296725       0.471134127922206     
   1.11055151760950        5.51882941352315        2.34860885978193     
   6.61619061183079        7.19561127469241        2.90773807230322     
   5.01731700321906        7.20536631356783       0.613083191569145     
   4.34625660066490        5.44286933565391        2.90807086098854     
   2.80393419479756        7.68948017090776        2.23486698054766     
  0.462865777457447        3.83650471687473        4.48707538182049     
  0.249950586313310        1.10441701730300        6.09667325140883     
   6.80928920121864        3.89163361067155        6.81868130557837     
   5.09062657661086        3.25142308646234        4.52636705258089     
   4.99728080446971        1.59352166975874        6.79526538772308     
   2.63130407325694        2.96848533706231        6.08891038990032     
   1.12284409121966        7.28702793592425        4.49647732557539     
   1.04299892504358        5.56009411122008        6.74788907651363     
   6.63339614784361        7.36349280176143        6.16705740907310     
   4.43408523952460        7.92299517769919        4.50643670766634     
   4.31965334405238        5.41049363027912        6.12843131079627     
   2.84151407865945        7.82063547986379        6.92217546313977     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.141543134996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.051331219748422E-002 -0.255095778511437       0.402706970962922     
 -0.289777904621568       0.189456141702776       0.253818364677730     
 -0.267168430434885       0.217921196145958       7.412756763923825E-002
  0.441277149436695       0.100705149981131       0.134804606433149     
  0.389803062293457      -0.130587781897852      -0.476202387361485     
 -0.464151051105863      -0.252621621873910      -0.317023628392414     
 -4.914342944624292E-002  0.604606420965844      -0.721073106642452     
 -0.507816151482536       0.135542023495426       0.925621383950757     
  0.900168549374161      -0.744276732346606       0.868202667388430     
  0.118487819939894      -0.496297235521624       0.756521763081159     
  0.101971187870981        1.70786696246877      -0.165491870207163     
 -0.443279161275697       5.873010881422735E-002  0.724551389868665     
  -1.29646703614596       0.270946724869584      -0.368837341631699     
 -0.695635858280957       0.157579818705838       0.436175800314471     
  0.241276377203711       0.148791340079136      -0.513280187298031     
  0.575986687732905      -0.437448188702626      -0.550111884227873     
 -0.738732924189615       0.151690580871263      -0.652432946000231     
 -0.352029001195945       0.564765722639600       0.321320087883480     
  0.222340932234776       0.584547544224815      -0.451339311604837     
  0.103935318463769       2.707763667415260E-002 -2.987063977542144E-002
  5.562369572264455E-002 -0.390429703002804      -0.196001605454699     
 -0.160495555994024       0.336253352983238       0.344839616416098     
 -5.241859096121222E-002  0.369503480379010       0.173283786402765     
 -0.143241684218432      -0.959716906652511      -0.940138578655203     
  0.143564610130680      -3.457455744277465E-002  0.211083834281109     
  6.746012474608512E-002 -9.120757241617999E-002 -0.445569163810705     
  0.442518328195235      -0.735727378217383      -0.644182652999618     
  0.237448516551803       0.673609106811735      -0.393129396896398     
  0.587424140545694      -0.689535230479137      -0.448591474411874     
  0.373105681771966       0.315449893861987       0.159433753179451     
  0.250788462318238       0.105714189625643       0.708729429225358     
  6.611939750222902E-002 -0.189351859298004      -0.211409118978344     
  0.213935123370496      -0.704372137265422       0.278231130120165     
  0.243808162974292      -0.108937696023193      -0.112417009854042     
  0.348046751892306      -0.298550730419356       0.368407486283462     
  4.967954340935736E-002 -0.624501012789486       0.194174863351987     
 -0.787787237570647      -0.383341548547567       0.168884574795173     
  0.121403691294522       0.488749111218477       4.521246258711421E-002
  0.404428775689137      -5.976905761333623E-002  0.162127747873512     
 -0.514469014511104       0.388027625107722      -7.655124684932567E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.87180954935440       -41.8313723118386       -30.0874156759218     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.48018091392754        5.16221698033039       -10.4053494624526     
**************************************************
     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
--------------------------------------------------
  2.229379700130396E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94830487289344       0.257653753914334       0.159735891523458     
  5.197701475092506E-002   8.24733927409367       8.542614930431514E-003
 -4.103017772915177E-002 -4.468893034868159E-002   7.89746820858597     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.93046986225634        1.73855731414365       0.515631283058051     
   3.06955667695979        1.53826468306491       0.550185397478411     
   6.93350841325647        5.73701059954948       0.606796030630629     
   6.43321584652990        1.17547559744485        4.46563351796363     
   2.82415284596874        5.81724324815917       0.567224136959323     
   2.48313613118007        1.16207305799103        4.44418240016082     
   6.45683929327319        5.34556870046421        4.70127458824665     
   2.58294105054345        5.24798938735889        4.39728483992940     
  0.708144767061699        3.40360251544091        2.43454998714539     
   4.70202347046362        3.53649670839050        2.45812930049488     
  0.674610656439885        7.32697344001064        2.54621463510450     
   4.73896516830042        7.51358493865312        2.51388419034152     
  0.819188317159062        3.32065955298944        6.42393599280962     
   4.70453345432645        3.48758671050555        6.45465248244533     
  0.700479663473506        7.44275446754250        6.42735787633936     
   4.70748315290544        7.61260781325302        6.52193942496600     
   1.11980843203633        2.94299392578168       0.498243978512833     
  0.374743402584731       0.972338179228910        2.70322452771474     
   6.76304187228613        3.76927363365156        2.21696714863369     
   4.30695092667218        3.85275916493722       0.503518257517869     
   4.98505636936853        1.58498683238887        2.13698785888638     
   2.62441476334128        2.96323624678147        2.79611968843000     
  0.312036421750652        7.54369806037909       0.461690944447132     
   1.07826005222888        5.48365702485407        2.35857202753613     
   6.60436678197607        7.21372155103481        2.89814231823274     
   5.01383864855208        7.20774019066244       0.589424351102244     
   4.35830595247125        5.42794884696273        2.90327398115688     
   2.82793681412959        7.67133708752614        2.25845030006558     
  0.485403138029976        3.85373070203315        4.46986035447545     
  0.259122960484710        1.10062448517015        6.11570549820510     
   6.77982693455924        3.88996226564003        6.80191571755635     
   5.07508622023660        3.26624015006094        4.49931067604526     
   4.99363044135468        1.58859519983156        6.79194364453095     
   2.63885213785535        2.97401043698028        6.06711326050954     
   1.11649665047884        7.26823059664696        4.48726498023696     
   1.00587331266687        5.59141449794986        6.74743355530342     
   6.63433698017032        7.37005942068909        6.17984020258739     
   4.41976352608896        7.92457497727310        4.51861386915330     
   4.33032700998033        5.42214332078823        6.10920710106046     
   2.84056336001969        7.81101913418166        6.88678048576459     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.232146178263     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.231416132768492E-002 -0.311474986786513       0.329403695744378     
 -0.270466253300033       8.208232461290242E-002  0.186536439941973     
 -0.263359708587136       0.202585803241250      -6.071188578006682E-004
  0.352841142490980       5.317555453777675E-002  0.223889781070255     
  0.353537591835598      -0.101560885082160      -0.479136841980448     
 -0.452957360059257      -0.311446745909791      -0.296042052004431     
 -8.357448489462985E-002  0.618834137481388      -0.713652401246733     
 -0.367133911929588       0.121259384881804       0.764463176739534     
  0.731102557386264      -0.782718134884294       0.439758099827951     
  4.807179579039112E-003 -0.387449169853242       0.586909957403864     
  0.272504364268152        1.29002935446945      -0.321009406902793     
 -0.254800395205579       2.847389681208543E-002  0.715723152229253     
  -1.10256613277393       0.269302066911147      -0.395228470264456     
 -0.607047916915231       0.247316467410655       0.180589030436538     
  2.430203085301375E-002  0.233318208982663      -0.181748651046988     
  0.380524008281487      -0.466395537780537      -0.315579118956850     
 -0.631040397762982       0.202066066040747      -0.232554185561146     
 -0.342655972685264       0.695888657211464       0.303861434044988     
  0.258868184123241       0.461243163992806      -0.243469630839109     
 -1.160766094908018E-002 -0.164527002763352       9.902875752799051E-002
  0.148478549750548      -0.196115522654022      -4.134719010908476E-003
 -0.169717361022583       0.234528555661779       0.147963302662054     
  4.240499294405745E-002  0.428008492005735       0.403222556349719     
 -4.846724125316950E-002 -0.379886953212832       -1.06675871731297     
  9.634377923430935E-002 -2.758058124893667E-002  0.266893716331172     
 -1.765634939008943E-002 -0.105389888316759      -0.284862803460157     
  0.412102877639380      -0.509724475138612      -0.601667101647092     
 -0.107316880597480       0.660816727480792      -0.549291976171910     
  0.363813270415051      -0.818682517048749      -0.138530821985032     
  0.313788633576674       0.345445096645872      -0.141903970669980     
  0.403535141766666       0.107282533802699       0.575482163222025     
  0.202482633835318      -0.376415020122097      -8.510087601715301E-002
  0.167485181959179      -0.511838412008177       0.225326650094540     
  0.144225310735552      -2.475746859463412E-002  1.505093266050225E-002
  0.319476787272293      -0.181878659270714       0.341091094291230     
  0.268640500122176       -1.03262722743338       0.149153038874934     
 -0.713926926547052      -0.322146351749987      -6.351983611063068E-002
  0.300396622718045       0.524975445459381      -0.105488405220303     
  0.354244497913387      -0.215712516828070       0.227699888076539     
 -0.531840785206084       0.453600159851493       4.872974610117450E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.57148968947675       -41.0479127774879       -28.7524726044887     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.07782660169350        5.34418440192330       -11.0724408100354     
**************************************************
     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
--------------------------------------------------
  2.229379700130396E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94747270388278       0.270850290773894       0.157252603407839     
  5.197801540226749E-002   8.24683995231056       7.738263617319427E-003
 -4.097493517235887E-002 -4.462876168967974E-002   7.88683514872185     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92922935349164        1.74735002869203       0.521678970736459     
   3.06596287965639        1.54942454095503       0.539521353592905     
   6.92785003486676        5.74989722219638       0.606990016141915     
   6.43693266525954        1.18548210318656        4.45676885427658     
   2.82126433747649        5.82099849989906       0.570032941901405     
   2.48883454886185        1.16811097535784        4.43718753225009     
   6.45633900783192        5.35593272102612        4.69538279744344     
   2.58244986504683        5.25199524807557        4.40655560876203     
  0.722534058045784        3.40342757151839        2.45065218374687     
   4.71329299337917        3.52619202211993        2.46493517336544     
  0.658283552957292        7.32700226758818        2.54997531726077     
   4.72802205015585        7.51446985879544        2.50875400162204     
  0.798589029857927        3.31277543943481        6.40498862542386     
   4.69551459848220        3.49095073419860        6.45581528893850     
  0.713291658625109        7.44530166332651        6.40311783679700     
   4.71898950361497        7.61593711035523        6.49567583911303     
   1.10222561895356        2.93285682406250       0.454058365180913     
  0.374618057931896       0.971916292286062        2.72225115406143     
   6.76721833156014        3.77352284837943        2.17964863326612     
   4.32703126342492        3.88663710645322       0.503412253507995     
   4.96619739498465        1.55250938629682        2.10253883809617     
   2.62689205632318        2.98396729241667        2.81605681596657     
  0.308255475039586        7.55124715092719       0.460247385168140     
   1.04700786274162        5.44524303582485        2.35182980691152     
   6.59287988194659        7.23027140370378        2.89183763590967     
   5.01099672374612        7.20546498129219       0.563906099587639     
   4.37693801035371        5.40637444431332        2.88885566077217     
   2.85026114507872        7.66280697151512        2.27396912347522     
  0.514735485606502        3.85706978303204        4.45161479184721     
  0.273290932526597        1.10006383046729        6.13093357934735     
   6.75403310360145        3.88829321936234        6.79453232315194     
   5.06290784772742        3.27561532195799        4.47209337177689     
   4.99095333024861        1.58283002055760        6.78949972548280     
   2.64810376913204        2.97746648622806        6.04447220468628     
   1.11353315792347        7.24623331344067        4.48580677624686     
  0.973548640255765        5.60645425556508        6.74793425243544     
   6.62393589588169        7.37045879584111        6.19225467053120     
   4.40883918477699        7.93269681337164        4.52902644785982     
   4.34597754279567        5.42788883026616        6.09394663369826     
   2.83185968210553        7.80857078583645        6.85235894118664     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.285342483498     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.528629727571762E-002 -0.343749111458139       0.235633688655283     
 -0.290106435312565      -3.800735225035950E-002  5.324730940712701E-002
 -0.246990728348434       0.168529839924715      -3.340093354158806E-002
  0.278602234120922       2.497979586896906E-002  0.334709545871429     
  0.328217852232157      -6.918937230242241E-002 -0.506669846855454     
 -0.471543386807798      -0.319485764023292      -0.204724306940458     
 -5.171178992605148E-002  0.581160928648000      -0.707603718552762     
 -0.218723347564598       6.533309777627712E-002  0.572657834285367     
  0.429401026630801      -0.854744197820671      -5.238953787697495E-002
 -7.105484825544559E-002 -0.303358340498412       0.314337979094155     
  0.424604246317956       0.854602281988940      -0.463793790200446     
  6.218235542806967E-002 -6.264460927740965E-003  0.622228089432925     
 -0.786133301596271       0.235065595277067      -0.428635157237723     
 -0.468773411239106       0.223642764691465      -2.239498737972508E-002
 -0.187831783956603       0.288528073812979       0.274692647574989     
  3.935006104988942E-004 -0.445960709532837       1.411442900396462E-002
 -0.439893581973320       0.215379425878741       0.271237153039398     
 -0.292956418598199       0.753722826406807       0.284885533986920     
  0.322234189920727       0.314724342542573       1.577609210643346E-002
 -0.148198521871854      -0.352315322867261       0.241993709094692     
  0.195025322409734       3.627803244028774E-002  0.225547875838338     
 -0.109219394052622       0.123533898013290      -6.575713026955017E-002
  0.129115677121869       0.435845779223812       0.542562172217718     
  6.204069928746628E-002  0.268226725171390       -1.06150265551415     
  2.969335206070535E-002 -1.728682129086876E-002  0.342216749838552     
 -0.136167658470184      -9.596584084743708E-002 -6.677532846936932E-002
  0.291947647221562      -0.190037262808628      -0.445682854003913     
 -0.480044510634613       0.601179963643066      -0.633945059545293     
  3.726141935728134E-002 -0.828813912217758       0.179038083954739     
  0.213708587276249       0.327160288329896      -0.448408171947183     
  0.465984731198131       9.981837694533083E-002  0.336599447278465     
  0.340535109453246      -0.517969269568044       5.285651532825401E-002
  0.115293894641262      -0.287345268306421       0.151475130347796     
  4.229716313963078E-002  7.940167690258637E-002  0.139636194480859     
  0.271842053782196      -0.100792895356135       0.118734390358667     
  0.452868240447049       -1.27581061543803       7.152970058669139E-002
 -0.510987153198589      -0.261815006595083      -0.315325750423233     
  0.441330401342733       0.487678654527186      -0.297062608498512     
  0.253620963914510      -0.309427271763169       0.210603738867570     
 -0.365676973656061       0.453990026139902       0.145949484682823     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.13030738409552       -40.3465328991494       -25.5062691739819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.35723084720707        5.56719355602436       -11.6217731933454     
**************************************************
     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
--------------------------------------------------
  2.229379700130396E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94717492571794       0.284043453613768       0.154420166529578     
  5.196196603023336E-002   8.24511448282569       8.739445544603180E-003
 -4.091678296450497E-002 -4.456542391951963E-002   7.87564204066773     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92888244832837        1.75507062559209       0.528305006466481     
   3.06149971512769        1.56038298532926       0.529604368455033     
   6.92219218974522        5.76182720902014       0.607802574882953     
   6.44156277165270        1.19517493191849        4.44818727472848     
   2.81857679362125        5.82427746528081       0.572761069516953     
   2.49439302831622        1.17325754227946        4.43011093129124     
   6.45588366988313        5.36711515262967        4.68832909633790     
   2.58177721864820        5.25627744337958        4.41711027562838     
  0.738743382866080        3.39748320401057        2.46874881259091     
   4.72350055639798        3.51488229264303        2.47331374250118     
  0.643184125683219        7.32882882253242        2.55175695805680     
   4.71739461186757        7.51327272113826        2.50796039362761     
  0.775860522398886        3.30443867192280        6.38330300229729     
   4.68441574512667        3.49477421510049        6.45545933222705     
  0.725501498067243        7.44889260772915        6.38294367629300     
   4.73077687461215        7.61595325298745        6.47108392340106     
   1.07891126762223        2.92586614478432       0.412896409883480     
  0.373765715409594       0.980412493067789        2.74558106145761     
   6.77393553000891        3.78403650838079        2.14233094006594     
   4.34523635956911        3.91312325525284       0.506374684037740     
   4.95167759130660        1.52185662030142        2.06882168813199     
   2.62942877772314        3.00652763131351        2.83520200611698     
  0.307311007916017        7.56671654211258       0.467954356306108     
   1.01619333938885        5.41354554933054        2.33383015266279     
   6.58258354731333        7.24472057639996        2.89305899084427     
   5.00767831561261        7.19770426374667       0.539366386632953     
   4.39722492406964        5.38183506170216        2.86845503435742     
   2.86310743586344        7.66394071144375        2.28164025532233     
  0.544351639587571        3.84640737114391        4.43925829130958     
  0.290781149435090        1.10307148207071        6.13849189286299     
   6.73310901774108        3.88758050023029        6.79291281063734     
   5.05766422833771        3.27836653451271        4.44718605099779     
   4.99040428624843        1.57719711974372        6.79066920607635     
   2.66199453277782        2.98066804021035        6.02615863684283     
   1.11174139584618        7.22234798183251        4.48863200961552     
  0.947532120132133        5.60124343850427        6.74923273204288     
   6.60676497720926        7.36485170722798        6.20107783369788     
   4.40415003891153        7.94632823919053        4.53895189562485     
   4.36452676099438        5.42937928928639        6.08344126348164     
   2.81728203640629        7.81330671375575        6.82090108988240     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.269766669218     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.906343663511168E-002 -0.315984394005046       0.148415628768456     
 -0.316260405475796      -0.145831314059815      -9.377903189059179E-002
 -0.204748584885510       9.011704597847128E-002 -4.184907509620726E-002
  0.210193831991785       1.081975028133703E-002  0.432341024991546     
  0.307932970504176      -6.254309869854809E-002 -0.528696331898114     
 -0.506401215084714      -0.308061457022912      -8.893452441711097E-002
  1.183597746051064E-002  0.499887601163084      -0.701001232794734     
 -8.611317596116586E-002 -1.847762451698730E-002  0.394314684990420     
  7.614771756850570E-002 -0.887875814798722      -0.494142674902660     
 -0.103597000923066      -0.252530744129896      -1.655618761668734E-002
  0.559586099787570       0.555108197424702      -0.551382183227586     
  0.358653258416051      -4.675752944355623E-003  0.481601345712244     
 -0.444951121014806       0.209740063799107      -0.380034620433126     
 -0.271545414615956       0.130180161001327      -0.132975344269222     
 -0.358926366066122       0.176814082127703       0.722714863906795     
 -0.481222302225663      -0.375903643882385       0.379600408558066     
 -0.196525476172516       0.181196945221714       0.695421158824998     
 -0.231248466854764       0.776939233034889       0.247820432342376     
  0.367003686909434       0.153187589728980       0.288006066027576     
 -0.286008031477547      -0.499940354351284       0.345961365762869     
  0.221134645343932       0.251638721828159       0.458866814995602     
 -2.231632403796997E-002  3.768200342256877E-002 -0.253313626543704     
  0.194777803521959       0.368732766522427       0.564250236712512     
  0.185605922895500       0.730405555596140      -0.960918887216864     
 -4.937564585466708E-002 -1.266544825847078E-002  0.394735341125581     
 -0.265107716893934      -6.029144270511269E-002  0.165465608589287     
  0.125753522445842       0.183379116436867      -0.214931197547692     
 -0.741236296949593       0.512460499635238      -0.654765331419712     
 -0.284700638124218      -0.739768457313321       0.400053077738697     
  0.102443252528963       0.245356070910945      -0.694275802177915     
  0.478224129471198       8.247559324640864E-002  7.306260227989728E-002
  0.450989715813967      -0.603479179736676       0.195136031695078     
  6.706292975441103E-002 -9.276262022467310E-002  6.321232714779271E-002
 -0.102690834203991       0.156957765792254       0.221904269301991     
  0.216569013899701      -4.104800114294576E-002 -0.159391472723389     
  0.575026835191567       -1.18376390169354      -1.776885320311574E-002
 -0.138404065923064      -0.198213330513185      -0.517440648882414     
  0.518421221712066       0.401412202587175      -0.514720335356354     
  0.111172543456254      -0.331615881921457       0.127301235160295     
 -0.134638486586903       0.395289594744379       0.209372776145609     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.08987363953115       -39.6634183945896       -20.5509235585810     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.76268079010250        5.64498948782217       -12.1467982746668     
**************************************************
     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
--------------------------------------------------
  2.229379700130396E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94659039544384       0.298201767590864       0.151982017936787     
  5.193777212742995E-002   8.24262713478722       1.038774098287871E-002
 -4.085313582629524E-002 -4.449610122378179E-002   7.86339127114944     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92847708717062        1.76299898644065       0.535217475705601     
   3.05573923543018        1.57118407713333       0.519777869443381     
   6.91578926581351        5.77508990269786       0.609324060075607     
   6.44577310846599        1.20506773007544        4.44019242126735     
   2.81668927514712        5.82760775424925       0.575879999797270     
   2.49983467445868        1.17702680836943        4.42207561909412     
   6.45603086445334        5.37977947184718        4.68002651169460     
   2.58008929111679        5.26070374860050        4.42817710888930     
  0.753801209057671        3.38724721010351        2.48473267935155     
   4.73313935071534        3.50142569524030        2.48103683717846     
  0.630431805306627        7.33182794997585        2.55194089727960     
   4.70884820803879        7.51135889745658        2.50987008071956     
  0.751759489826059        3.29679870179852        6.35871723944193     
   4.67310545220375        3.50031698379692        6.45472413710468     
  0.736327638141893        7.45410423883361        6.36607077987784     
   4.73995296906414        7.61407986901278        6.44841665532951     
   1.05390766198435        2.92382009040402       0.381213011704416     
  0.370931216494464       0.998708442242812        2.77208000337923     
   6.78463559098286        3.79708375926796        2.10631424299897     
   4.35978506140293        3.93257933602999       0.514860938354702     
   4.93889825209056        1.49682565724609        2.04287814054562     
   2.63004915269968        3.02927862814787        2.84880844072993     
  0.309598811959830        7.58750686975193       0.480809195473820     
  0.988879177632670        5.39227880937833        2.30301468391364     
   6.57242389145720        7.26085550696525        2.90177672316113     
   4.99725558666318        7.18926497343273       0.517414416161809     
   4.41806414033293        5.36240853885230        2.84621264909702     
   2.86270136183781        7.67272176389294        2.28089349267258     
  0.568881386795478        3.82482498517897        4.43668989387947     
  0.306417542982400        1.11090795019861        6.13619679045747     
   6.71793038444366        3.88755686560439        6.79220430773035     
   5.05958218369921        3.27350322918049        4.42728107029424     
   4.99044212050018        1.57337146471471        6.79391841029515     
   2.67457142551706        2.98860858444656        6.01144645256531     
   1.11127798085620        7.19862731578973        4.49130742771549     
  0.929708537142539        5.57680426009463        6.74980128821048     
   6.58707343544487        7.35449495073945        6.19972602378385     
   4.40681913031317        7.96518641543009        4.54060879927183     
   4.38342182102846        5.42573467339350        6.07263063851032     
   2.80031398915974        7.82470692772285        6.79341032266529     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.230293747489     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.151464077758000E-002 -0.232906241054130       7.707057872861167E-002
 -0.343717485656844      -0.236529029294021      -0.198196665264324     
 -0.135546480672923      -2.227168944910567E-002 -5.727321338602886E-002
  0.142518632809898       1.779330297572114E-002  0.521793553929747     
  0.269139426678361      -8.025952261629496E-002 -0.533966093933709     
 -0.546551599527051      -0.260043019948306       7.410825340593803E-003
  6.653987788627633E-002  0.387192033033162      -0.696471590972929     
  3.176456941804977E-002 -0.137769434957097       0.231214281358699     
 -0.257886965145311      -0.841224161046743      -0.861262175468375     
 -0.127876048961134      -0.145489995407763      -0.312379822857298     
  0.684277480384297       0.414386916570663      -0.613919174374161     
  0.458468357133653       3.740326858116433E-002  0.327723020595223     
 -0.112939976467942       0.185235124373891      -0.178013322401935     
 -4.876055841790856E-002 -3.134809976970233E-002 -0.190227975520554     
 -0.490980034481866      -7.916539139941164E-002   1.10290683245849     
 -0.966274161053675      -0.266781782414915       0.677931244879822     
  5.316893231700628E-002  0.103616007031322       0.960342046033633     
 -0.145120828959436       0.725102788010109       0.176566504591685     
  0.369461308564304       2.884035114396749E-003  0.557485446711126     
 -0.401010575685736      -0.614072395072530       0.389250046675852     
  0.245122254983903       0.410744515242477       0.638571256282344     
  6.610577244303102E-002 -3.355308637707734E-002 -0.369627720095553     
  0.219319146506229       0.245090840007311       0.516053187454798     
  0.283448606909240       0.938682160388972      -0.750059878244077     
 -6.841896847513422E-002 -2.190057252489138E-002  0.393523517471071     
 -0.329803652225551      -2.201061833465525E-002  0.361818671121822     
 -4.038147122800276E-002  0.510699309425559       4.839836954749060E-002
 -0.801460973906623       0.409406342443527      -0.610354369266711     
 -0.544764621204465      -0.561267508089845       0.421500929458337     
  1.178470223390552E-002  0.115071702734338      -0.849416536234668     
  0.433942597100148       7.778789592415436E-002 -0.155797197374330     
  0.516333487692117      -0.621545139607256       0.278717908793966     
  1.321560244900466E-002  8.260514706743101E-002 -2.991874044301962E-002
 -0.224305169831163       0.187696318737669       0.263676800884278     
  0.153902302204592       1.008356225284499E-003 -0.432989329715630     
  0.638618826081531      -0.801077860765934      -0.113379812008217     
  0.269585615703515      -0.137641732818170      -0.632541917977557     
  0.517101450913428       0.283327711758530      -0.638042228145626     
 -4.994350536692299E-002 -0.287870274989448       3.374754323523639E-002
  0.131511509602404       0.310153518559008       0.230468726235876     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.05463383891163       -40.3466215736872       -14.7489992909913     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.31348491012540        6.02905241894418       -12.7945586019717     
**************************************************
     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
--------------------------------------------------
  2.204758800779923E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06945527397056       0.340386777993081      -2.117658913689091E-002
  5.016101437764461E-002   8.02758657974484       9.185879088464302E-002
 -4.068211077603064E-002 -4.430982548792665E-002   7.83047245452769     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90464278408785        1.70586953356064       0.610870624573180     
   2.95991644201934        1.44380140077872       0.436454156090998     
   7.04516517929824        5.67105296388266       0.549900029662563     
   6.62333163077353        1.09917954206233        4.50359754891582     
   2.99047578642591        5.43943735904597       0.610297100535529     
   2.40317556438357        1.05404616557062        4.32934819060637     
   6.52482212285552        5.31492083155014        4.35656682040080     
   2.56297291422836        4.94735144052026        4.59111113642960     
  0.737951254798401        3.33704178595185        2.55420947556931     
   4.63284082954770        3.42440324851064        2.57269664458764     
  0.841304722656249        7.18334409004802        2.52684047653875     
   4.82745403506150        7.55739110092242        2.56443454154229     
  0.704082998722994        3.17870630356550        6.45839106056851     
   4.84199813335890        3.34696964514935        6.47032074250432     
  0.725924413637592        7.13162007769288        6.47154507055078     
   4.80150461738158        7.33181818084397        6.47233061294092     
   1.02064304184951        2.92162353025344       0.557113415666369     
  0.210487826187536        1.29797202976293        2.77095883258405     
   6.94245225972377        4.10532218222321        2.19470408513041     
   4.44497744448565        3.55496862233864       0.654474361672725     
   5.06513040118563        1.46625986255803        2.18713489511523     
   2.61135848515073        2.93208024238535        2.86508479913759     
  0.415219878781720        7.35047731677160       0.584773088967091     
   1.23191097415683        5.19295552853618        2.33707440546717     
   6.78346426477164        7.14530310914042        2.86894352383649     
   5.14196934615943        7.15093468674166       0.614637158640482     
   4.22727820105865        5.30301117373974        2.75887471770795     
   2.83106599030162        7.81121769532116        2.24973933202145     
  0.514937428850531        3.59922002333348        4.47886245420795     
  0.346135692917595        1.08911073253299        6.18966006374333     
   6.78086307295377        3.73464006170132        6.81661968183442     
   5.28439034185555        3.20769259692534        4.40818220123869     
   5.15149242983235        1.44256648269182        6.82168240552662     
   2.73459108885617        2.84534494476806        6.13150241722961     
   1.16328884008831        7.02418244762733        4.45480608019281     
   1.05341258977654        5.21896218466964        6.76209277049306     
   6.74980186062135        7.00585363950644        6.05190174274754     
   4.55859853686170        7.77275360117028        4.56572003005260     
   4.34666507344302        5.24664748417884        6.18862824932230     
   2.82793495699253        7.52254079629290        6.82348762200945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.313762665239     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.456087470793782       0.210679956223722       2.321292822070307E-002
  0.243932761632963       0.120299602330268      -3.473092403704892E-002
 -6.957133200762115E-003  0.186235411339243      -0.441223566997798     
 -3.443005446203026E-002  0.808980055424115      -0.170184485537467     
 -5.928201826158484E-002  0.647005368281903      -0.202310921973866     
  0.355564983786386       0.253314913561262       0.868688681120814     
 -3.410463155146833E-002 -0.519292568637663       0.518570366521782     
  0.270898132475368       0.535828512094035      -0.210505001637111     
 -0.248250050931738       -1.21716950843840      -0.679598906215166     
  0.960436001949641       -1.07243682863010      -0.276564011379422     
 -0.564252788460867       0.367696578075217      -0.183816126214762     
 -0.488146573174825       -1.33916562804516      -0.290630009067171     
 -0.118241987297285      -0.246362126992511      -1.025052227993565E-002
 -0.567915692859081      -8.857404550625905E-002 -0.368789088164142     
  0.494939750312062       0.465106514202357       4.956386439835973E-002
 -0.499051827848524       9.327117834993119E-002  0.337785156842132     
 -9.508383676329980E-002  6.877596748564491E-003  0.388489666729026     
  0.526941991107290      -7.790797263266933E-002  0.194476563840899     
  2.119821305842167E-002 -0.718816309256999       0.290928114119909     
 -0.363726394930231       0.259744912245054      -0.427818259436132     
  0.215581090647763        1.05168584687284       0.255264402536652     
 -0.162280223883768      -0.133573290186260       5.720305848592651E-002
 -9.900676968020333E-002  0.261936815012195       0.588605280430164     
 -0.224371103577319       0.342700086837119      -0.405901325229742     
 -0.208114375041158       0.302631931577388      -9.427912745433389E-002
 -0.320657265464891      -0.324172885980497      -0.135878168059733     
  0.477601586959896       0.253909220706888       0.588359287967230     
  2.950437698771721E-002 -0.316499009000116       8.516695711205456E-002
 -0.235832819935359      -0.111961221543269       0.503748488949826     
  2.740182943074888E-002 -0.453106168996885      -0.399936552404316     
  0.424507889229391       0.163845884389579      -8.549123817472019E-002
 -0.363677562846921      -0.187859574736315       0.262343183180758     
 -0.183980768207636       1.800049107381815E-002 -0.640551202866347     
 -0.137120807415841       0.142331745143475      -0.213003403656023     
 -0.165658016956868      -3.730809710939558E-002  0.417003559766337     
  0.188463395681889       0.109402142296139      -5.715794787984191E-002
 -0.220805114617136       0.415572271763395       0.277184461114824     
 -2.491860299371132E-002  0.101327929825255      -0.468044469771658     
  0.480365411783795      -0.423082422930119       0.169195717032826     
  0.261311355267571       0.179077372458252      -0.103968082714277     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.17308492099736        5.35282995170615        13.9476821220838     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.908724859511068       -6.15893289597550        6.70384382826530     
**************************************************
     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
--------------------------------------------------
  2.204758800779923E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07739257437926       0.334045856067274      -2.381246938085338E-002
  5.009961875400174E-002   8.02147287670916       9.628401951294413E-002
 -4.073602682459410E-002 -4.436854935100511E-002   7.84085018874771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91233735214248        1.69970242671711       0.613246392485027     
   2.95701211526440        1.43512389815451       0.443096805879635     
   7.05949750527266        5.66513205037576       0.546147400047356     
   6.62429133988128        1.09278963093461        4.51235397913057     
   3.00329540079474        5.42233854851146       0.613716583030071     
   2.39942905932423        1.03973857673623        4.33596242779784     
   6.52738206116039        5.30475911147935        4.36284728443728     
   2.56662500902427        4.93975724419953        4.58937509560057     
  0.747459806485408        3.32017928184237        2.56292129267237     
   4.64070723557330        3.41274967873276        2.57516848807593     
  0.837470229712777        7.18344548594447        2.56478051909013     
   4.81888369213095        7.53935992550346        2.57409630297851     
  0.696305538529491        3.17339588529756        6.47639606725452     
   4.84053214587147        3.33770181556055        6.47265723490649     
  0.728863128561881        7.10840393382615        6.50239569709295     
   4.80601947340750        7.32259131503697        6.46377477087152     
   1.01774719214266        2.93629686190900       0.574302180401985     
  0.200632608570533        1.30744373067542        2.77262879848187     
   6.94602201104008        4.11229313116612        2.18110467308502     
   4.46018021465096        3.57336681573819       0.660337782091345     
   5.07398008956709        1.43104728387548        2.17836218531984     
   2.62540822380084        2.91469234962824        2.90919636277675     
  0.391533642003471        7.33735809964606       0.615754388220551     
   1.25329141630910        5.21682539982712        2.31548583179382     
   6.79315492221034        7.14948703650475        2.86193384849300     
   5.18849631173713        7.15179627697601       0.609323903726103     
   4.23055964353681        5.28020719220795        2.76630627935421     
   2.81928755139912        7.80622556496112        2.24269328664088     
  0.498689447113232        3.60359673798283        4.50182181341596     
  0.375430741714890        1.06564945961740        6.20998037982560     
   6.77668081675121        3.73068143843305        6.83525119895911     
   5.28186247928519        3.20763183390887        4.41425735097294     
   5.16628770899431        1.43313983505502        6.86723191354875     
   2.73596371943419        2.87174059542384        6.15461836625153     
   1.18191688293861        7.01679649474049        4.51659063886657     
   1.06444302980399        5.23218936604327        6.76300970807211     
   6.76428203197282        7.00823223597823        6.07996978671709     
   4.53852486956776        7.78768531290121        4.56668950964207     
   4.33559053672800        5.22405653361646        6.17860877207880     
   2.82949743548442        7.50366177954373        6.82281668010211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.212415698676     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.458119947703794       8.459832571946752E-002  7.963110882790943E-002
  0.285431370588363       0.134123852671118      -0.190703214042680     
 -6.211097384506403E-003  0.227245239119715      -0.355065670615455     
  8.228301475177847E-002  0.816487630509826      -0.165169526470021     
 -0.171080435309607       0.768227863049916      -0.305088685544493     
  0.349182776432396       0.355339655148788        1.10479039310894     
  4.544387135954455E-002 -0.503575093879379       0.424114938562709     
  0.178657151360063       0.481126034522067      -7.257679324392960E-002
 -0.449882257725982      -0.735754207561278      -0.642745584511858     
   1.00146576479970       -1.15951676669889      -0.306325271582308     
 -0.628756956754369       0.200503361462125      -0.417426544304247     
 -0.307039482846272       -1.32693036168753      -0.529264703240431     
 -3.261348225314178E-002 -0.173710596480234      -3.344661881236370E-002
 -0.563842763679148      -0.120717063535072      -0.207493160856982     
  0.527735935811198       0.776263107647235       0.126377050890860     
 -0.518770811840899       4.077147163341669E-002  0.731550035341690     
  3.750479456066042E-002 -7.965306530964340E-002  0.297473878569717     
  0.574794176463625      -0.207334099678518       0.355435672497828     
  0.169047499684186      -0.889875644142862       0.605006975446989     
 -0.398182589097037       2.617480739009134E-002 -0.372871628245644     
  0.131566942643984        1.37816018267708       0.319491694074224     
 -0.284474498801088      -1.124960718049627E-002 -0.177755984255856     
  7.728196030225526E-002  0.387895297487560       0.356127821090438     
 -0.327777451569286      -2.865713877229558E-002 -9.920036974393702E-002
 -0.272000569207562       0.188956261340105       0.266967771090819     
 -0.664063267320200      -0.353186219100230      -0.141000230556534     
  0.511505178704308       0.523172500893697       0.602180964195061     
  0.110863247951362      -0.341867667204178       0.193259160332364     
 -0.205790844131294      -0.127571069570883       0.286145916957973     
 -0.124714893583212      -0.423682081581688      -0.410090815379752     
  0.484889621255382       8.260787048297900E-002 -0.232471373280925     
 -0.253260776049814      -0.332169576632670       0.219792850127742     
 -0.391962123994571       0.141997060763960      -0.950014177806763     
 -0.121811959128453      -4.549604602030709E-002 -0.196916856785940     
 -0.304156276292233      -8.899839243747776E-002 -0.141850995048514     
  0.124783405917540       2.869005053707485E-003  6.458978360329704E-002
 -0.193660557461824       0.347210926390792      -1.927553623847688E-002
  0.198448841358034      -2.891220066422055E-002 -0.368570261403896     
  0.662501374370351      -0.223138871910603       0.199366280261651     
  0.212245241739795       0.256128176507772       7.490841782384317E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4745553557042        6.72360890280047        12.3756498291162     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.189754519964861       -6.57257580221810        5.29980345608315     
**************************************************
     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
--------------------------------------------------
  2.204758800779923E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08505431986589       0.326750020900131      -2.541915524904011E-002
  5.004369688240270E-002   8.01496014796411       9.916057128599978E-002
 -4.079709999218314E-002 -4.443506854941453E-002   7.85260552167984     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92064624521680        1.69272631335835       0.616866733039521     
   2.95423865413182        1.42643510220005       0.450255290679185     
   7.07354369845113        5.65886229580187       0.542187755325974     
   6.62482434377722        1.08701757926730        4.52288138380263     
   3.01557126091352        5.40639406139257       0.616189145912928     
   2.39618974670381        1.02549761366159        4.34420033320824     
   6.53031857296142        5.29122437211807        4.36968659880191     
   2.57021842364410        4.93265428692261        4.58756229393234     
  0.754332236675150        3.30057285355875        2.56891323023023     
   4.65183605232690        3.39323545613390        2.57496907442866     
  0.830471583114836        7.18449708328366        2.60021660602141     
   4.80989267241340        7.51530180905398        2.57951690948151     
  0.688108412653856        3.16825144934100        6.49454334723516     
   4.83644345708075        3.32641528242264        6.47368314263149     
  0.734798498335358        7.08924224624960        6.53385678169583     
   4.80742778637667        7.31183996115557        6.45871143185136     
   1.01859051574870        2.94892741962068       0.591898800789802     
  0.198159648997850        1.31259324949254        2.77917832613730     
   6.95030891020872        4.10695333779039        2.17452825225833     
   4.46911355545380        3.59118837613842       0.658159851607933     
   5.08645451988638        1.41257459701282        2.17614550614198     
   2.63737880584931        2.89815388359121        2.95225726663878     
  0.366290211564176        7.33186736982479       0.652830947579732     
   1.27218134269753        5.24315673420648        2.28787988600024     
   6.79726239668079        7.15606963586762        2.86072237681876     
   5.22484854568388        7.14689416055996       0.598785795286948     
   4.24114811283818        5.26840858263203        2.78437667811487     
   2.80741438508407        7.79461160140663        2.23874950753286     
  0.478545687448026        3.60538856353387        4.53362676766681     
  0.403177922312934        1.03878244094403        6.22368401899482     
   6.77692987055701        3.72613480188705        6.85178363587321     
   5.27716294167795        3.20589910830647        4.42633436366860     
   5.17770830693963        1.42362557042894        6.90343880874441     
   2.73687710798388        2.89672839122142        6.17561279387075     
   1.19702036206013        7.00856027276406        4.57627753815072     
   1.07849058045940        5.24411508949122        6.76482468183626     
   6.77400773639623        7.01436621404692        6.10743247421017     
   4.52173969796272        7.80093474228811        4.55926740789096     
   4.33265458319196        5.19692282937001        6.17263611703427     
   2.83391544611312        7.48610873958052        6.82287734339492     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.066841931301     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.437021182501159      -9.505384503077474E-003  9.718696362919314E-002
  0.322523136677935       0.137440231041611      -0.337187082504302     
 -7.545338558347331E-003  0.201305398096045      -0.268026710059921     
  0.161449904296313       0.812932110572332      -0.148637727268587     
 -0.275165413564882       0.878112040520297      -0.400055470003622     
  0.345521860168303       0.460705062170771        1.32641135043380     
  8.424423801064242E-002 -0.463968444974548       0.401881916649305     
  0.101991640291267       0.418318111743855       5.931650069086943E-002
 -0.568816725110922      -0.310305689561959      -0.488602825344993     
  0.967114954331175      -0.979393335357568      -0.254714462861131     
 -0.659296143732832       4.726087334867558E-002 -0.598437298850027     
 -0.137762750438318       -1.19560814294690      -0.674936293514112     
  7.644700819064079E-002 -0.118371061844003      -3.626221588902732E-002
 -0.506546604028845      -0.140259911907523      -4.739732685584105E-002
  0.498852161668678        1.08647972062695       0.165065054295941     
 -0.492927147743980       9.373185021373888E-003  0.938927132274123     
  0.128842404459397      -0.181037776648204       0.112723734703807     
  0.583054926277788      -0.376712218336925       0.460770691495007     
  0.258550543072364      -0.967620746006802       0.787349146990641     
 -0.367540497695569      -0.224214587386630      -0.250398955042127     
  3.447973196207869E-002   1.45034100169751       0.327071006008173     
 -0.379070188185763       0.134064523884566      -0.423711175419731     
  0.249947630460964       0.485245246573142       6.395145550070182E-002
 -0.446512097898844      -0.304655714482153       0.234928177387155     
 -0.308347797779887       7.220116198439820E-002  0.516402433913212     
 -0.927501583735507      -0.371654773814578      -5.521957641975360E-002
  0.548118773829916       0.550166349121951       0.517873566753039     
  0.225750247055168      -0.307611290260762       0.245661976246247     
 -0.133987684068613      -0.132483725605903       1.158838255705539E-002
 -0.251376932097721      -0.193486920034697      -0.348292896392860     
  0.508094298296266       5.989583969928393E-003 -0.317888269564265     
 -0.162742547275921      -0.468285739715198       0.133428455633351     
 -0.559598132469303       0.248399048379645       -1.15755846730585     
 -0.143418791202895      -0.233901519627311      -0.166032776466260     
 -0.434704997077490      -0.169029382795084      -0.714239599789495     
  6.266271440462629E-002 -0.259086128021105       0.236272167012260     
 -0.243235156145111       0.235135459108598      -0.255366555002719     
  0.384319144269202      -0.163502775007514      -0.172479010387835     
  0.766347882727011       2.386330247234450E-002  0.194376610237615     
  0.261247306631171       0.332814379039199       0.249997962775022     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5578019626119        8.09413082426892        8.41328635587431     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.166218665668757       -6.88758098731708        3.95552518112392     
**************************************************
     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
--------------------------------------------------
  2.204758800779923E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09244359073184       0.319234808207169      -2.675174499500355E-002
  5.000392629561165E-002   8.00919686532517       9.982301403492627E-002
 -4.085833795568804E-002 -4.450176723893930E-002   7.86439257444624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92899809000130        1.68548057157278       0.620905085503895     
   2.95254477879534        1.41889527819623       0.456353830851564     
   7.08727315267347        5.65249983491048       0.536607437547158     
   6.62486689536110        1.08318586861074        4.53371844918047     
   3.02654355654672        5.39270587998902       0.616996457928953     
   2.39265068176391        1.01176505349350        4.35450838747140     
   6.53378396956915        5.27764559729873        4.37553621540809     
   2.57336513896018        4.92600551260532        4.58505574020914     
  0.758300337836009        3.28021174432314        2.57180436964349     
   4.66621682642007        3.36872450718142        2.57165403373945     
  0.820892272777932        7.18450935873211        2.63095711999411     
   4.80232524802597        7.48641368462392        2.57952071939500     
  0.680348459765900        3.16272732398189        6.51080761595192     
   4.83093275668088        3.31482842809759        6.47246717709053     
  0.744091566284010        7.07684016709894        6.56320730407571     
   4.80522628884203        7.30100804978042        6.45590897488595     
   1.02449970074840        2.95711667168657       0.606468857493194     
  0.201596804356341        1.30783662551574        2.78914924281466     
   6.95647482174008        4.08987598274762        2.17781652322192     
   4.47205544904093        3.60678688698045       0.652673745460426     
   5.09657312039240        1.41286486727397        2.17970901058224     
   2.64549641845472        2.88363454246224        2.98926854660013     
  0.343189135163028        7.33259687894608       0.687901107801899     
   1.28489893790688        5.27107702579527        2.25874011114959     
   6.79544350496704        7.16358887652530        2.86690604405422     
   5.24625537756927        7.13665679679417       0.586667287180021     
   4.26230751638215        5.26919764012862        2.80867844538274     
   2.79867473484984        7.77758701775865        2.23579242240369     
  0.452592894839030        3.60658856252157        4.56634714642484     
  0.429853731802328        1.01323808041682        6.22954242686002     
   6.78198700197687        3.72236306742461        6.86144330287834     
   5.27543590702184        3.19866272114394        4.44147790684220     
   5.18250089494617        1.41896642527661        6.92315878922345     
   2.73934237138046        2.92014810254067        6.19268454970554     
   1.20692374092458        6.99805093985279        4.62209766612406     
   1.09378009289764        5.25208689986303        6.76985536351139     
   6.77761205006697        7.02533821899287        6.12851988794291     
   4.51115985146179        7.81460192693204        4.54876693460848     
   4.33923591751512        5.17369828966005        6.16910958433181     
   2.84354382699406        7.47345855556741        6.82512306203067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.963745185902     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.382737149872475      -6.535386660582677E-002  9.424321958579390E-002
  0.341007349097803       0.152033829853753      -0.422804361075674     
 -2.314601025599998E-002  0.106442864641924      -0.143820831873557     
  0.207524994719651       0.808383739191452      -0.144905490283750     
 -0.369809915041037       0.975254543249668      -0.445735691155061     
  0.357424947527605       0.567265310171134        1.45560261689790     
  8.583279214441661E-002 -0.448671926589350       0.426225918637813     
  4.131630793045299E-002  0.337605551759233       0.158148343862539     
 -0.618165162579046       2.742939995052188E-002 -0.245315132323009     
  0.880814125863793      -0.605273356426523      -9.921649209619658E-002
 -0.654721969990987      -5.859005740912528E-002 -0.757677692041908     
 -1.513556669367146E-002 -0.931953472637533      -0.701398062898676     
  0.201814641662310      -5.475829536122699E-002 -4.396890497527507E-002
 -0.415501652797512      -0.119145882082546       8.639159564305816E-002
  0.420921736898233        1.27777025200475       0.129991767592384     
 -0.399153015719562       4.871222967816153E-003  0.998861601607760     
  0.163859131236444      -0.291295328603671      -0.154318948024798     
  0.554116272085100      -0.621907753943336       0.506638919934803     
  0.296724021773371      -0.931832995301163       0.763852956967423     
 -0.275844535301643      -0.462603330493944      -0.133248105515509     
 -3.480584119778465E-002   1.22543183780007       0.265527313173024     
 -0.430490218059759       0.279501635878306      -0.617810704986186     
  0.364209967531583       0.555580081181632      -0.194363085605937     
 -0.533470349764375      -0.417772405405551       0.525572127635596     
 -0.394267435449461      -2.284138892558805E-002  0.606194288508819     
  -1.06120223012696      -0.373575040243718       2.839269515397804E-002
  0.554076233121821       0.389790445174983       0.377049461680962     
  0.416610117098665      -0.225537960968191       0.255697415979826     
 -3.062262860425722E-003 -0.136685781578560      -0.186400775666385     
 -0.339028344672476       7.787700764932702E-002 -0.233792695855936     
  0.484813883795633      -6.726580746883294E-002 -0.306866918195010     
 -0.124537218062633      -0.552602924249187       6.174998169364133E-003
 -0.625694337499342       0.281237970309931       -1.19611699748075     
 -0.196584490499777      -0.395774224346756      -0.138525402751867     
 -0.521665249156440      -0.257369042744712       -1.13877983253764     
 -4.987262608289360E-003 -0.466701616647507       0.397517101988602     
 -0.287173635284683       0.114633781354089      -0.373999337783671     
  0.496169616488820      -0.291951446676661       4.715143044273125E-002
  0.780376988164903       0.254056192107614       0.154633124905096     
  0.299997732816080       0.379476672276784       0.365965854790650     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8174503011987        9.76247948066623        3.92008224554499     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.628328420675685       -6.67680327179492        2.22095967547576     
**************************************************
     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
--------------------------------------------------
  2.204758800779923E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94814487289846       0.209541390149799       0.100865173522558     
  5.064307880720281E-002   8.05460486031849       3.145888098546450E-002
 -4.122895515514464E-002 -4.490543320448354E-002   7.93572878886278     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86701409326829        1.28391379169522       0.575733103930684     
   2.93051946747356        1.38682815023999       0.676456281973004     
   6.79001369452516        5.35338854175141       0.799653289653029     
   6.61850367973770       0.995788103089045        4.50728810519000     
   2.71339573210010        5.39535401036992       0.569236930413099     
   2.62596565315733        1.06238257971682        4.57436014765459     
   6.43212244668827        5.01570611657453        4.69166769295783     
   2.50452596482965        5.00639809427495        4.73418688954222     
  0.694624792685627        3.05467262141670        2.65698451579744     
   4.65360940854904        3.20713880770625        2.71161451931279     
  0.703065461372869        7.08069755780961        2.64496561319024     
   4.60855926120577        7.06552169956590        2.64279355318661     
  0.650552080757778        3.09717648565246        6.59815814046634     
   4.62857290347928        3.15201197058807        6.67813069323986     
  0.713811684227047        7.11101801888173        6.60203217418718     
   4.73269406198793        7.20527955101679        6.66375867621831     
  0.935286701534183        2.76879791610238       0.626153196558850     
  0.450206294958351        1.12894204821367        2.87409064233897     
   6.61855498974604        3.49934502669239        2.51486313584740     
   4.22660482308879        3.55225772360708       0.552022595590386     
   4.92250628144514        1.29240354488281        2.30109901833600     
   2.75012982332987        2.81137364522362        2.98487407908865     
  0.419912512504670        7.24299363588228       0.642557292420299     
  0.901065029585289        4.90775632584211        2.31398879837215     
   6.66737830345313        6.99053742342916        3.02773818279511     
   4.90886276383306        6.93469468805279       0.652553583127192     
   4.44267458887289        5.06675100275914        3.09480948317646     
   2.67540287009753        7.34010859006243        2.31296296548928     
  0.439317359044633        3.56540142453415        4.69337137990370     
  0.377161805110783        1.00733077963725        6.32727946115928     
   6.64933390470892        3.56649264163819        7.03253025565768     
   5.23488451512380        2.82495193504386        4.88382653911868     
   4.91031030861387        1.37213260316674        7.12190778809165     
   2.63131979017073        2.93164432656560        6.22757414709414     
   1.13253774976453        6.97485891854535        4.54963571219419     
   1.03314414521529        5.22679124265249        6.86184416982631     
   6.62336134413815        7.02844030741967        6.42039950690710     
   4.58840509107515        7.74473160720190        4.69320298348734     
   4.35567222431499        5.03536942725891        6.34683720435898     
   2.77431064388980        7.52503858021956        7.02146484646560     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.123942535378     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.423745496851595       0.797281296008223       0.647921692293523     
  0.118543691527438      -0.701772596528351       0.126440660710659     
  0.228693819692270      -0.206936683729652      -9.625906626577214E-002
 -0.396104817848678      -0.148901116168284       0.664754157836445     
  0.414107124996554       0.186547664409427       0.574892573038727     
 -0.351450376411374      -0.495188641259254       0.369181664183337     
 -0.191396517114208       0.406510530089601       0.303549014341948     
  9.060503649774423E-002 -0.356544143111980      -0.632628155362430     
 -0.151684339945342       7.770605575845853E-002 -0.396203514846227     
  0.698105545181580       -1.01471921054483      -0.451531155789621     
  0.430697011922368      -0.204718120954769      -0.476119906971858     
  0.745262843592511        1.41155287547167       0.587299649397794     
  2.247004126174049E-002 -0.258909546055128       0.244386126005579     
  0.648738187210907       0.925261997946079      -0.233032557737733     
  0.196783324149725       0.734548956843432      -0.511048670204270     
 -0.784212335169524       0.557510577172100      -0.282252403286097     
 -2.756980603121918E-002 -0.147765819171575      -0.461166212052593     
  0.209670695138870       0.160406119024564       4.598847312002844E-003
 -0.193835601964001       0.329394694459964      -0.357463770007208     
 -0.164009013931260       7.216234686204021E-002  0.798141535734761     
  4.340685333420888E-003 -5.853197392715601E-002 -4.511749685423518E-002
 -0.351912369362963       0.135463980611880       0.205057434805787     
 -0.339238632326379      -0.165389953187164       0.580370374963189     
  0.269269457549822        1.00371372474673      -0.111049949075792     
 -8.934766985432618E-002 -0.304175953814541      -0.313673274611095     
  0.464828205065181      -0.676453775108992       0.384542847060208     
 -0.300044230613246       0.529049513865881       0.271070847946665     
  0.252173394424287       8.257587307976279E-002  5.052692589488836E-002
  0.377791367398553      -0.480925777510124      -0.205406293288693     
 -9.863525558017808E-002 -0.425085386182349      -0.257678356899496     
 -5.616141326194384E-002  0.165855510393322       0.326952129825169     
 -0.785973415399494       0.401255522081955      -0.658540009749276     
 -0.112166441723593       -1.11397852501139      -2.500014525961412E-002
  0.302102363133262      -0.478493706000750       4.771186338499569E-002
 -7.193901564227771E-002 -3.559672438082858E-002  0.765373020706888     
 -0.189320412444304      -0.209250404417256      -0.195693279933096     
  0.257141316482299      -0.314802291560496      -0.186773972547386     
 -0.645336989839831      -0.646261438150790       0.155183241083881     
 -0.101175241603231       0.799784414036035      -0.653955974436479     
  0.101427444694139      -0.288653012593960      -0.590406160656495     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.65736471659367       -1.13326351699184        2.04560452409653     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.0809475697579        5.61944556179219       -2.59800631545151     
**************************************************
     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
--------------------------------------------------
  2.208469910605239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94452834411297       0.200700652518252       0.104838981419780     
  5.073166271173159E-002   8.05948044811166       2.025068541285890E-002
 -4.125991505550423E-002 -4.493915386832973E-002   7.94168793508987     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86274040549513        1.26953024962175       0.588038285252938     
   2.92704777441495        1.38620857973465       0.673390011412033     
   6.78509365772785        5.34874285337379       0.789409818894045     
   6.62676922230532       0.986755865112198        4.51556184470126     
   2.71348405756295        5.38647200961497       0.567216126496786     
   2.62182291418774        1.06047004438601        4.56635047447318     
   6.42609693279225        5.02025188539261        4.69606164863471     
   2.49800590878720        5.00277313098372        4.74493810337892     
  0.689589200568323        3.06288090929467        2.65604054108087     
   4.64214703894241        3.19560362761255        2.72372444421156     
  0.709132084863611        7.05540858052675        2.62203583762352     
   4.60220338434366        7.04477894741259        2.63482814072758     
  0.652233992400823        3.10766606750406        6.59902567809120     
   4.64447826759279        3.16219229862592        6.69446043210101     
  0.705083630528174        7.10893558355323        6.59224517840732     
   4.73645355474033        7.21231402174406        6.65554029056309     
  0.930094745006748        2.76707591558669       0.605837232309938     
  0.471739153514950        1.13088932327367        2.89476624254888     
   6.62504245349168        3.48484317308415        2.52034287856115     
   4.21185959463367        3.54546295141573       0.555868480424271     
   4.93166944557658        1.25975373881029        2.27705028318880     
   2.72236800652196        2.80040419569626        2.98460755996349     
  0.391107054296072        7.24238364131089       0.648176244572758     
  0.907780401642920        4.90801333084297        2.32611717045392     
   6.66859855085855        6.99167465785250        3.04128348247909     
   4.91428546903324        6.91933863335469       0.648288811901466     
   4.44826640840026        5.03878367434382        3.09180646192364     
   2.66212830672245        7.33333215823329        2.28519286149994     
  0.431577038112251        3.59854564096880        4.68969661570885     
  0.360662643276908        1.00280825301281        6.31578325546563     
   6.63751112784059        3.57184344142344        7.00566022101013     
   5.22992828210901        2.82848465510567        4.89826280649579     
   4.92722417946885        1.37310845730884        7.09432554731892     
   2.64741808895357        2.92138061841524        6.24717485629237     
   1.12321900126226        6.97568259605912        4.55305718226583     
   1.04238388816195        5.22506838197067        6.89076173921163     
   6.61643541294535        7.01387222220368        6.45646095508984     
   4.55852236375227        7.76565955385952        4.69107980728921     
   4.37623582174627        5.00754271186380        6.30878737289697     
   2.76690890281144        7.48113373804745        7.03302840084490     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.045964494791     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.515293898968983       0.800215591256888       0.567604094767496     
  0.178294199283314      -0.770032233773054       2.394914339808510E-002
  0.196078456846567      -0.209698425053751      -7.915099354658013E-002
 -0.499604442140304      -5.404713460458406E-002  0.628089079343907     
  0.472623617291756       0.255742519187196       0.621089673623653     
 -0.459089820627086      -0.468512382667560       0.480421886722184     
 -0.233172012756753       0.332330907144435       0.267987952687074     
  0.143207380824970      -0.309859459471480      -0.652562138835507     
 -0.144573212418871      -0.152858095068319      -0.345032861798633     
  0.869936837239912       -1.30194013737981      -0.536361223391291     
  0.301586738373387       4.963920374458909E-002 -7.703121759994123E-002
  0.725644736310205        1.51784789098428       0.611926288072288     
  7.335797716860897E-003 -0.375069289983451       0.141690814727214     
  0.561829601960295       0.509909523923883      -0.581609217596337     
  0.294745248160580       0.746461195966402      -0.328412286606511     
  -1.02693491338237       0.485326684165257      -4.418342453159903E-002
 -5.558177680729887E-002 -0.133974419863133      -0.344756493603005     
  0.133387134969814       0.160475001700246      -7.033797845673943E-002
 -0.255883523713021       0.293653859492547      -0.392383783158314     
 -1.840439283404203E-002  7.200178358219970E-002  0.789118808724400     
 -0.152126111939635       0.257163355265913       7.787078602186814E-002
 -0.111378010142763       0.194252024997318       0.115659449454199     
 -0.248239171667969      -0.191709795675548       0.400890135424080     
  0.260327991269493        1.06732804573121      -0.246871318265814     
 -7.453797178864092E-002 -0.358111249240913      -0.336698363506664     
  0.428740207080997      -0.686058460620419       0.252401085511483     
 -0.403388696505930       0.837062615268154       0.302382640118339     
  0.312336934553806       4.205415693519016E-002  0.116576291659243     
  0.554888338786316      -0.605526131477582       3.159719855624644E-002
  8.124271777640720E-003 -0.368946734046773      -0.175166315519215     
 -5.419554035516334E-003  0.220642937848998       0.562145565628530     
 -0.728546864042817       0.267477881362425      -0.893789463975558     
 -0.163828946377736       -1.17304134950994       0.252800828168464     
  0.162851482173005      -0.433074073152972      -2.795246969129432E-002
 -3.702267887474495E-002 -0.114894805103630       0.563246911660302     
 -0.378016985521893      -0.243005954390623      -0.398357965144633     
  0.353686137306975      -0.316204346044547      -0.376468636645060     
 -0.372266928855251      -0.839250179809456       0.115009612964573     
 -0.217298942096643        1.14932443994191      -0.440312565010760     
  0.137042511591580      -0.100900891568298      -0.587973717383752     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.05733049119480       -1.03010593414637        1.16355206523409     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.7632436795904        6.52841997654095       -2.40425925542586     
**************************************************
     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
--------------------------------------------------
  2.208469910605239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94087726238290       0.191054350386312       0.108840872103267     
  5.082121759613199E-002   8.06405181918507       8.482402463929915E-003
 -4.128474199536653E-002 -4.496619468188971E-002   7.94646661213123     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85825963526195        1.25561913833959       0.601637652808583     
   2.92411670876663        1.38384906968428       0.669864312627245     
   6.78093806031852        5.34328416807180       0.778730553364220     
   6.63391870433336       0.976737178604142        4.52455509935177     
   2.71472260395762        5.37810278393084       0.565751884349459     
   2.61711560596958        1.05841661750870        4.55830545934833     
   6.42092451973630        5.02333203944594        4.70067721806576     
   2.49184000502352        4.99863359629530        4.75372170648132     
  0.684114804293941        3.07009920065621        2.65354702767447     
   4.63368404089105        3.17933773920457        2.73208699643583     
  0.717593750126731        7.03053467631319        2.59852887214351     
   4.59862152612410        7.02900157732451        2.63016182691270     
  0.654214248054796        3.11658209545492        6.59834552329290     
   4.66026353360619        3.17343421378387        6.70751676098893     
  0.696434295952640        7.10757576713308        6.58096852269229     
   4.73536557339149        7.22115035052449        6.64651962718583     
  0.923809500052616        2.76251003098204       0.582043765507698     
  0.496649739735807        1.13516319432794        2.91395214537212     
   6.62546167664366        3.47427665054674        2.51974613983934     
   4.19485162643742        3.53934162638023       0.571077761723405     
   4.93886235292091        1.23079807856962        2.25431529243997     
   2.69254074125828        2.79110272160638        2.98525848079485     
  0.357645187726718        7.23901339828215       0.660298741300213     
  0.918840208121698        4.92624747005042        2.33316604374626     
   6.66601652729674        6.98642800632508        3.04897405075140     
   4.92428646249982        6.89829801914558       0.651353594943337     
   4.44834760016588        5.01908518663819        3.09250890788948     
   2.65535282796322        7.32555779167955        2.26128199266081     
  0.431319343178367        3.62229383219777        4.68418909068402     
  0.342331354366867       0.993818588628522        6.29917408787234     
   6.63067983150311        3.57977784929224        6.98378227821642     
   5.21406584430804        2.83843628673135        4.90068995684396     
   4.94176466764132        1.36110671517015        7.06997941061910     
   2.66215245693726        2.90177876308180        6.26520511722094     
   1.11273689803942        6.97547692234397        4.56192543520578     
   1.04391158275668        5.21837692080163        6.91259037379193     
   6.61534810081053        6.99349160747207        6.48595088756745     
   4.52553740508632        7.77052314773094        4.68656468864746     
   4.39397380661954        4.99322150210861        6.26046043247382     
   2.76392951013108        7.43877701674410        7.03105743655764     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.015762934207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.573002481522518       0.784541587922591       0.479726965344492     
  0.202255084114758      -0.804249205267953      -6.759816706831068E-002
  0.189585771478007      -0.177648429248726      -3.708158070776907E-002
 -0.600648578346755       9.673033246879051E-005  0.573166013360096     
  0.500315356560411       0.316918871152160       0.663223752230784     
 -0.583539369672367      -0.452811878689438       0.578468128750924     
 -0.249584651944834       0.303075700927666       0.177269182208964     
  0.202359120219522      -0.244143349989972      -0.712959615764175     
 -0.106018736531882      -0.180606031980931      -0.316832878114825     
  0.898709489108012       -1.28753759655899      -0.536764622865257     
  0.146030875410256       0.284418722778033       0.385111223073576     
  0.706045091331824        1.53231909114637       0.623719234572826     
  2.032573920834097E-002 -0.472748367039753       3.308140609074273E-002
  0.411664453975369       5.073986424656401E-002 -0.817600807210498     
  0.367008672475088       0.668201446280547      -0.142617913448690     
  -1.07102040903944       0.355642626005478       0.182142482027718     
 -7.017610132331074E-002 -0.122939972549332      -0.192052726431439     
 -1.240828945214657E-002  0.118757702587716      -0.127567154756329     
 -0.208317276787347       0.227789510207123      -0.397129952109103     
  0.171023888515710       3.084568533436319E-002  0.581637469301037     
 -0.274872176893182       0.474518612502238       0.198134667257560     
  0.168269254660565       0.254373650560738       2.167272605584376E-003
 -0.103018269371879      -0.163905303777517       0.113382736941967     
  0.216781408212116       0.812728451647836      -0.326354735150232     
 -5.767559681799789E-002 -0.342065770031055      -0.302373172934273     
  0.321585736583952      -0.648161443515338       5.350219635042266E-002
 -0.457198348210700       0.932609017598648       0.282373296503716     
  0.362481358419428       4.808970094841609E-002  0.145121888607208     
  0.622457002497038      -0.697550553347594       0.230463435346800     
  9.923475749723350E-002 -0.272459477800700      -6.188773464229765E-002
  4.313234143899484E-003  0.213751626621279       0.699319347902646     
 -0.606922051572003       5.406239909151733E-002  -1.00382677819916     
 -0.188759587943002      -0.992718858918076       0.438109432976716     
  2.922294363864152E-002 -0.337715114470187      -5.958639727314097E-002
 -8.511204840444615E-003 -0.172422866815299       0.277004718271323     
 -0.493311598987978      -0.212789649688644      -0.525824626958412     
  0.306131238953415      -0.279101022755868      -0.529133805176941     
 -6.835214173071417E-002 -0.928778303080779       4.165155595616019E-002
 -0.307015111597662        1.27785988091476      -0.108399809414445     
  0.102619673411326       8.337467758518363E-002 -0.511367744013430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.41754714859067       -2.22374612486906       0.440248272142921     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.9125376515672        7.45775766923984       -2.25203064749908     
**************************************************
     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
--------------------------------------------------
  2.208469910605239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93852525287585       0.181095407389968       0.112349872606828     
  5.090665765878435E-002   8.06854947445510      -2.578499327433988E-003
 -4.131025069959323E-002 -4.499397805427609E-002   7.95137651483839     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85397745837239        1.24324608130561       0.616491870179776     
   2.92207589349165        1.38026015636490       0.666564452870338     
   6.77839942993226        5.33724944517616       0.769188675165718     
   6.64180256585158       0.966372615949702        4.53394719968214     
   2.71666080731655        5.37077013073270       0.566102970023663     
   2.61194139152236        1.05619357179903        4.55199696369970     
   6.41729077066532        5.02611608743351        4.70703513437930     
   2.48631241384839        4.99385025160323        4.76108750144101     
  0.678921763780872        3.07722296015167        2.65048552304611     
   4.62928347647962        3.15642228927837        2.73969754280212     
  0.725972736526629        7.00591141490039        2.57711439917214     
   4.59854173196898        7.01835489343402        2.62805264665551     
  0.654673781663957        3.12404883990994        6.59818319087692     
   4.67856738073575        3.18599544410559        6.71733658436343     
  0.688693798380606        7.10752060946242        6.57045652345696     
   4.72987833495725        7.23134321470796        6.63772633628565     
  0.915889473487481        2.75626403694640       0.557233413821330     
  0.519991420223339        1.13782624380125        2.93195500064152     
   6.62533807939159        3.46676870036522        2.51451816475985     
   4.18066461688823        3.53437753165369       0.595003730708459     
   4.94340136792682        1.21075489985199        2.23621129568631     
   2.66650263386732        2.78385229571449        2.98530165402311     
  0.323598015854534        7.23426781182398       0.674888416346552     
  0.931493461811450        4.95741021295576        2.33546242674324     
   6.66159715963047        6.97412182572793        3.05289111003518     
   4.93924931628375        6.86987721793801       0.661453564443774     
   4.44255551453529        5.00884680794745        3.09933808440158     
   2.65593443802032        7.31707573687318        2.24010142959142     
  0.437424866506741        3.63338448879926        4.68084848310880     
  0.325769022016029       0.980314670087630        6.28007625137160     
   6.62753087732863        3.59142515576639        6.97091506401968     
   5.18600905068390        2.84815239349497        4.89012222243491     
   4.95487422559990        1.33993592431756        7.05107843001331     
   2.67209150609519        2.87601678441172        6.27936721023158     
   1.10080388639098        6.97552435966966        4.57425560664307     
   1.03576859283871        5.20655709923416        6.92712027449682     
   6.61971580500748        6.97151985345674        6.50890193124699     
   4.49269028472276        7.75982312939982        4.68150275792326     
   4.40863799976280        4.99533839732534        6.20939051790878     
   2.76215741799643        7.39967037468902        7.01930096369586     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.017199783200     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.579367317386259       0.742689844138758       0.382273234617492     
  0.185866848042724      -0.781229519570682      -0.143686372275878     
  0.203311500741908      -0.134083645054950       2.508889898450410E-002
 -0.677987989805159       8.514623598816419E-003  0.513022506592771     
  0.486746635095023       0.357294209767581       0.661655447861506     
 -0.690556795424173      -0.437443313270174       0.660361894367547     
 -0.229604484312070       0.293554944180604       3.784117381831795E-002
  0.268965581522543      -0.158062059553038      -0.786781259509191     
 -4.439767396226191E-002 -0.124706583202970      -0.288987463769601     
  0.849384853246430      -0.916871613086789      -0.479524547368737     
  5.496671479590378E-003  0.562349693360806       0.840026710202564     
  0.683481216340152        1.47209712117982       0.644903122270965     
  7.105229406384013E-002 -0.559733278055586      -7.843665413230458E-002
  0.129383620674034      -0.363622407814929      -0.971187086179609     
  0.405991635292903       0.512479009933008       2.931802465876513E-002
 -0.928454692690425       0.157117740695206       0.379552075191931     
 -5.879467050090515E-002 -0.136064123893588      -9.239021890030447E-003
 -0.185770263102149       7.162201941392869E-002 -0.190554678252852     
 -0.125142464787179       0.145729168333075      -0.369506693360279     
  0.358861407362253      -3.938428448205251E-002  0.238000668092819     
 -0.350191189899642       0.559228829631451       0.292089260372665     
  0.395958689278189       0.296191327632739      -0.111472885301931     
  6.178795584622294E-002 -8.535949553930035E-002 -0.198656128671209     
  0.162729220360214       0.325926021778911      -0.353051351576147     
 -5.589102239627786E-002 -0.264852435842519      -0.229355490682346     
  0.141873558490477      -0.533987325929625      -0.168038923844388     
 -0.448570268305614       0.780287123024311       0.209322503837737     
  0.380367054212986       9.563654758103089E-002  0.148025528179092     
  0.566917652931417      -0.737139965418404       0.348530969022633     
  0.160365408723209      -0.133033705950076       7.796962954379266E-002
 -1.432720344255242E-002  0.127834346587919       0.703283426931442     
 -0.423167708919128      -0.162726061159619      -0.952201626890893     
 -0.196277624776591      -0.665741261328663       0.543831024382605     
 -5.942735087162354E-002 -0.204349349538857      -3.394838338874392E-002
  2.027873636279098E-002 -0.229291895800332      -4.570207161665993E-002
 -0.496157699648445      -0.104000883085575      -0.556209555640090     
  0.141718727286146      -0.208058729323256      -0.645333257660431     
  0.210033724685549      -0.914854161084832      -7.806005912678049E-002
 -0.353491334526624        1.14962827940414       0.306238646039095     
  3.568038207411779E-002  0.250480280883052      -0.374206751361066     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.85166899341153       -5.54569522390645      -0.937202983360158     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.6614000044349        8.13918025471048       -2.29241938700035     
**************************************************
     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
--------------------------------------------------
  2.208469910605239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93587520695561       0.170762277799263       0.115727299314037     
  5.099496254257826E-002   8.07383751776742      -1.322839636235027E-002
 -4.132997985796769E-002 -4.501546650578447E-002   7.95517397343118     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.84802164862662        1.23232726670107       0.632034968473124     
   2.91880584630410        1.37494766073000       0.663798075634906     
   6.77479024710088        5.33088764386154       0.759787798447520     
   6.64871901077607       0.956341367727371        4.54316140298862     
   2.71945875348402        5.36430483201136       0.567626192403197     
   2.60598241681769        1.05343235198538        4.54602321829812     
   6.41384454776011        5.02999631479706        4.71220100054143     
   2.48057815452968        4.98876836627157        4.76698355889418     
  0.674092599505659        3.08490301556580        2.64416112610590     
   4.62762770454113        3.12851516737837        2.74422269422967     
  0.734273076010314        6.98473895187438        2.56026365411560     
   4.60045387729606        7.01417346577385        2.62769058575725     
  0.654708401917826        3.13037369186597        6.59656225127098     
   4.69608458778635        3.19850648507267        6.72277246149073     
  0.682301736917197        7.11045465161870        6.56075543350526     
   4.71871344623354        7.24219546912920        6.62941040913668     
  0.906612578617965        2.74648242927341       0.532865982732941     
  0.540166577815233        1.13831020623599        2.94705597051278     
   6.62614494504410        3.46071294450765        2.50646598166451     
   4.17352399185215        3.52957327212433       0.619402324705289     
   4.94404700150609        1.20215303752787        2.22401194029712     
   2.64841709575581        2.78025519681551        2.98509345499467     
  0.293217567128641        7.22784123328219       0.684880139015719     
  0.946056797210336        4.99656113294295        2.33175569498905     
   6.65547285338171        6.95802293617453        3.05121327529054     
   4.95459395952718        6.83582524456944       0.674907024481882     
   4.43168165260159        5.01003206225272        3.10992455154152     
   2.66369203695933        7.31052095048068        2.22350788708008     
  0.450028876395766        3.63119902640261        4.68147948416265     
  0.312003097206971       0.965979959391615        6.26154190617289     
   6.62886600795440        3.60361687928451        6.96644573115729     
   5.14923911804041        2.85546608383519        4.86241913203595     
   4.96183339386613        1.31203255734402        7.03805565983349     
   2.67771823708153        2.84560316310844        6.29110561815891     
   1.08849752266051        6.97241130885039        4.58523137598162     
   1.01952334731958        5.19362623072042        6.93503284621327     
   6.62646468138606        6.94833131341140        6.51927158417404     
   4.46301853015831        7.73663254904781        4.67482887908256     
   4.41912643840478        5.01226432401193        6.16298098764333     
   2.76055257821868        7.36743606762054        6.99856429710181     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.010028846918     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.528595469029214       0.689005274460801       0.278777530975700     
  0.141221072747724      -0.705436757690046      -0.218242575678486     
  0.250413955154536      -0.107249544374986       9.711490721839711E-002
 -0.734702496468021      -1.246361511846030E-002  0.456002075148570     
  0.446054746347313       0.378051468942231       0.614713793236961     
 -0.740945170098822      -0.419955062471793       0.728811574100825     
 -0.175448742012472       0.272125276958384      -0.114000485026118     
  0.356640729713258      -8.077004041281657E-002 -0.864695260578617     
  4.637928955767871E-002 -6.390792312237525E-002 -0.230043117753260     
  0.764134773886024      -0.270835469316213      -0.365417378084103     
 -0.113022422459097       0.912950889393511        1.16387386411009     
  0.666137904478691        1.34252161169142       0.674203911998434     
  0.138570945879254      -0.638771745923419      -0.158619771286650     
 -0.194850007765485      -0.684972840314436       -1.10430043606019     
  0.405069037488854       0.296860578855285       0.167758542274918     
 -0.633088289559706      -7.963749990337257E-002  0.482314457945485     
 -1.839842183838425E-002 -0.161970177164208       0.188114105559928     
 -0.347348040237878      -9.020665198250176E-004 -0.255049164888308     
 -4.892022318666184E-002  7.246060531287517E-002 -0.331334905307698     
  0.482885923853618      -0.100694568261148      -6.383398790991887E-002
 -0.376772170888365       0.494959431719088       0.341458027676454     
  0.509286311849878       0.311317758556452      -0.224435553169972     
  0.217029590831823       4.856019913770204E-002 -0.421661595820374     
  0.108729788083177      -0.287682274536822      -0.334589481791404     
 -7.665106030383541E-002 -0.150045044200088      -0.132662401325806     
 -8.403794841914410E-002 -0.346389920327530      -0.348681612556305     
 -0.385034369457297       0.427989990783461       8.835384981377072E-002
  0.360357477846009       0.172739128028824       0.122506730361537     
  0.403577592319517      -0.704467538685443       0.353390681607818     
  0.194051649219804      -8.339568975574975E-003  0.204994419357990     
 -6.932781163764942E-002 -1.296167552619948E-002  0.581614187866554     
 -0.216098589120314      -0.333766741125592      -0.710390130721843     
 -0.168054584140310      -0.308414820604406       0.574054810461401     
 -0.126621401993780      -5.072136230435222E-002  1.465470531121825E-002
  3.891532433778120E-002 -0.259673143352265      -0.346022147544319     
 -0.383498531038747       4.642864937409361E-002 -0.508799920014911     
 -9.453114961138653E-002 -0.101848143151873      -0.705039264179290     
  0.405767310000267      -0.800230913443859      -0.233426039981429     
 -0.349838005085022       0.844005451955808       0.711818699227791     
 -6.729341476812171E-002  0.381322331452685      -0.200197400875728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.55896677928610       -9.27897031947919       -1.97474714487418     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.0727718822025        8.66869164333508       -2.82408989820017     
**************************************************
     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
--------------------------------------------------
  2.208469910605239E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83189354396732      -0.158538670800538       5.085228860629015E-002
  5.145408016674029E-002   8.06099192984893      -0.117913998863828     
 -4.145165719763461E-002 -4.514799408581707E-002   7.97859436728098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62676563660018        1.11508484630762       0.761296244855348     
   2.81993693754256        1.03065953504215       0.559132584611468     
   6.78764266805196        4.95497582202474       0.619946567611261     
   6.39484199673566       0.650198284768220        4.70535103431734     
   2.90599556631348        5.19953293918286       0.652210408420428     
   2.41123195006654       0.825189146475861        4.52103268046060     
   6.38950221860632        4.87700832650463        4.60362548613840     
   2.51400767567538        4.79262208924943        4.64520732232861     
  0.713356759353870        2.95419316749957        2.53552348833183     
   4.64869060542659        2.93022160888703        2.60220354951226     
  0.690421591723806        7.06959977110152        2.43529565457914     
   4.60716878147381        7.09115200285000        2.58538671563897     
  0.618714207369612        2.89225566901665        6.48879029727958     
   4.55595378721595        2.73913438546716        6.58879423657512     
  0.754771225605915        6.99747217559841        6.53003522262090     
   4.58995901349776        6.91660362581633        6.53683879519398     
  0.981807253462242        2.71813110718635       0.580711298948089     
  0.345923595347352       0.889205284085843        2.96561149682931     
   6.59226265272640        3.22969156721218        2.28189840913231     
   4.23139708737269        3.27657683797936       0.447725745325965     
   4.93214620675904        1.04607937654915        2.29472754921155     
   2.68519206529052        2.60880457898663        2.76256403374199     
  0.353757062745474        7.37697086822326       0.381632960422265     
   1.03653856132511        5.24314470267531        2.19831257307401     
   6.55195941712440        6.69983101853546        2.91911376257099     
   4.94933185087316        6.62379171389770       0.710474824155250     
   4.34750011115261        4.94900547542651        3.01890107543379     
   2.69382478662641        7.47388177583306        2.16215385660406     
  0.502839077679578        3.33612099646001        4.48621359523995     
  0.455354115627647       0.883180662862020        6.24355363149736     
   6.53257949510403        2.99765204391006        6.88583467536049     
   4.89006970278355        2.66654333248277        4.62127447326645     
   4.86712590316412       0.739039141568366        7.07037274714752     
   2.50501729118836        2.64484434885130        6.16858387514794     
   1.05904831079854        6.82162173763796        4.60086247222131     
  0.938273664712716        5.09871814168906        6.88239789896989     
   6.46213380799196        6.56199720506863        6.23944336645719     
   4.40832057323534        7.44078318190315        4.40012077577174     
   4.24299343744231        5.12615120172617        6.17444190166161     
   2.70591057086352        7.19467472056975        6.91926850989984     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.093843918643     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.849464279092719      -0.856354388293100      -0.996778814515156     
 -0.446769564586288       0.751586237219299       0.319229871632489     
  8.023717930111082E-002  0.706683266617367      -0.468753861736456     
  0.557924624438829       0.331031165944375      -8.808038091709125E-003
 -0.626178192173500      -0.140452466960255      -0.446338518661948     
 -0.108770613551607       0.317399197382600      -6.353752554849681E-002
 -0.177442917504969      -0.513237752163378      -0.287051141330456     
 -5.870787011864720E-002  8.467534989884436E-002 -0.417996694712506     
  0.508014548269559       0.539625103105498       0.158899097240434     
 -0.760710319132380       0.926159911940722       0.296172412709916     
  7.769546178702208E-002  0.670386857983131       0.656813583122167     
  0.664259689522863       -1.16377361974736       -1.20327622326803     
  0.263025602235259       0.564731926223100       0.602605024856880     
 -0.109921088994538        1.26951760847504      -0.925659608707817     
 -0.818569336014609       0.358081874880517      -0.350150992409493     
  0.176061036598227       0.560391523237852       0.469043203774225     
 -0.453648525171057      -0.224464629842605      -1.349660113803614E-002
 -1.518655181611436E-002  0.293460177978958      -0.242305151481769     
  0.115980159501778       3.756289959447387E-002 -0.144654129867978     
  0.393883600883778      -0.357299859799238       0.591619727781811     
 -0.249949661541022      -0.147350992629699       7.960124069243424E-002
 -0.394136783742850       0.107836804097981       0.362494540428165     
 -0.163452306637460       6.255310701087625E-002  0.717433128385489     
 -0.247659559924238      -0.946867846843162      -0.165592929026284     
  0.211773413039602      -0.358060896749765       0.195422468141577     
 -0.214997941174550      -0.383809297761742       1.278730880724670E-002
 -9.171089883342859E-002 -0.552280103668830      -0.392732481932126     
 -0.153500350174502      -0.366178962531080       0.222674975597777     
 -0.498653289155450       0.240988434095678       9.039069615791687E-002
 -0.217915601096535      -0.157394308353205      -4.073434440682650E-002
  0.246985934718529       0.375337789078068       0.190644938124749     
  0.249772473070374      -0.345055002766764       0.725194046738152     
 -0.217564842616997       0.313570241535767      -0.333313326067010     
   1.03159520071742       8.680333648964849E-003  0.134827928580834     
  0.217019851962518      -0.583747124483134      -4.063947793244178E-002
 -0.134168494009667      -0.649933919824098      -2.113666622316583E-002
  0.892366915696421       0.118078637303499      -0.298419911802921     
 -0.481810835655093       0.300622972535592        1.06091853843459     
  0.241420630822050       -1.40605808478589       5.889171699168196E-002
 -0.134482521956024       0.235981387979621      -9.628612855286309E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3802583970160        5.03221374595061        9.53005307583730     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.4659187185819        10.2193603786880        1.73283205562879     
**************************************************
     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
--------------------------------------------------
  2.212741427955788E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82930665108670      -0.167922358971015       4.909584882751759E-002
  5.141847458316100E-002   8.05633846872622      -0.116702037877548     
 -4.145988336931807E-002 -4.515695380361817E-002   7.98017773671684     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62353666561658        1.11279619272476       0.754315054967719     
   2.81583044520958        1.01942009883642       0.562133009237088     
   6.79316783787663        4.94049803243233       0.616886074788327     
   6.37325496847686       0.645279404497851        4.72008841907110     
   2.91482358860228        5.18989975462916       0.653178960241915     
   2.40597347275798       0.811010005711859        4.52412959510729     
   6.39665112198999        4.86283748256698        4.59984271583989     
   2.51977396427262        4.78455820766988        4.63720315993945     
  0.711353343150726        2.96096762134864        2.54486746449085     
   4.63899165636496        2.92907660836132        2.61860198136882     
  0.678037150392139        7.06611024401283        2.44242271870204     
   4.61083458728738        7.07198685589874        2.57502517898533     
  0.617467847693125        2.90761500119369        6.48618633724300     
   4.55358300752875        2.73857736138176        6.58871629255567     
  0.762921407487076        6.98441846719348        6.52869861420309     
   4.60650813394425        6.90805395674217        6.54735560118298     
  0.989083746401203        2.72127587770827       0.589159852665627     
  0.357905352289812       0.883170914949472        2.97896598484570     
   6.57043021050367        3.22158550927108        2.27803614236340     
   4.20428721136240        3.24268726924513       0.464454024884023     
   4.91220295410053        1.01747082910746        2.28741925979826     
   2.68612242200744        2.63631974669532        2.76488951164938     
  0.343735898449483        7.38841845784081       0.362827945409402     
   1.05658025622145        5.21604049574558        2.19820620202655     
   6.53238745607490        6.69272370638239        2.94176975653902     
   4.93072605204504        6.62245299229737       0.716971164468281     
   4.32336782269407        4.93819478686449        2.97530727245460     
   2.70446918915117        7.46169227241378        2.14251810401116     
  0.493362557961939        3.35052091068645        4.47959300748179     
  0.450819703635072       0.888033208191056        6.22873879807315     
   6.53583943487877        2.97850137092721        6.91595208222588     
   4.89178655132450        2.67746564875773        4.63595868883700     
   4.86541704194859       0.723455273145964        7.05233280608632     
   2.49130748763322        2.61349824732255        6.14832832448207     
   1.06735791807308        6.81918673480214        4.61998344544499     
  0.922617379353184        5.08774132673176        6.89481848290840     
   6.47861385046360        6.50900826024283        6.25990216576163     
   4.42335032140953        7.45342541161767        4.40843856455672     
   4.26319908325772        5.12478550478105        6.12052924810330     
   2.68952616656450        7.13935632379299        6.94244248606123     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.075598908334     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.753247548454686      -0.771181201976057      -0.836538001525390     
 -0.445536875917768       0.844563928300644       0.308892710514196     
  0.108759362997188       0.677854754707104      -0.460276689420246     
  0.721155483622340       0.437467315511883      -0.147216970019792     
 -0.771776808253814      -0.262629628924962      -0.279816090541254     
 -7.369480171256361E-002  0.423626086994407      -0.176247044517837     
 -0.257002060169251      -0.542182735678691      -0.309133435838668     
 -6.660354541005481E-002  3.052302131762378E-002 -0.556328206152305     
  0.495517884674265       0.506521156212772      -1.078115246555655E-002
 -0.774543071243979       0.642017923045794       3.225952019010145E-003
  0.302873364872530       0.397312891993631       0.503336962028888     
  0.481880681686426      -0.948643101891800      -0.758649425251891     
  0.297447185444091       0.314232812645645       0.681164774312232     
 -0.218715733347647        1.20240479519578      -0.706691107726542     
 -0.985653338787149       0.450778432011413      -0.191879513004397     
 -8.282623474316220E-002  0.262330939729270       0.329196677979156     
 -0.515360363249454      -0.277360067044894      -6.201049411963528E-002
 -8.805404057221770E-002  0.385998290588183      -0.279892146989523     
  0.251995001580462       1.087092649616149E-002 -0.101789398645650     
  0.508304641112002      -0.326380165611761       0.234152005054721     
 -0.123016862714831       0.143444185370315       9.317028769010285E-002
 -0.424652185953246      -7.703790734876979E-002  0.515349139938170     
 -0.140386550317916      -9.508695417317335E-003  0.894525363874690     
 -0.485552823857824      -0.534039433323792      -9.081144444798821E-002
  0.481384396657632      -0.425785723494619       7.096956848745387E-002
  2.139722960520171E-002 -0.461612276450096      -0.213655329067293     
  4.537463189475988E-003 -0.352964459409565      -0.190061447175536     
 -0.393534588562959      -0.432008645056588       0.412264455740828     
 -0.530062146032006       0.239919954047160       0.220488665110872     
 -0.215577920696374      -0.264650782125293       4.999175516271818E-002
  0.123235598874952       0.410478402031843       0.119173764349740     
  0.299615032698272      -0.358681228867764       0.574073319642382     
 -0.171520788787866       0.411541322161536      -0.259896324091148     
   1.16692791605059       0.219719678393322       0.225271246896377     
  0.218445369913627      -0.704958756902634      -0.192036950898192     
 -9.401398779363021E-002 -0.666487176619631      -8.763176614266932E-002
  0.919699976100787       0.314526238755842      -0.228322208026479     
 -0.624530590962767       0.100240911027613       0.803139415199510     
  0.273355569935658       -1.38577261532878       0.299869733586664     
  5.333143883700870E-002  0.398943601018314      -0.192469530470989     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.3402863047391        7.05693920647713        12.4272878593313     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.2749552546585        10.3189243332973        2.35854188253169     
**************************************************
     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
--------------------------------------------------
  2.212741427955788E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82776058744479      -0.175594694665219       4.745810845091600E-002
  5.138220612360331E-002   8.05208282869141      -0.114875273375520     
 -4.146334451758567E-002 -4.516072359020774E-002   7.98084393681431     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62286190904577        1.11065432610583       0.745535397801563     
   2.81114671176275        1.01071691095582       0.565454922634388     
   6.79995950896449        4.92889542115282       0.613126706150904     
   6.35361365677112       0.641448597694057        4.73344065996372     
   2.92203294585173        5.18042431487299       0.654036849359113     
   2.40100245179224       0.798665825947867        4.52704777409823     
   6.40515226743254        4.84915461699199        4.59519086008006     
   2.52628275723737        4.77798029463121        4.62831581323486     
  0.711153752211316        2.96862039609530        2.55474380866203     
   4.62468291943671        2.93218783858156        2.63580338329688     
  0.667902892745123        7.06429685417730        2.45101824069536     
   4.61537995859917        7.05054814559129        2.56262907571194     
  0.616962825395317        2.92455444687950        6.48706710692765     
   4.54967181511112        2.74273050450814        6.58445151053369     
  0.766751405678435        6.97449202761621        6.52700034152031     
   4.62324894894487        6.90022797195316        6.55971386821799     
  0.988872296590513        2.72042552460841       0.599552810280686     
  0.370066328269526       0.883555159037604        2.98779134936190     
   6.55120309186676        3.21432789650196        2.27201218784657     
   4.18490052229970        3.20418288611936       0.484525314623347     
   4.89084662911034       0.990678051917324        2.27980025731968     
   2.68180288151834        2.66438638142055        2.77693432609098     
  0.329953727124433        7.39910684812008       0.355969952242475     
   1.06799384290428        5.18038796878543        2.19717466339608     
   6.52014266441422        6.68187859572026        2.96471142261020     
   4.91536952398824        6.61576461276528       0.718739713070508     
   4.29930070334477        4.92262811626007        2.93045648058537     
   2.71328206253981        7.44173779467688        2.12903851332894     
  0.476646908359416        3.36750647714566        4.47181576328977     
  0.442043877111594       0.888920626752200        6.21254315741461     
   6.54158193453998        2.96653768459684        6.94865399601460     
   4.89949946538930        2.68649021523886        4.65747095532506     
   4.86193781330987       0.713615073031786        7.03003200489677     
   2.49910989450031        2.58504603460242        6.12814631232408     
   1.07969253175218        6.80654384063482        4.63728629209953     
  0.909151399547444        5.07011023883558        6.90776813080842     
   6.50506284519823        6.46395787229620        6.27710220647124     
   4.43087464428914        7.46772296780971        4.42586328270424     
   4.28856051595550        5.10617373159306        6.06957420097493     
   2.67787204106410        7.09214088345862        6.96245342423438     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.084614377534     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.626213401713093      -0.655265904663907      -0.667820386145339     
 -0.425133648137485       0.870119713276638       0.288924570437025     
  0.146183713963038       0.617261054092980      -0.418943631253972     
  0.864331215671266       0.526674262289307      -0.287708258910381     
 -0.929881188777299      -0.408356355050002      -0.162817869746288     
 -2.938490626270720E-002  0.471972247918061      -0.247907351839425     
 -0.280842970700277      -0.546016778981993      -0.303667468210129     
 -0.109195155516313      -6.884987561151104E-003 -0.635621957483224     
  0.387983141694562       0.480297950611916      -0.177501847333403     
 -0.648504058648962       0.279927747304914      -0.277128761455592     
  0.474363655327155       7.626268801307309E-002  0.357307153634603     
  0.312962693863550      -0.692212676228348      -0.205346183608157     
  0.430981094599981       7.536196196294676E-002  0.685044637510387     
 -0.237335196736818        1.15106109091686      -0.364423677053073     
  -1.10651923937090       0.406722068380796       3.461484431504164E-002
 -0.253441571483835      -0.170173821051208       0.103376568950987     
 -0.500272391934150      -0.337097412122439      -9.050858970464394E-002
 -0.146566854353955       0.415972130815964      -0.291172419166868     
  0.344857371783117      -2.528241689409747E-002 -3.628192001598780E-002
  0.551322158887662      -0.262788704935587      -0.135263581427242     
 -2.252398046108563E-002  0.442183581172422       0.125048444877345     
 -0.432628634505634      -0.249867720709846       0.623342209002625     
 -6.305773168496878E-002 -8.659230390580308E-002  0.924905293230861     
 -0.645406798013127      -8.547973241738878E-002 -2.926293978447789E-002
  0.621865750957714      -0.432386720660931      -5.085539652694959E-002
  0.230041898202350      -0.487593614817891      -0.409096691240876     
  0.106341321752217      -0.138389380435842       3.626827611613926E-003
 -0.567373007195411      -0.463859191887864       0.532672154458761     
 -0.474616237907328       0.194522542456909       0.368927020332067     
 -0.162594809430972      -0.265347466248174       0.148799741888221     
 -5.840122712388345E-002  0.403331265854534       1.849060939773165E-002
  0.337584532826790      -0.375968724901182       0.285782168590056     
 -0.103444505524070       0.471287472161955      -0.146082671071086     
   1.00294325540186       0.412878319248003       0.349165176418516     
  0.202848727983994      -0.743975409859571      -0.344577986100192     
 -2.877369082842220E-002 -0.601842709152180      -0.150571767331271     
  0.768568395709139       0.491992167236162      -0.168715460885589     
 -0.707959296987620      -0.165420313724422       0.425021522699063     
  0.314306570780547       -1.09212078376666       0.587148116196539     
  0.202478938239725       0.525219230966336      -0.263028536331813     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.3930372093085        7.17280592525063        14.2973275241896     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.9600843220325        9.65685461732773        3.29882079838548     
**************************************************
     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
--------------------------------------------------
  2.212741427955788E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82688501655943      -0.182299190108897       4.545677845142414E-002
  5.134927979810636E-002   8.04808500508224      -0.113381074154552     
 -4.147151300556200E-002 -4.516962048049474E-002   7.98241620331760     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62401622123210        1.10801893540393       0.735356024846486     
   2.80558780875522        1.00437642588881       0.569572463146630     
   6.80828448857969        4.91958368885451       0.608229832569901     
   6.33658528208280       0.639507032239492        4.74678525626884     
   2.92838207753503        5.17038874144281       0.654361335060306     
   2.39643277793700       0.787009469090056        4.53009998450635     
   6.41300536066464        4.83529393531080        4.58975413241503     
   2.53330128588524        4.77201254320109        4.61894973440725     
  0.712938356588492        2.97737837077438        2.56376190004586     
   4.60787138347439        2.93621497469617        2.65114736770091     
  0.661278842387945        7.06261549799598        2.46024307289680     
   4.62219354786918        7.02743674793029        2.54892074180719     
  0.618833645562923        2.94254534178048        6.49275417180576     
   4.54512887281586        2.75331387952201        6.57936106549044     
  0.765274812007217        6.96573958670644        6.52536701783370     
   4.63908882128827        6.89274123760854        6.57294350320196     
  0.982334439461161        2.71467602579348       0.611464792235542     
  0.381166206398571       0.891744889742090        2.99674023385993     
   6.53780200187331        3.21304510453614        2.26540792919810     
   4.17362681690994        3.16406677501356       0.500396630799907     
   4.86712240706392       0.967578711100762        2.27487373609535     
   2.67504477978973        2.69120301404680        2.79901974602885     
  0.316814225676060        7.40833529444050       0.360725146691106     
   1.06946487498952        5.14493650377822        2.19651475433255     
   6.51489318132978        6.66584674472270        2.98531489023919     
   4.90162959285988        6.60397681511588       0.714668571971606     
   4.27419802375912        4.90628131161796        2.88657563549373     
   2.72018264580621        7.41403779468298        2.12350187346946     
  0.451605581392156        3.38407535087310        4.46507725758317     
  0.430253868050108       0.888353189001803        6.19641890604429     
   6.54502782546318        2.95992679960905        6.98268357680986     
   4.91329600288097        2.69200332175958        4.68287095536061     
   4.85580423905096       0.709788934975534        7.00904252756162     
   2.52276568270227        2.56225510758321        6.11457661944217     
   1.09347767587910        6.78127839798842        4.64906787932410     
  0.895336496596877        5.04354532468698        6.91807768012810     
   6.54242833869980        6.43121345702974        6.28951592615030     
   4.42907718452204        7.47815929939547        4.44946984303957     
   4.32034583317417        5.07215690325494        6.02464163027485     
   2.67425282863632        7.05357156699898        6.98198810191410     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.102825991504     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.470265224789427      -0.513118747440088      -0.487147088072756     
 -0.382417305862837       0.821087375641425       0.267635747265367     
  0.166253222923838       0.539118415001818      -0.351788829053767     
  0.958513891935610       0.594604159835094      -0.427204605518206     
  -1.09327738748824      -0.546156399611103      -8.522948428002461E-002
  1.310046132845881E-002  0.492162899389664      -0.277364354549810     
 -0.244660718733750      -0.539590539011902      -0.283314317134136     
 -0.170657357343702      -4.002851134040457E-002 -0.653621575586185     
  0.202292185332417       0.443984790137942      -0.283815188714262     
 -0.414692654954170      -4.554431215196201E-002 -0.508611568700195     
  0.571693382563372      -0.153172625911098       0.246464626419448     
  0.143822308411739      -0.420498583878233       0.341672436403493     
  0.531853554485331      -0.158995755784010       0.625176461807601     
 -0.197958112922033        1.06424611182400      -5.200024162707947E-003
  -1.11662442613318       0.306915354151307       0.271541295330885     
 -0.321285703612184      -0.592818423960655      -0.161641114239376     
 -0.421584284915469      -0.388315511455745      -5.729770023186020E-002
 -0.182685017298284       0.363030936509182      -0.304077231016065     
  0.348363375196402      -9.681210366171628E-002  3.317941147754058E-002
  0.521844691843329      -0.163037055713723      -0.421944575732267     
  8.167401434783302E-002  0.683422069999600       0.145492439933026     
 -0.436846649219601      -0.400382011535374       0.674331968585055     
  4.857546180104283E-002 -0.169425807737143       0.816733354232997     
 -0.698632358274858       0.259852320319837      -1.095385549690253E-002
  0.640172131729526      -0.368511244803527      -0.175336460936726     
  0.432426702729239      -0.471842441846791      -0.551867635820006     
  0.217376907871398       4.412063746595388E-002  0.180812817170774     
 -0.677276663275624      -0.441660371878569       0.575611409842593     
 -0.308111483930528       0.119111076830210       0.459246312484227     
 -6.173046445696742E-002 -0.189201593546295       0.254704835378762     
 -0.210293485415188       0.356922512468616      -9.078638068721701E-002
  0.359991429985815      -0.404870974124000      -7.673207085405818E-002
 -2.562085054190478E-002  0.477413270324514      -1.738415577101825E-002
  0.683987594099899       0.557756735145828       0.453609750621027     
  0.177754685932678      -0.672509702876711      -0.420062672760253     
  7.843186135738761E-002 -0.471359871564719      -0.190101939347300     
  0.450898167926739       0.633912401069959      -0.125841028216611     
 -0.704423371642494      -0.437533388267138       4.112293280768307E-002
  0.323344431262208      -0.652892368848167       0.895485171702260     
  0.230289805556498       0.596028624834197      -0.330030698409139     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.1885272387877        5.89802663677949        14.9925982250259     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   27.0729818328623        8.26058357764281        4.51116924419968     
**************************************************
     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
--------------------------------------------------
  2.212741427955788E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82729757582369      -0.188093606092312       4.405056833005963E-002
  5.131098909328478E-002   8.04365545860396      -0.111374974529967     
 -4.147999663730047E-002 -4.517886061663330E-002   7.98404912853676     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62719741347086        1.10554014563292       0.724662115889581     
   2.79928524620521       0.999433594823515       0.574646051231835     
   6.81757965082962        4.91202420857286       0.603371157747175     
   6.32279684937985       0.639458517737320        4.76093411145843     
   2.93308769681399        5.15967415972425       0.654802909351898     
   2.39173636503698       0.776525957970473        4.53352287982122     
   6.42150991807145        4.82083744085815        4.58474938012642     
   2.54178183217072        4.76621532695937        4.60941500512189     
  0.715572376833492        2.98868005798549        2.57189946507403     
   4.58955183646606        2.93908095381227        2.66539470844885     
  0.658349997546321        7.05956813539844        2.47181775625581     
   4.62995665821564        7.00352791179360        2.53829592728940     
  0.622071449900062        2.95988956727182        6.50284310867755     
   4.54020255385387        2.76876547983932        6.57457138115887     
  0.758258421242477        6.95807023132350        6.52556300123394     
   4.65424303879337        6.88259097710042        6.58617937023512     
  0.969462326652393        2.70434840464134       0.627110545989847     
  0.389498158238400       0.906898279681489        3.00007644570943     
   6.52855557186640        3.21257911562719        2.26184074358236     
   4.17063530182076        3.12303936166605       0.510099195182432     
   4.84335542173356       0.952725063093905        2.27177643797684     
   2.66405689256229        2.71599603554968        2.83118007239123     
  0.303505441939277        7.41306569948550       0.378788459671046     
   1.06015279413111        5.11540566612082        2.19714103560240     
   6.51718532542602        6.64300583462507        3.00375054952735     
   4.89613249407006        6.58329465446815       0.703303456598875     
   4.25352940685467        4.89226042293433        2.84829950076701     
   2.72226597732869        7.37830377247966        2.12811647331019     
  0.422429802128697        3.40059605759253        4.46084638596225     
  0.413176495468492       0.887366730138419        6.18350052996610     
   6.54926324523115        2.95726476071082        7.01881685815418     
   4.93163598499176        2.69253880079804        4.70593487108313     
   4.85153805354394       0.713486411039120        6.98785649288802     
   2.55456187709764        2.54846919811436        6.10669713603516     
   1.11129524782342        6.74432430237917        4.65218631638790     
  0.882627563523117        5.01106554119392        6.92456123862873     
   6.58717831604922        6.41175316172451        6.29753511364991     
   4.41776133533942        7.47979385260927        4.47640942586681     
   4.35703831773088        5.03018181254805        5.99290116725576     
   2.67594016082772        7.02385711085662        6.99734861653174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.139240435019     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.313535662559260      -0.338866306830060      -0.312535365164747     
 -0.335015616629216       0.738734801540273       0.245482809616802     
  0.154942092100350       0.428353024930906      -0.261806359229876     
  0.977853131434641       0.633626854666255      -0.571573639563390     
  -1.22870626039593      -0.670109368720957      -6.608651543811632E-002
  4.764977419715725E-002  0.520955316221418      -0.244735618221030     
 -0.143233170297783      -0.546973138800012      -0.262855610618421     
 -0.248982808940789      -8.983698462498771E-002 -0.582088028012704     
 -6.867564539154686E-002  0.382693739106458      -0.321971550044208     
 -0.123731134510456      -0.303576530093045      -0.709737562608761     
  0.584962708076840      -0.269981335361466       0.165514142449311     
  3.018563177074533E-002 -0.186991581653874       0.714645540609159     
  0.565787888938712      -0.377030734486508       0.517824623502217     
 -7.133556216165152E-002  0.921390592645011       0.322508070118622     
 -0.961008244511504       0.174836440422064       0.435452008955593     
 -0.321725889558205      -0.797424628833692      -0.387069326770964     
 -0.266375384317234      -0.428660127574148       0.235093724092396     
 -0.185128820313074       0.262226140722636      -0.281645848683997     
  0.272931056310525      -0.159202930610281       8.761924291079642E-002
  0.396978727689887      -9.601879218938725E-003 -0.562906520774332     
  0.139569644967327       0.813347674950982       0.177176164617893     
 -0.351115191370702      -0.518970728332699       0.665115435107295     
  0.193471092743520      -0.260567927509544       0.585463483698525     
 -0.646930870644497       0.438771060320236      -3.027655152750492E-002
  0.546084216552752      -0.219558171716919      -0.288280163479737     
  0.548251337444887      -0.386837130087644      -0.559446678362808     
  0.315387639030457       0.120006963500903       0.321539432732627     
 -0.687205162823687      -0.359742566322304       0.523234420714488     
 -6.704106167079767E-002  5.153131801457457E-002  0.234082272292163     
  9.787473729426915E-002  3.903307707876515E-003  0.362977692682597     
 -0.438424406337758       0.300193261160403      -0.190640464963263     
  0.363116540619533      -0.431604746577186      -0.432036932441785     
  2.100507055290930E-002  0.376595020528562       0.104366037661911     
  0.384303673693326       0.593329179328103       0.499523458721806     
  9.879046939996725E-002 -0.458015872562939      -0.362098282655391     
  0.212354783761550      -0.371570593928510      -0.195848193878321     
  4.449436350521042E-002  0.718318337190245      -0.112446035503907     
 -0.598607757480715      -0.654066339425547      -0.265698848807993     
  0.261535655387435      -0.248836067090879        1.15516706856735     
  0.150971159769554       0.625446114857913      -0.362049689942148     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.1077476930755        2.99713088074165        16.1162345064856     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   27.1114122982927        5.52913380215366        5.98758896976891     
**************************************************
     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
--------------------------------------------------
  2.212741427955788E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82931741824993      -0.193327539890896       4.242277663065564E-002
  5.126878887773139E-002   8.03936396971004      -0.108442395201680     
 -4.148924602294254E-002 -4.518893479066202E-002   7.98582944568672     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63274830729582        1.10322545553114       0.714267590606393     
   2.79268743054032       0.995399598904901       0.579939790921615     
   6.82898445186681        4.90643503372420       0.598306099432151     
   6.31368681983799       0.640399758997661        4.77478486523981     
   2.93626357505025        5.14787220881143       0.654955920107590     
   2.38751272717129       0.766645039760830        4.53674954496696     
   6.43185261140401        4.80604975727753        4.57914213331674     
   2.55026982097426        4.76164745818496        4.59930039133842     
  0.718599758284093        3.00214106294281        2.57964050213094     
   4.57096157550060        2.94103969992646        2.67740561242869     
  0.658840733488579        7.05468977496991        2.48381056832242     
   4.63932860800831        6.98041720199712        2.53110078561331     
  0.628627693570938        2.97513499343553        6.51535874503746     
   4.53644116882509        2.78713865005286        6.57120522338077     
  0.746863363686335        6.95232122638050        6.52862409222805     
   4.66903908870037        6.87050981660124        6.59808241675858     
  0.951213870780484        2.68524389651306       0.646663192732423     
  0.395611204250638       0.927369938598879        3.00240403946454     
   6.52765397506662        3.21141724925877        2.26204071578304     
   4.17638759986585        3.08078315931020       0.510774094883434     
   4.82137518741241       0.946786382898642        2.26961569376940     
   2.64834947078165        2.73549145549845        2.87457105111742     
  0.292353371995744        7.41393072896201       0.408912337488277     
   1.03942484734076        5.09470094922022        2.19755186587771     
   6.52604471667602        6.61657911839394        3.01978453470379     
   4.90122991898903        6.55698804726025       0.684712653693808     
   4.23973359846728        4.88268200816911        2.81562123003386     
   2.71818906170738        7.33824660280443        2.14268775990329     
  0.392633565731550        3.41955152407133        4.46174799750741     
  0.394381149394109       0.888364134789809        6.17640455697513     
   6.55077916861807        2.95969651956878        7.05617497372052     
   4.95323785877531        2.68747726202243        4.72226230087154     
   4.84772328195381       0.725356287487357        6.96763059384473     
   2.58905133611049        2.54633671172403        6.10849035589510     
   1.13267163038415        6.69993253769936        4.64947013672992     
  0.874822936367371        4.97384120176302        6.92666393502326     
   6.63330575662688        6.40664120121247        6.30237308768282     
   4.39890828249357        7.47318750785679        4.50056248129593     
   4.39803973425997        4.98293597983206        5.97903959579442     
   2.68324608441887        7.00454620206356        7.01033746763966     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.185824603861     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.119976486963610      -0.194560983961247      -0.117539307028160     
 -0.241407011387214       0.594055122697871       0.237044959254609     
  9.155663063421868E-002  0.333407743195363      -0.124274743769370     
  0.928302733871760       0.621403487193583      -0.721964239658675     
  -1.28781617662470      -0.701121627343175      -6.088760167497644E-002
  7.434863281541272E-002  0.520108827977025      -0.189387610459858     
 -8.364210941650747E-002 -0.501290757952191      -0.235585631625466     
 -0.226226751406701      -8.302669911950780E-002 -0.455552357626504     
 -0.419877396657165       0.267878653611129      -0.281693454571301     
  0.219303078386433      -0.514375737093663      -0.875106929865029     
  0.532084954859966      -0.270733440963104       0.134459287322345     
 -5.348192738612311E-002  2.768593538309833E-003  0.881983239356947     
  0.490626595608784      -0.557010281388741       0.401504430990832     
  0.136872037853969       0.725002718747055       0.532043518132834     
 -0.596897706278884       4.597387759362303E-002  0.531246328985854     
 -0.304766010954159      -0.783873873268099      -0.544914399381781     
 -4.741998844120061E-002 -0.397120867724512       0.248830198428315     
 -0.168266226841865       7.395885560457156E-002 -0.223142263581481     
  0.142455609132835      -0.201965268448680       0.133607220456012     
  0.197707128221706       0.199740317842312      -0.564204259603605     
  0.156741622983583       0.734587844281551       0.189183608585939     
 -0.212091941341966      -0.560601664465690       0.565740208859147     
  0.336370029032394      -0.345445247654819       0.265446163222193     
 -0.490624229693359       0.484906711129648      -8.208815844702930E-002
  0.393484634961667      -2.270785038344370E-002 -0.380065257090661     
  0.560694212508164      -0.260096442566032      -0.456425251117106     
  0.342230931185389       0.187694050363444       0.439016513859247     
 -0.589726201026759      -0.233107828738461       0.388610463995036     
  0.218802359414132      -0.100761789426364       0.207915203342578     
  0.270750194805494       0.137343911716814       0.418457619352481     
 -0.454417743462076       0.217264201473887      -0.357786259240137     
  0.332470212966542      -0.444340415867468      -0.616807451558723     
  4.423328809229359E-002  0.156795385581115       0.188801386946300     
 -2.200543771400686E-002  0.564013633542653       0.481552740434712     
 -3.533671827622736E-002 -0.153337959736973      -0.196744563677979     
  0.342376441709714      -0.142148739448871      -0.152272281618676     
 -0.387805620715100       0.705131651870256      -0.142847086490033     
 -0.404383312026176      -0.800125569298681      -0.423073603252097     
  9.995606517822637E-002  0.104094480331155        1.29851955380238     
 -2.696129142635453E-002  0.601437655337122      -0.356721134437745     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.5023158539064        2.09741791913101        14.3549506973687     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.6676037316044        3.77236057816826        7.33701938726480     
**************************************************
     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
--------------------------------------------------
  2.226746321065454E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00452571303813       0.126855126889554       5.868896362705057E-002
  5.021115106672284E-002   8.05598248967645       0.116855361809767     
 -4.128085375869198E-002 -4.496195972236398E-002   7.94571820624544     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77763578973125        1.22918748386252       0.847717247285090     
   2.78526976675258        1.10874646075544       0.665791883458518     
   7.02654697063395        5.28791821842534       0.627830537806460     
   6.55252885993198       0.807224842251842        4.58600607528336     
   2.89915109121362        5.19271367306603       0.632249033953461     
   2.47254544739025       0.942152257647834        4.67939202385075     
   6.62836880543190        4.99260285257503        4.66458617047752     
   2.67057274958760        4.76768139425053        4.74085433861178     
  0.728465794359281        2.95763214837875        2.62137152628088     
   4.72305047995842        3.00108961189617        2.71155476094831     
  0.924770011443568        7.00181475706771        2.69031559380141     
   4.71767040593581        7.06502494524959        2.77697717522986     
  0.661040888777237        2.89262608713619        6.52918792293351     
   4.80967409207222        3.04639391987810        6.73919192573603     
  0.728881689149295        7.00571351203742        6.71387264180876     
   4.67930146736839        7.16354507360925        6.79494629311236     
  0.999693864912493        2.67693388013670       0.741856204193257     
  0.586748952172126       0.930936119410560        2.93758269748543     
   6.82516689464779        3.16554768760197        2.22958461257782     
   4.41159272067705        3.11963058500774       0.841963547347526     
   4.99103408035331       0.982507533623982        2.48146778030500     
   2.71420784181230        2.73689581006153        3.02710451005584     
  0.349064715815145        7.31665937821985       0.606701050352906     
  0.857837950799520        5.12680389919428        2.24623206636966     
   6.93696266282131        6.87188637054681        3.20033024721433     
   5.13613885531990        6.77639420729863       0.717119563430863     
   4.60120487260622        4.95763956336710        3.07978140012797     
   2.80236420213679        7.33606828302486        2.35382689296423     
  0.513084096750801        3.35140350486565        4.57152454843363     
  0.239305546050959       0.837871193351803        6.38041538525215     
   6.79549589197395        3.49332399891677        6.93924152578242     
   5.19622418379846        2.75452324489524        4.69849419218990     
   5.22680663205773        1.14563045545803        6.99016521046445     
   2.63376361856603        2.56330193261389        6.39315603285177     
   1.23013370878321        6.83363908109870        4.80944086403105     
   1.08386623175652        5.15938874238947        6.98931828901014     
   6.55768475742670        6.64668677162653        6.30778994257555     
   4.43828210654636        7.47764280276685        4.74557333807249     
   4.17713093092929        4.81037161991571        6.48821297818523     
   2.83955097504185        7.44841654333701        7.12358716229954     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.695759221686     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.540036077666506      -0.237343260631963       -1.03754267845658     
  0.279500436388249       0.798287796499100       0.374499852249525     
 -2.045000496892097E-002 -9.520335432760561E-002  0.586249896425632     
  0.306389642808475      -0.363385232379146       0.807349253436559     
 -1.738888709339428E-002 -0.160169801681269       0.454051967150236     
  0.209633190228863      -0.927334883650788      -0.338321100882997     
 -0.186690940572834      -9.309759266041934E-002 -0.129033424231183     
 -0.416656485462761       0.442143300789720      -0.242566377837527     
  0.241133908022176       0.303060013827418       2.113333649615881E-002
  0.625363496130122      -0.281716225483685       0.780147572401645     
  -1.83007029956473       0.508380558190982       0.571278704909711     
   1.07908150711909      -0.320526238445471       3.503091433227984E-002
  6.316111943834337E-003 -3.231784473962108E-003   1.28194443587468     
 -0.154228671523972       -1.58894046615055      -0.176152702108903     
 -0.144249158589639       0.961044786153444      -0.885857042267934     
   1.54357787201099      -0.314481365459918       -1.14882439746606     
  0.112161527887542       1.926147313486901E-002 -0.821162281228530     
 -0.112532769644484      -0.228146044687827       7.016553015133538E-002
 -0.257736609748436       0.689540406890228       0.789286572988931     
 -0.457867709344509       0.640618408380978      -0.973979850188171     
 -9.830050631449522E-002  0.124444150580393      -0.173721903338721     
 -0.329532640929034       0.445532264234290       0.146584774226385     
  0.113525663398525      -0.227976305631259       0.912642004782129     
   1.11835127253674      -0.936423521795001       4.897595537782049E-002
 -0.569704871128470       0.277142624252686      -0.376601758136262     
 -0.494762526957359      -0.239405986627356       0.535170953514158     
 -0.402672086824545       0.844065679429656       2.863779011815411E-003
 -0.571434829591271      -0.656072241230463      -0.347502023196880     
  0.191986900284063       8.351785695922256E-002  1.511251452382725E-002
  0.422062973809746       0.489581788715795      -0.743898686266345     
  6.457198065267973E-002  0.200573288394601      -4.381319945289257E-002
 -0.516948197678786       0.571024654014405      -0.516541545501807     
 -0.735791497219964       0.121388714806678      -0.346491735147089     
 -0.173054296186269       0.261822163015545      -0.129769566822140     
  0.352288927382651      -0.452405490135660      -0.167029716331419     
  0.244683312620068       -1.16884074336889       6.518052775589546E-002
  1.986661103966101E-002  0.111325967692807       0.282959539286729     
 -5.407512843460385E-002 -0.245714977310482       0.698310036195008     
  0.317010929759158       0.950633344989585       0.122992348775644     
 -0.266889414216127      -0.273052377826625      -1.587837701924218E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.29554928092094       -13.0666293124821       -5.45084385201177     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.59235041944196      -0.859987806745502        2.09019743319589     
**************************************************
     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
--------------------------------------------------
  2.226746321065454E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00672557953816       0.121472279934589       6.066349085910885E-002
  5.019626857772223E-002   8.05450784753296       0.117937021976642     
 -4.127546463104646E-002 -4.495609003416260E-002   7.94468090963550     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77820110974088        1.22424388848945       0.849600282529483     
   2.79112712137796        1.11269976026572       0.679145718852659     
   7.02830898518758        5.28246650246410       0.635812595271754     
   6.56871922643954       0.797760892062149        4.58185432541868     
   2.88869426343739        5.18693989732486       0.632626975468896     
   2.47604010452485       0.927704667339862        4.67037855482564     
   6.63993273814714        4.98880173107782        4.67290281993876     
   2.67718696942361        4.76940846815082        4.74520141598724     
  0.733280055919630        2.95887996422959        2.62935335494133     
   4.72014525513277        2.98885464047982        2.70634349593638     
  0.933080199231360        6.99289569595967        2.69758614823207     
   4.72928063402100        7.06685420118035        2.78058878791298     
  0.649049736400208        2.89871053832442        6.51540058843241     
   4.80779258966838        3.04256061313120        6.72790901813897     
  0.720402489814000        7.01544819481071        6.71610899715956     
   4.70216093831628        7.18114450017725        6.78848130812331     
  0.987076393408136        2.68658642203186       0.756253519152537     
  0.582443780231773       0.931512138006720        2.92519394752771     
   6.81288614893577        3.15606373989679        2.24657402039282     
   4.42105230626029        3.12329824983159       0.853724505764489     
   4.96823248389354       0.981306495081177        2.49165472160311     
   2.68608567941920        2.74482309901588        2.99930198270305     
  0.337961495502680        7.31194370422137       0.598191281716494     
  0.886719624219728        5.10941308759608        2.25767449290275     
   6.93636914625666        6.83846839081692        3.18774444604603     
   5.15990529951523        6.75640076332375       0.731184746300428     
   4.59782888856218        4.93810266590929        3.08690641969717     
   2.79250489452650        7.33574856081663        2.33995563435974     
  0.495249376734850        3.35839967798129        4.58194780721535     
  0.229083044559072       0.842242548356610        6.37526407624194     
   6.79506919427643        3.47090703538819        6.94627298654852     
   5.18206585840702        2.74039558470146        4.70363886756208     
   5.18092289738579        1.11465116890940        6.98221369761821     
   2.62034847933947        2.55771889557822        6.42352660505400     
   1.22203175468764        6.80223459959620        4.78203736829034     
   1.08191132694033        5.18253983674482        6.97485299653863     
   6.53216150941731        6.64267563403842        6.32193239292663     
   4.43542666941201        7.46522694298619        4.72960536778991     
   4.16882396289532        4.81586212652807        6.52047847342556     
   2.83316864737784        7.47115982552707        7.09383611524622     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.700878206400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.463017863590383      -0.141795163482952       -1.04965438913932     
  0.210098275304692       0.826789951129729       0.138754146697779     
 -6.318189535125656E-003 -0.208691774978320       0.645765696107109     
  0.145380680089569      -0.234085985237395       0.721239950165713     
  0.105206286136146      -0.154133538433755       0.470145850075996     
  0.266016991419324      -0.757212961886059      -0.126845566750540     
 -0.346964054577950      -0.134531153995108      -0.240646703012616     
 -0.366104442625138       0.429790874026302      -0.247174330236291     
 -3.794249921125740E-002  0.343974185913076      -8.515322496946154E-002
  0.625932747105905      -0.107371476775456        1.02591130473732     
  -1.92957625938995       0.392491482239184       0.425113785591450     
  0.861892521410924      -0.581359901660097      -0.113257162025589     
  0.182408283138513      -0.131279359287343        1.54082364399827     
 -0.293293299908830       -1.60293774274127       1.943684352903052E-002
  3.664235300530705E-002  0.909213738970791       -1.08720383761191     
  0.812694870519657      -0.503652851030576      -0.812468876706463     
  0.119062034844941      -4.278410846130772E-002 -0.975578104947293     
 -0.149528003585022      -0.211177165329210       0.176432307055433     
 -7.122330662357668E-002  0.630486897196984       0.772561260290440     
 -0.468471072778860       0.547843497896434       -1.18224999629256     
  5.887510427435542E-002  0.263822019833551      -0.288990633226166     
 -8.011226336110319E-002  0.308847021664498       0.359699022201225     
  9.178325555207935E-002 -0.186834498691693        1.05520954811670     
  0.965483842903266      -0.862597559754305      -4.600813050928587E-003
 -0.444804928683964       0.434439082259786      -0.311891821196060     
 -0.668178884347226      -3.609059917691404E-002  0.517845875589792     
 -0.392809840444515       0.821189876772296       5.742075189434363E-002
 -0.403776143844603      -0.690388168700468      -0.260566409614630     
  0.320048603223901       6.914287390253708E-003 -0.124590953086740     
  0.332560041981730       0.442535068059484      -0.803732625512673     
  2.068409182588360E-003  0.257210915066759      -4.492301071337953E-002
 -0.470681493653573       0.509683562494959      -0.537835606919795     
 -0.444909638290109       0.344310244488581      -0.203089035357069     
 -0.190575040822117       0.243684863526852      -0.419299408997153     
  0.309726137085143      -0.212553726127663       0.111603639113927     
  0.191291153658808       -1.36952976853985       0.143016730158940     
  0.333019095835818       0.117408305852009       0.116684142431826     
 -1.568085884405587E-003 -0.246652620547855       0.658537811433446     
  0.327493931064800       0.891040581451503      -8.299675710012397E-002
  5.741694883647965E-003 -0.302939206711576       3.748335086910059E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.15068060758463       -13.5783521685353       -7.10601727350305     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.09683512100896       -2.58263683920846        1.71681542411472     
**************************************************
     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
--------------------------------------------------
  2.226746321065454E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00924418453928       0.115937014648316       6.328691386323465E-002
  5.016513184548153E-002   8.05138335458621       0.120152013162285     
 -4.127064717943601E-002 -4.495084299973096E-002   7.94375364895666     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77946816051978        1.21968916978584       0.850764225850197     
   2.79695506226275        1.11736856124127       0.692336818287270     
   7.02986837870012        5.27507446008027       0.645952048816919     
   6.58535894542752       0.787743228478063        4.58046958493292     
   2.87912315555666        5.17967682466278       0.635863780476145     
   2.48013883436234       0.911360552339397        4.66091482219661     
   6.65232438787661        4.98366002100790        4.68209273370278     
   2.68316096366355        4.76985880632899        4.75000069631413     
  0.737942946004994        2.96213228426093        2.63749838789636     
   4.72085818186661        2.97533440007133        2.70672124555245     
  0.931383772332299        6.98465831606330        2.70709278206247     
   4.74592620219794        7.06418795431823        2.78627021409648     
  0.637347935586450        2.90390444973491        6.50985684210007     
   4.80478207113902        3.03303577276448        6.71650416945271     
  0.712716075246603        7.02593302774355        6.71450963627704     
   4.72913105670411        7.19487998720200        6.77948745455343     
  0.975988197464802        2.69424766003541       0.754239222253716     
  0.575801166004001       0.924783176665113        2.91484158236762     
   6.79837205171787        3.15549081471505        2.27567883497055     
   4.42372537856265        3.13436228551963       0.848118015450501     
   4.94789847804314       0.986068968376620        2.49979363748129     
   2.65764263294953        2.75596731519190        2.97575093154487     
  0.328843781780949        7.30477550857703       0.608537772242928     
  0.931629542552547        5.08302057240420        2.26906749613640     
   6.92522127325714        6.81169227133317        3.17158805611103     
   5.17614330549739        6.73167542779991       0.755109974226362     
   4.59143005118374        4.92755301892171        3.09004014707844     
   2.78347743665932        7.32485536269716        2.32796990562608     
  0.481433344282595        3.36447322515503        4.58993562290087     
  0.225399001672167       0.848833036406131        6.35919177514980     
   6.79713982819076        3.45143525037786        6.95507067944580     
   5.16299319377686        2.73510314278443        4.70336410981423     
   5.12828613608424        1.08849962641022        6.97441140555467     
   2.60143299852977        2.55239359983906        6.44554726482242     
   1.21762280368867        6.76634508798049        4.75827073617154     
   1.08214471221301        5.18599403744767        6.96408677727033     
   6.51348995681439        6.64059356635093        6.33894290824741     
   4.43234689980890        7.45008909755634        4.72405764588239     
   4.16775608642752        4.83374661040555        6.55162936339193     
   2.82606580242692        7.48691303218478        7.06757365104071     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.818265936978     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.421388188983487      -1.222720929088133E-002 -0.997513158328132     
  0.142031699119423       0.815492618517762      -0.106619654396205     
  4.970682569932161E-003 -0.313293078172644       0.698878470423137     
 -2.477415073847080E-002 -4.418705681039139E-002  0.600507259925340     
  0.256858611260475      -0.149121324223188       0.476470836097116     
  0.320119504450501      -0.580444675105766       5.957843732046605E-002
 -0.500825707349893      -0.205828360910821      -0.324076637860633     
 -0.295463138696793       0.403469588591775      -0.220938102735330     
 -0.303464139424543       0.369574703680248      -0.262934882953389     
  0.519210003972734       0.215255471333055       0.987176715214109     
  -1.82782759973569       0.176413438775684       0.178328666390347     
  0.562858995322718      -0.783528643740140      -0.263509159656597     
  0.413623902338719      -0.182807210537976        1.70650124505551     
 -0.479926821917322       -1.30088897878321       0.199032304958396     
  0.248895770206325       0.580779481347665      -0.979343442111270     
 -0.110455818154631      -0.782148730377470      -0.391811044846920     
  5.010311226836156E-002 -0.129510340743726      -0.929416442352967     
 -0.194159508295143      -0.164168681376653       0.264779481389229     
  0.142972282020239       0.500591503064115       0.658314721085456     
 -0.406574150674443       0.376115455337042       -1.08620205019547     
  0.179651690539591       0.255990190044193      -0.373091995350313     
  0.226443850485844       0.126640724053604       0.525070270900087     
  8.053620710440756E-002 -0.119092039917455       0.885949003542865     
  0.662756243006915      -0.603473887132487       8.035703039421348E-003
 -0.307828664730988       0.510476836143304      -0.190722102279828     
 -0.749619045406067       0.204965039950214       0.385055136162099     
 -0.342272848252927       0.744031151368996       0.127494543033127     
 -0.221863932831661      -0.641483533102917      -0.138898486183053     
  0.383872937279734      -6.596295780364564E-002 -0.187235620257405     
  0.199497254364271       0.343631755655232      -0.796931655605958     
 -7.131377039749411E-002  0.259314377561975      -7.139282848573050E-002
 -0.375053535965671       0.392505502837934      -0.461424042287816     
 -8.443373143168706E-002  0.502369737917167      -5.840608309459767E-002
 -0.182120787444685       0.238099036944296      -0.662923583915924     
  0.197962417286968       1.831393752053023E-002  0.340316277762038     
  4.326380627779101E-002  -1.24337527895542       0.149921704118288     
  0.707927336085302       0.121622373421719      -5.910707470477906E-002
  9.144594663144764E-002 -0.221145396588353       0.549580527938546     
  0.371883872202668       0.679324131470803      -0.317770891193968     
  0.267204392611326      -0.296407483599254       8.030703347374417E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6132900375391       -15.9017624817385       -10.4878407299258     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.44388029510865       -4.39199714497047        1.24320893696794     
**************************************************
     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
--------------------------------------------------
  2.226746321065454E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10531562046552       1.315962285352915E-002  6.273671042573965E-002
  4.978265680350528E-002   7.88389939826518      -1.046697034230825E-002
 -4.123142605252664E-002 -4.490812443756088E-002   7.93620438597009     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05812575675379        1.12985941231268       0.559310913276375     
   3.08203106438871        1.06260747064598       0.532146314376179     
   7.01026407695692        4.98430394122612       0.697122756411150     
   6.68174584849544       0.785327250952242        4.63812053048333     
   2.92529623370747        5.12247539594972       0.721881785888116     
   2.67033648491541       0.887273259846330        4.62956165299694     
   6.55470898995668        4.77703857650446        4.64729317585629     
   2.63865287026852        4.68151726184831        4.50150543378977     
  0.878106437638861        2.88681203124176        2.56296571586900     
   4.84434147811300        2.95273274517155        2.52712853659140     
  0.794367091597407        6.85671623228593        2.62023218715683     
   4.91178744074394        6.88559162680201        2.63514211569978     
  0.732105558405247        2.89340130633758        6.45403818191608     
   4.77813453464056        2.96381636263475        6.58156333455050     
  0.700694499019987        6.76615369915786        6.58226191276254     
   4.85209782528614        6.78639884878348        6.63559008922718     
   1.09260264065577        2.56888480844593       0.611622753417439     
  0.463743615950155       0.987028420492271        2.87898164801290     
   6.88599951155134        3.31141868290933        2.27764569463413     
   4.43552147290569        3.28029643727724       0.679157945185348     
   5.16943440304243       0.984548580918103        2.30468152599898     
   2.91514117476571        2.62929494723504        2.82870141477776     
  0.442764079376427        7.02257601556510       0.567969645851346     
   1.23922623354748        4.79913138873398        2.36452892372932     
   6.90260781465170        6.61251426820225        3.03859036222441     
   5.21127501615697        6.54160324037323       0.763493783665427     
   4.60073046715273        4.75868257655025        3.03699489066963     
   2.85782236207940        7.17834043723559        2.24980333202217     
  0.526220201066133        3.22520940447119        4.57348110440401     
  0.425578719892474       0.942439926518940        6.31550493950158     
   6.91721144924197        3.27758679666223        6.80856350413987     
   5.18935121739030        2.60123079213670        4.47213847092841     
   5.28302216320603        1.04920392994438        6.77965051446202     
   2.62615499859554        2.56576355533272        6.28268504954957     
   1.26129501497110        6.65523645503822        4.62011324596596     
   1.23157602993177        4.79352824261209        6.87417274544839     
   6.77614819047107        6.58222201699228        6.13311269639486     
   4.55064828666667        7.23844918650584        4.60237007831020     
   4.45103189987569        4.83658603592086        6.17444626232326     
   3.02535116736155        7.27017308332548        7.00872239679843     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.927511781752     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.162360542032261       0.119696003646795       0.687396368398756     
 -0.483895707896187        1.03383318256222        1.48088326180888     
  0.572920526265278       5.656151834011314E-002  9.023712977373706E-003
  0.332793786235261      -2.891520606593600E-002 -0.405762991418835     
 -0.302049893834751       5.092372597446443E-002 -0.537431815080562     
 -0.243471253682240      -0.950062900330402      -0.668888769133756     
  0.422264266689951      -0.586806541208005      -0.675595460842251     
  3.048141725939771E-002  0.485689011219610       0.637036607033445     
 -0.801831422108825      -0.445307495337465       2.991301200940951E-003
  0.590979735830274       -1.29723419943335        1.33490045604833     
  0.370280974925858       0.339941817984115       9.794521600051595E-002
 -0.570566037583307       0.223754226681486       0.722810832474984     
  0.339645999274626       0.185703261685016        1.56750306938511     
  0.298248145546395      -0.539837191791240      -0.451031897394999     
   1.00286955824200       0.214705525925206      -0.914720879091445     
  0.370446853893044       0.877560395625871      -0.767404844416774     
 -0.487438728392973      -0.133989139583281      -0.483851881343235     
  8.035502612511154E-002  0.329422356681788       4.657832616892075E-002
 -0.471774367519365      -0.292851285800181      -0.129782320362911     
  0.531126146467998      -0.127732258980721      -0.716600407514951     
  0.197758154969092       0.918644435693591      -0.715944739672618     
 -0.224579033261949      -0.155493592847700       0.479835375370946     
 -0.379004308993831      -0.202128413230448      -9.116321406412825E-003
 -0.268182342426854       0.385414142745695      -0.181545635624727     
 -0.251931107353297      -0.292331056210475      -0.124492723842716     
 -2.530300515843474E-002 -0.351139418051094       -1.04127673404301     
 -0.229184086334615        1.12449356401211      -0.353894159789214     
  0.274686735572449      -0.374066033421344      -4.765622809223957E-002
  0.122399540099352       0.171585315427954      -0.514237107423385     
 -0.258340502362558      -0.295879477207062      -0.155779256745299     
  0.118816055880204       0.195518384118247       0.396074485493769     
 -0.353008077775502       0.405896750092939       0.476887687695067     
 -0.531904263253393      -0.207616215844159       0.771979350794515     
  0.884797457440214      -6.497470749370521E-002 -0.335878910345741     
  1.042178511600123E-002  7.489598057565999E-003  0.543326266641161     
 -0.545865806995815       0.618020112553068      -0.127824828190647     
 -0.231505287925199      -0.148844876374998       0.908076738325273     
  0.231738220178338      -0.149036556190850      -0.388207897930875     
  0.209843735220509       4.630381431187771E-002  0.328447772140550     
 -0.530727875720097       -1.17323212931945      -0.730826885256927     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.6238242802315        17.6124276885164       0.140104823050275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.24887146315611        11.0332519592715        1.88024566449849     
**************************************************
     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
--------------------------------------------------
  2.226746321065454E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10442577466645       1.041752237661748E-002  5.731064741364530E-002
  4.981990971623786E-002   7.89191580619869      -7.887045192613344E-003
 -4.122469976006032E-002 -4.490079834656882E-002   7.93490971254069     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06920955176007        1.11995478784804       0.565357395184021     
   3.08661338597980        1.05615839057378       0.529353291636419     
   7.00703740360226        4.98804247291906       0.688027430908966     
   6.67892695068902       0.785478791004813        4.62946555827422     
   2.92821794882921        5.12093925070854       0.713038136492598     
   2.67248436107335       0.893254631311436        4.63232342913692     
   6.55373446732009        4.78216029053902        4.64185134921652     
   2.64386039825164        4.68209572750188        4.49834395994915     
  0.893779434758858        2.88001098882290        2.55441881011678     
   4.84583910673403        2.95055910081853        2.51980427955033     
  0.811565631521000        6.84912831437359        2.61575684522212     
   4.91025658540329        6.89580822323807        2.64618174914428     
  0.717917267073775        2.91250627810018        6.47210758637473     
   4.75478383351471        2.98171085417197        6.56708219716803     
  0.704779116838685        6.76792337880739        6.59048433507854     
   4.86169512531065        6.80214198636954        6.61698187772647     
   1.06188208290253        2.56150824378434       0.602945107916392     
  0.459470530330601       0.960705255346779        2.87505982796614     
   6.90972025661228        3.31523316748177        2.29803764596597     
   4.43552163248368        3.25848171188530       0.686385939101682     
   5.17969319971427        1.00690319243443        2.30119294547523     
   2.90261096269887        2.61217549239652        2.83935002216782     
  0.409029934830323        7.04052065600567       0.566633575206404     
   1.21841399279531        4.85408676505820        2.34808652286463     
   6.92045491418598        6.66593914844321        3.01953901595061     
   5.22806165495617        6.52569158934012       0.741430695663111     
   4.62245315486984        4.75849903136846        3.04883546674907     
   2.84405936657232        7.19060220189297        2.27234393576344     
  0.515147915141580        3.24296616863657        4.59989498408353     
  0.426986811090420       0.953158208120082        6.30287018867223     
   6.92286261342889        3.32123138714103        6.81028606913512     
   5.19514117888852        2.60561427947047        4.49319636173497     
   5.27756107832113        1.06736200624653        6.77908029849050     
   2.62163073397452        2.57253605098037        6.27207910060171     
   1.25762819921358        6.67801807293408        4.61178183887931     
   1.26207536401934        4.80648347726236        6.86069333428858     
   6.77018120261844        6.52878898842954        6.12012603640974     
   4.54357457740843        7.24487720892300        4.55462314283339     
   4.43945184675990        4.84277795279034        6.15623214657307     
   3.01240899215393        7.28178975825254        7.02155908288822     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.904406773865     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.504763215095276E-002  0.188200646903030       0.662163933189261     
 -0.446771573476210        1.09109183300150        1.46739554118018     
  0.544934706282511       4.196195744209422E-002  0.147946126418898     
  0.432304082422802      -1.327082048802890E-002 -0.375442860618614     
 -0.107247686667369       0.175357993674226      -0.567638864661286     
 -0.352132047063840       -1.02861297486380      -0.637636563894656     
  0.530568301674476      -0.757241973972712      -0.839633711034672     
 -8.685392360957388E-002  0.571457108141802       0.675392525749314     
  -1.07855393737414      -0.209603930389054       0.183921302296237     
  0.771669347283000       -1.23206337241639        1.66799207874313     
  0.195481069512763       0.723553706120283       0.206504871554011     
 -0.391282475726216       0.168615559105303       0.119169592975652     
  0.566590383846277       1.600011335173169E-002   1.26864838779843     
  0.515556627782269      -0.777800359207902      -0.366469526526488     
  0.982648002840418       0.371090107143369       -1.15920080825559     
  0.130266078517938       0.700094962791976      -0.559398653325575     
 -0.275647721843162      -3.749197335020497E-002 -0.550704814826218     
  0.202654134660904       5.163760810418347E-002  6.171244077405623E-003
 -0.651143395994547      -0.289038657010686      -0.229211641843075     
  0.396350883106345       9.898715340777861E-002 -0.965039273039104     
  0.101320898766936       0.686870876157348      -0.732988126315349     
 -6.778660803461008E-002  8.440753781935542E-002  0.374874264044077     
 -0.217728776444180      -0.281066109758581      -0.120045841604327     
 -0.213598881444835       0.219304667246282      -9.359471521781224E-002
 -0.259015564614472      -0.473020736349172      -3.399892681596511E-002
 -0.280890392229959      -0.184681678674266      -0.494076891274118     
 -0.395867683460164        1.06202595148788      -0.505070270734862     
  0.250564318777277      -0.419348718991358      -0.268797988213099     
  0.227479985292936       0.111525258649081      -0.699546626380000     
 -0.350819923095963      -0.332924312155495      -7.331542551231522E-002
  3.394938839436857E-003  5.526162231571664E-002  0.385215204388387     
 -0.460020496687016       0.387367425268742       0.331337283497749     
 -0.495187902120323      -0.332207750230134       0.689283211880934     
  0.822311173287827      -1.800478593676259E-002 -0.188797960550277     
  6.774799091986719E-002 -0.148876791067522       0.776294074043920     
 -0.563291853083129       0.592570150910515      -1.495172903625854E-002
 -1.386057294170055E-002  0.337848033445168       0.978146394975522     
  0.293802233307673      -8.093048926651508E-002 -6.076985245172382E-003
  0.127468940166460       0.132897833167302       0.395725499461047     
 -0.455454524505856       -1.25308111893642      -0.853602658515818     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.9746683957519        12.0136704161379        4.82519777228585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.45260542995133        10.5382197917767        4.19986205922531     
**************************************************
     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
--------------------------------------------------
  2.223756976414889E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10222776127336       7.959738427793715E-003  5.168506772017060E-002
  4.985331581069063E-002   7.89970048955569      -4.844844478781994E-003
 -4.121555212590473E-002 -4.489083499744045E-002   7.93314898046680     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07900515728346        1.11098623230076       0.572506648048182     
   3.08928636606671        1.05265042031916       0.529218144431633     
   7.00320189624726        4.99190061142834       0.678793455432742     
   6.67539765280488       0.786203812620498        4.61901315541868     
   2.93015900032426        5.11880798171805       0.703419380264884     
   2.67395588196569       0.898041886637868        4.63412954035798     
   6.55195470838909        4.78582479662465        4.63428298110425     
   2.64800497135737        4.68353225185562        4.49617763167645     
  0.905421639421656        2.87250727587528        2.54727273075547     
   4.84957345800675        2.94402401024641        2.51934924372170     
  0.828223957687036        6.84410593644974        2.61133284682962     
   4.90572706085575        6.90873292558256        2.65799302293189     
  0.706592159013386        2.93257009572984        6.49555655410410     
   4.73476637253853        2.99736433857400        6.55052245922735     
  0.712628886308290        6.76996337276526        6.59334719418903     
   4.87091786476122        6.82107653980045        6.59619097712450     
   1.02870922486779        2.55224304560983       0.587792979745263     
  0.455929689393741       0.931973379381881        2.86862556776282     
   6.92582893206335        3.31293452074432        2.31489345204714     
   4.44130559707123        3.23514065413219       0.679346061959595     
   5.19141169655842        1.03559683376150        2.28681306958098     
   2.88160173629764        2.59527625872189        2.85487147330666     
  0.372220402154060        7.05586776259079       0.565269129075937     
   1.19582162858394        4.91396245089765        2.32657203709079     
   6.93610287336714        6.71194530170009        3.00062234942970     
   5.23908226758415        6.51063323185895       0.712467432956322     
   4.63552199457134        4.77631143892244        3.04974561332091     
   2.83218760234487        7.19508601520719        2.29370818663026     
  0.507374068181051        3.26250058084744        4.61757719814602     
  0.423021608013690       0.953231529960722        6.28961342376955     
   6.92454359403175        3.36815107868956        6.81827273302041     
   5.19202390690674        2.61484282373925        4.51655376024064     
   5.26018484473534        1.08255590048488        6.78821445168126     
   2.62982990499333        2.57839549943366        6.25681402495733     
   1.25671896811422        6.70027582798870        4.60977441344568     
   1.28426854623341        4.83058354203220        6.84444678319881     
   6.75895807169720        6.48199372890967        6.12375267155087     
   4.53869880221897        7.24895647787920        4.50888300532150     
   4.42940504163056        4.85073169549391        6.14342145086779     
   2.99854155335787        7.27520767888895        7.02012738702586     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.903944910664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.234359989442140       0.264334341918554       0.653376303632934     
 -0.382422851061533        1.01146964217859        1.34846930900030     
  0.495408112244821       2.230659570863946E-002  0.339975970688753     
  0.554241681853072       4.706755177745724E-002 -0.371053452877629     
  0.136901932801789       0.234012637666955      -0.552400170778542     
 -0.504197102371029       -1.02137631419668      -0.635989812602781     
  0.626485355642103      -0.894602929351955       -1.00703830904413     
 -0.172169255695466       0.581512311407379       0.634558713070307     
  -1.34858103494668       3.856993655452501E-004  0.316668442476528     
  0.855332180614173      -0.825103909623092        1.68225950654873     
 -3.159019154610906E-002   1.08928631827507       0.293479105077868     
 -0.186833116142599       2.632980912646579E-002 -0.654189945013493     
  0.738229339098281      -0.160759854859097       0.788689296447593     
  0.685715100019710      -0.971265667809831      -0.212288257588377     
  0.887989953508231       0.539073549987811       -1.24541496640833     
 -0.147660761156701       0.516925187696935      -0.313342566297797     
 -8.847490438979016E-003  7.430050161094456E-002 -0.602235539670399     
  0.289046161947301       5.052781754402648E-002 -5.193180218869319E-004
 -0.478443960890636      -0.270840988427131      -0.269712552661010     
  0.180216543291809       0.320021986548278       -1.11148707547344     
 -1.649836971728598E-002  0.262288238478040      -0.635389535327406     
 -0.119223559035799       0.223343955445766       0.284651074022063     
  5.981284935849485E-002 -0.369807039654637      -9.179502004962595E-002
 -9.358829518656182E-002 -0.204181730161918      -2.225394110124928E-002
 -0.476140837759938      -0.624450608769024       0.122811524330920     
 -0.548755199882120       4.221012880900255E-002 -1.329930375833859E-002
 -0.497791908391727       0.781028515239086      -0.624602765584491     
  0.417341513647688      -0.348420923395464      -0.511270632624915     
  0.266481989312554       5.789639754562163E-002 -0.631846506174012     
 -0.381115394717296      -0.285978474278586      -2.584996489826032E-003
 -7.247394192600014E-002 -0.155002643118461       0.280181611651035     
 -0.460388587205064       0.313152552552155       0.310382927517358     
 -0.439536360054245      -0.448029434716559       0.516881536480845     
  0.609746162945691       5.802655354256940E-002  2.648697467391874E-003
  6.784363158579430E-002 -0.280395269251070       0.703692614669743     
 -0.559897127513313       0.445738204588921       9.827837954630096E-002
  0.156915526452101       0.775972052201725       0.963743977007003     
  0.365264579076597       2.223216795985082E-002  0.570253154140337     
  7.818673197872346E-002  0.190761411018305       0.413575310828757     
 -0.309118891461268       -1.11109812744652      -0.800519922787138     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.6335943353867        7.79473136770677        5.02603510151003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.16187979260031        10.7499932610354        4.74626407345941     
**************************************************
     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
--------------------------------------------------
  2.223756976414889E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87311569680014       7.150815091264832E-002 -2.507339718825739E-002
  5.041385814587926E-002   8.07832091534495       0.104876920819840     
 -4.157991381820111E-002 -4.528768763626911E-002   8.00328113789036     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.64688191147044        1.38435930370561       0.537477299328236     
   2.95198615894428        1.13958547453339       0.570592724074127     
   7.02229518873174        5.20269939926581       0.438846450548230     
   6.47675891846113       0.830819136645698        4.50307870796683     
   2.91896245890692        5.25429783178450       0.535195103027449     
   2.48969473147584       0.830379756272465        4.47327291063787     
   6.59854036407832        5.04829146503716        4.55248264832963     
   2.70379679934843        4.83490298841664        4.61026000174170     
  0.912035295896367        3.08092937496365        2.55011583674283     
   4.74544635702890        3.09271472609379        2.50489304724665     
  0.756640008537265        7.08904134307340        2.56969831690578     
   4.75213988407757        7.13018212449243        2.68067257486702     
  0.735111818465896        2.95489912949029        6.45177249769328     
   4.70238759457235        2.98263729611981        6.54642130099225     
  0.737054428517711        7.03440726354661        6.56824506090531     
   4.74276818669017        7.08361907970436        6.68286632601429     
   1.18139071605727        2.66657891284540       0.432753314971841     
  0.342475944941357       0.930295083219479        2.89188361255110     
   6.78799578409895        3.37829787448234        2.08595079986994     
   4.47735746435399        3.29552462465831       0.528638321144842     
   5.05075823068530        1.16070522878294        2.30637692349630     
   2.79458270686102        2.73945709838875        2.86742183847220     
  0.381281548461047        7.29770542479050       0.766130405898451     
   1.16272232415898        5.12824322533977        2.24965879493942     
   6.68058714582161        6.90340718819518        3.12474588951284     
   5.04717478705906        6.85999659107297       0.549917238758172     
   4.47684588716735        5.01538430052787        2.88356039786461     
   2.79851538790743        7.48364929861754        2.14735247070334     
  0.538599840552490        3.38748095142998        4.53295429379044     
  0.614459573450162       0.798555159737890        6.09807009054171     
   6.67026128727781        3.25521433480629        6.77198208805479     
   5.16473387768451        2.91518585204672        4.48167424964163     
   4.98964906350185       0.955817026157527        6.80445895862580     
   2.67364305776979        2.76069683670272        6.16596558919958     
   1.31119373037389        6.76843256664451        4.40246856772266     
   1.17327463240020        5.13604357797192        6.78317312037307     
   6.73460955590025        6.72507840939082        6.33252019072419     
   4.47598224246887        7.41385657490819        4.69699811522208     
   4.31162996465779        4.93836146917264        6.42728332379774     
   2.69807595538823        7.30513689863291        7.22336874328491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.784837737629     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.52265254117594      -0.622422176416626       0.455336892721273     
 -0.393854254061226       0.134176095209120      -0.716663218892412     
 -0.520225273783739       0.236594953477042       0.430049333250042     
  0.364773298773765       0.753378873296624       0.165465204027040     
  0.221884407261138       0.374084738711445       0.111810737388326     
 -7.830232267238584E-002  0.217397921100018       0.238077452660847     
 -0.307504027341500       -1.04772024761609      -5.280859987541860E-002
 -0.116507682396728      -8.588681519332166E-002 -7.217056307901207E-002
  -1.36254395580587      -0.475266471681692      -0.731810480610901     
  0.557309062162377       0.467736151161370       0.852458383602077     
  0.783793238122024      -8.853365721752501E-002  0.537319187684048     
 -0.433946666224147      -0.439632808203029      -0.990590658873142     
  0.885533025258782      -0.236054277338646       0.609173808841242     
 -0.698960246055627       0.442300310004766      -0.731370422626659     
   1.99075367729661      -0.282748034839767       0.647856051305958     
 -0.721221400171054      -0.549594934411766      -0.247499947124062     
 -0.899630878313177       0.345765452864137       0.380298776635629     
  0.776381704060783       0.294062009663833      -0.151766710008797     
  0.213909700757383       0.333731191191955      -7.071217107220035E-002
 -2.468334578956510E-002 -0.499636078099241       0.597422832809729     
 -0.179012284446231      -0.158851849693970      -0.223541433932544     
 -0.281036479511737      -0.162484450179688       8.589826568441501E-002
 -0.807945936665450       0.178665914911475      -0.807582900754880     
 -0.469070401868035      -8.333176063473187E-002 -0.348357374986544     
  8.289367540187043E-002 -0.287050792472828      -0.459210859603652     
  0.463021317035437      -0.481921969599819       0.585943777429531     
  5.643644210002662E-002  0.162893385090412      -0.143461312966404     
  0.104069679033678      -0.402179864020449        1.05745791069994     
  7.214824961102159E-002  0.167368991973173      -2.864320549852103E-002
 -0.866210904460213       0.720931820950329      -0.299118432989291     
  0.698868193682753       0.319247494952285       0.490702445723863     
 -0.164407272316466      -0.123546210501195      -2.572214536285405E-002
 -0.104969493867085        1.44726412240619      -4.469076594835659E-002
  0.490063762821033      -0.498557001586346      -0.417526526418184     
 -0.168275307795198       0.115464161657830       0.714525763257225     
 -0.920946806376570      -0.220054738332817       0.411870947085800     
 -0.414228665436424      -0.233464085390603      -0.501862463640384     
 -0.238812856961549      -0.127723219407011       0.401587993012908     
  0.690376861979610       0.439050804607543      -0.467115520857838     
  0.176225878176581      -4.016002765030098E-002  -1.20985736637654     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -9.844892467786261E-002  -17.8630978942809       -3.76394683539433     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.70877289762664       -6.68250254919193       -1.07849302566834     
**************************************************
     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
--------------------------------------------------
  2.223756976414889E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87857036652489       7.091062019884042E-002 -2.395984233829489E-002
  5.042523871083390E-002   8.07813421445402       0.102443002838363     
 -4.164155381675076E-002 -4.535482421121319E-002   8.01514557416389     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.64921804147595        1.39870487209124       0.525618323877173     
   2.95369923661896        1.13983734839456       0.558019265154730     
   7.02763756672593        5.19389992368796       0.437299651260380     
   6.47392223478882       0.830920770828332        4.51235512879576     
   2.93001787857528        5.24923360525888       0.553438389127840     
   2.49674610828940       0.828183319376540        4.47420677265291     
   6.60505306696421        5.04677158807875        4.55847717364265     
   2.71420878321191        4.83401541285934        4.61187713282177     
  0.902825143551379        3.07889121563187        2.53502095046239     
   4.75329639936077        3.10252039956173        2.48615165404083     
  0.754163484081175        7.09086128715664        2.57798832035449     
   4.77070474894624        7.12744469901153        2.67940500351694     
  0.733575747588212        2.94826140655522        6.46532288250865     
   4.70923713057832        2.99346951262488        6.54519329394571     
  0.746533323584393        7.04514228617925        6.58992119405410     
   4.73709837362653        7.08220089008493        6.69090618193965     
   1.18925504283287        2.66157261046225       0.428478440636033     
  0.375109698636122       0.910330731655292        2.93506483726201     
   6.77033774930887        3.40002865837625        2.08451246237056     
   4.48109041571458        3.28946708284667       0.516526093397386     
   5.04449848084189        1.14103424930840        2.30664344064538     
   2.80209428634027        2.73744605153678        2.89297173886661     
  0.400248227802483        7.30669594548489       0.756678020464151     
   1.16382221565312        5.11892224153616        2.24295496072311     
   6.64119646805939        6.89399143068369        3.11043292190456     
   5.05645744678848        6.87765975981258       0.514514513465577     
   4.45321102079401        4.99247392428634        2.88742364991390     
   2.79933922959345        7.48390650410350        2.14632783748980     
  0.537991267474674        3.42452916686649        4.53435768845022     
  0.582062039892070       0.827074401976219        6.07577483393684     
   6.66307571978987        3.23640384077379        6.75546045019318     
   5.16006720685713        2.88942152469712        4.50550144761837     
   4.99012985476204       0.957747806333511        6.84527398124649     
   2.68023883985580        2.75161476353633        6.16895598516583     
   1.30387096111825        6.80503293003327        4.41319806455680     
   1.17041685320552        5.16826192058153        6.77882500178110     
   6.73489216646150        6.70798981701887        6.30613174097305     
   4.48886113118576        7.40240933218542        4.73498057643352     
   4.30932999902859        4.96814355121211        6.45796206943436     
   2.66854303506519        7.33058348489131        7.23026590526342     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.757253777105     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.41244770141346      -0.902849692010426       0.469003337947074     
 -0.282170487592643      -4.746074892336691E-002 -0.529376275708235     
 -0.445494811168946       0.594518820244382       0.265086232808493     
  0.402505785710263       0.650625287223271       0.238441678447299     
  7.941372045512943E-002  0.604419427154581      -0.124382127138425     
 -9.648918761231517E-002  0.183489169359041       0.198288847883032     
 -0.302978573178266      -0.983839800439329      -1.178665286870903E-002
 -0.312601956086038       2.562098065096786E-002  4.219896523439497E-002
  -1.05085087181327      -0.493848874349565      -0.338007302187829     
  0.299814264515597      -2.759429758104094E-002   1.17362365220953     
  0.799307773292518      -0.136051320744991       0.386953629960095     
 -0.969749251357720      -0.305669770887344      -0.985367114885169     
  0.931455769067024      -0.144359163914687       0.249469442359699     
 -0.839609295311903       0.336608277276522      -0.718651682447142     
   1.53202757880870       3.759618681859432E-002  0.416588121532238     
 -0.605758435821372      -0.444568025627507      -0.426581519658457     
  -1.05436172204638       0.457820283430329       0.407565879211595     
  0.515388933376724       0.569105108397438      -0.353811715238647     
  0.340868334200352       0.173248826983768      -0.127931271903997     
  3.671151197388635E-002 -0.440613386131354       0.440342221612532     
 -7.959226912354164E-002  2.969546232639514E-002 -0.261743476064737     
 -0.394366213733092      -5.179248469241612E-002 -0.148940230029768     
 -0.977188080298352       0.158500942934376      -0.647624603494130     
 -0.496649047203843       4.363970034731780E-002 -0.333265501278693     
  0.592947999853738      -0.293077835292338      -0.452307850439501     
  0.458864225501086      -0.690937827465580       0.932826291589208     
  0.149816460771056       0.558233225084954      -0.262443606230822     
  0.377798456472642      -0.477557608175015        1.03733984581575     
  0.160142934560759       5.684201758700563E-002 -3.633036015997427E-003
 -0.744115742493114       0.425472379412403      -6.099596599622118E-002
  0.577954415061509       0.425969968991543       0.673486624865045     
 -0.135704410803752       5.508356500480754E-002 -6.931901846054293E-002
 -0.112940935311949        1.11252483649539      -0.151794090021618     
  0.693380101027374      -0.324920261341208      -0.280999314024404     
 -0.101015405959077      -0.277936216465370       0.617286000778312     
 -0.802741001987286      -0.617823525228391       0.597304296010293     
 -0.169008823113663      -0.113928726145522      -0.273325360711152     
 -0.365891086025886      -8.628321633689706E-002  0.143630723426594     
  0.600391561647357       0.467426397344474      -0.547967720416098     
  0.372224980777681      -0.111280686517346       -1.17742276549652     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.24611543214511       -19.5584451165980       -4.13789157147847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.93879726902498       -6.38047728622101       -1.12984408385059     
**************************************************
     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
--------------------------------------------------
  2.223756976414889E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91412002760844       3.569728883191741E-002  5.264117431728079E-002
  5.038070668139374E-002   8.02505873592166       4.618975085551851E-002
 -4.208748918408766E-002 -4.584052463141290E-002   8.10097899191934     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74729345921008        1.41410800227282       0.473785671699225     
   2.95385007267727        1.12836901356804       0.455894011155533     
   7.01694680227165        5.14404691904363       0.467006019502902     
   6.47556780068276       0.808493525854637        4.62394372155612     
   3.02972154655576        5.19016711401372       0.722618488407868     
   2.56050213119327       0.843118782594239        4.48325308055426     
   6.65284282616306        4.91148617572636        4.62776498456225     
   2.72467836011100        4.81922241538298        4.59755878551599     
  0.759057424875062        2.98927753169681        2.48968018931254     
   4.77192644181261        3.03988303004091        2.58273397777039     
  0.822940086009671        7.05596826886919        2.58104503096639     
   4.81851686308225        7.02412750073416        2.54415887342267     
  0.869228585522804        2.98506964478497        6.55711767604816     
   4.70654278366693        3.08513614067569        6.55405608536018     
  0.803604403034659        7.07601531384104        6.69747089341465     
   4.75280172760738        7.02326575100004        6.68740617840376     
  0.996162365772737        2.65350787424239       0.500917734192874     
  0.558328939336914        1.02604249191050        2.89920140441340     
   6.77560382081074        3.29695201783301        2.22151968615501     
   4.37533449910949        3.19829325940534       0.477110941857050     
   5.04132348521001        1.07026786556071        2.27431981484470     
   2.69149636283720        2.78765376104672        2.73074929598601     
  0.324863189174271        7.51282645725122       0.569969662164721     
   1.04981633404835        5.12869849028895        2.07997470221373     
   6.73118354830994        6.69006093652922        2.97109389641404     
   4.98564688400323        6.57570694634676       0.533720480344501     
   4.39253653323580        5.03750153256870        2.79215045110440     
   2.80131016034436        7.30859351776082        2.26004269819439     
  0.702835491970931        3.52157500490278        4.49818188984000     
  0.311648751136563        1.00760280467493        6.24320159271818     
   6.78169366488181        3.38102951334437        6.97401522988168     
   5.06296227445197        2.95815982904584        4.53324775072121     
   4.94168555769826       0.949745239207608        6.83673258168066     
   2.70797452395915        2.62511750601068        6.24035789167822     
   1.24073826546958        6.62232506773816        4.63609184316747     
   1.13603752014092        4.94644248822338        7.24427805475510     
   6.85274394554933        6.79670432747485        6.24830062087562     
   4.44502284781368        7.35972258778601        4.61511107565181     
   4.47842892067481        4.98626175030945        6.30443027399206     
   2.78092163233525        7.51800774249817        6.91443258968606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.779542543925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.660565428552273      -0.583860922694723       1.666285539828192E-002
 -0.556724197516907       0.576814868997412       0.494843085719832     
  0.439207104872729       0.576500697918492       0.828136240016815     
  0.402847040162948      -0.173983452802304      -0.155356989527361     
 -0.956895976958131      -0.523672548278467      -0.681631748201670     
 -0.266362879161055      -1.810853480805994E-002  0.239285678578333     
  0.171761856305411       0.473712429033209      -0.196792709705586     
 -5.016682726826353E-003  0.243807311510780      -0.313698335189859     
  0.944207813771543       0.535155808611553      -2.020134346791987E-002
 -0.596795608823340       6.893801770307793E-002 -0.832225685329899     
 -0.489136108967650      -0.188220609649753      -0.557558075302742     
 -0.274554927824265       0.232562301644142       0.448403878417384     
  -1.16225529260067       0.218833333204099       0.614155708098285     
  6.339455333283063E-002 -0.931581533106094       0.483668092276744     
  0.401574091449693      -0.116747497543130      -0.311992151202047     
 -5.349852453859035E-002 -0.513363561243791      -0.788243587883001     
  0.105470667331787      -0.492096913691605       0.140674261226346     
 -0.370672010691707      -0.913679169908106       0.650288843129157     
 -9.243586238824350E-002  0.323274940417116      -3.767121212833388E-002
  0.530173050465804      -0.146241856914458       8.997781564641091E-002
 -0.110488915997784      -8.059022862851747E-002  0.115063108702530     
  0.309930705945493      -0.162470958257251       0.444206695984114     
  0.370096786774367      -0.592470731899465      -0.227434381544066     
 -0.225327839646574       7.319188451362163E-002  0.482139290207798     
 -0.150622596320611       0.379242795503386       0.239417998547536     
  0.383648799404069       0.676771676783178      -8.408370615060044E-002
  0.449129339685161      -0.588277029539949       0.375154780939510     
  0.535715354878492       0.330600740497561      -0.174678202581143     
 -0.702878344865721      -0.216991468334318       0.346798207287758     
  0.448904829336590       0.503883150107769      -0.480877263099602     
  0.177021389049399      -0.307137088462308      -0.695713521330903     
  0.271682141768460      -0.638671780176658       0.677280158286121     
  0.631074704472430       0.921912644289760       0.103389539695265     
  5.358719426237099E-002  3.692106620102550E-002 -0.270310252868445     
 -0.120441280555955       0.710053612034416      -2.127526399811383E-002
 -2.198034728588629E-002  0.651897709837606       -1.16961919669587     
 -0.534641044998377      -0.599516064027668       9.259950888966949E-002
  0.596363673369339       2.504571060521823E-002  6.257944608130811E-002
  3.297976562618243E-002  0.922804974634749       3.694844392777058E-002
  -1.25796146576287      -0.717104499753220       5.413217602057197E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.81928468650906       -31.6013189849431       -35.1225494914103     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.19553102619367      -0.137166424147162      -0.624995951657867     
**************************************************
     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
--------------------------------------------------
  2.223756976414889E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91447589825605       3.233401502040963E-002  6.483885561439047E-002
  5.035021323961751E-002   8.01476687230885       3.951805233690876E-002
 -4.210149534163583E-002 -4.585577974933814E-002   8.10367489016196     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75857869118196        1.40651066913330       0.473449773450382     
   2.95200990130655        1.12927205529006       0.452551846007057     
   7.01252029558716        5.14636364392558       0.478282595074220     
   6.47643396935850       0.801606620419912        4.63345644714231     
   3.03136847261462        5.18019440830469       0.732938919652365     
   2.56196004371867       0.845394498154249        4.48310972929121     
   6.65692123750313        4.89805786794571        4.63384873316741     
   2.71920990664761        4.81833668768799        4.59242943197701     
  0.760450125109542        2.99231208460787        2.50105987498209     
   4.76432693878543        3.02360401909361        2.59293171943295     
  0.826611960766729        7.04941877748315        2.56897068832863     
   4.83707843207214        7.01086311414590        2.54052655550683     
  0.868774209067363        3.00082532841524        6.56701265024698     
   4.70833353806934        3.08112385738157        6.57868804253208     
  0.798809522906556        7.06053938969581        6.68648412802821     
   4.75929666352706        7.02027643844437        6.67275107787724     
   1.01045608326630        2.61816119812033       0.502960416432309     
  0.525900571339691       0.993670546890752        2.89704911078128     
   6.75153562081746        3.26514289736688        2.26674300560789     
   4.36142096905533        3.19861567453140       0.482656279805476     
   5.03723414266666        1.05667550501927        2.27871382128096     
   2.71360999815455        2.79282340904502        2.71158118358797     
  0.350888780009045        7.50846535092839       0.549618088221209     
   1.04451913078412        5.12612505835140        2.07804516708436     
   6.74213595202197        6.69681405211255        2.99366244126163     
   4.94818616778919        6.55367618989600       0.514428744008548     
   4.41542472219560        5.00378847304691        2.80537899086254     
   2.74502571068268        7.32286625835579        2.21706797204340     
  0.698485750627232        3.49928128820695        4.49348274229501     
  0.330116772983637        1.03285257342268        6.27465983535055     
   6.76647589326481        3.39484877440574        6.96050747727166     
   5.05997169847287        2.96793531675071        4.53567204265435     
   4.95918275061960       0.954590825513634        6.80139988620683     
   2.70537542538205        2.61949392900557        6.24261354538467     
   1.23880226008819        6.60521031712463        4.64252990996871     
   1.17107157866691        4.93790580182586        7.26900818989106     
   6.82822437989111        6.80729193223116        6.27525861270346     
   4.47772945405675        7.37313777647625        4.56691186116391     
   4.49216234647956        4.95809498873596        6.27024854975627     
   2.76687998568362        7.50970252245399        6.90364508491317     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.753219500919     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.654191055712830      -0.561558458537223       8.709643945839321E-002
 -0.596272727914693       0.459749712238670       0.456398092335382     
  0.444123809357210       0.510826691975458       0.806938580889901     
  0.474901305869085       3.257944291957822E-002 -0.258130955268479     
  -1.03001889874397      -0.507162373090224      -0.650859486062738     
 -0.278221947825534       9.673662236857946E-004  0.255779218325557     
 -1.436305868710725E-002  0.407881677286113      -0.232754834867943     
  0.185947088530381       5.974319705037697E-002 -0.250626195731860     
  0.805231253089676       0.261561461450943      -0.194696068481202     
 -0.493585420984911       4.324954204221787E-002 -0.835088418986597     
 -0.710979702265890      -0.171034940261904      -0.533068786635936     
 -0.553722354829357       0.265197093458150       0.313648572640560     
  -1.02596700420351      -1.073408215653688E-002  0.582427350325455     
  2.590357150129816E-003 -0.977785062620408       7.491826072044371E-002
  0.504499539623288       8.706737612176528E-002 -0.199910757313920     
 -0.292073701921243      -0.554774337819701      -0.782113567312738     
 -0.165492728630019      -0.238832130075899       0.235073871821523     
 -0.168674059809480      -0.653799951251478       0.712993905388152     
  6.051085462542502E-002  0.455815009632910      -0.268172797087957     
  0.695498402889885      -0.225468096505340       2.358933271453222E-002
 -9.603098837998403E-002  0.138802820579827      -1.647161602142233E-002
  0.192200137258814      -0.214339442006723       0.589272259655483     
  0.143506786977769      -0.682726392593340      -0.265031707221856     
 -0.299648631299622       7.825491352257853E-002  0.497753710973064     
  0.177977925001993       0.251813640311888       9.256857548278405E-002
  0.724957069737192       0.711947621836412       0.183518795005495     
  0.338562723344008      -0.338932036220291       0.303248664308852     
  0.845863772743268       0.154169767156782       9.653265748576981E-002
 -0.571609962120074      -0.139115168618704       0.390441523536751     
  0.294550266631227       0.410198441900498      -0.621980064700803     
  0.379331783274246      -0.231107948605388      -0.413553502678931     
  0.229621621804677      -0.809110941796893       0.782053767915650     
  0.523397900982831        1.00310252502471       0.292460519663601     
  0.127612300789065       7.906289390738994E-002 -0.296673355497157     
 -0.175123967132016       0.750897047793581       5.443375221192090E-002
 -0.371274851305018       0.497064652080186       -1.29954409613878     
 -0.368590141633705      -0.722334071786352       4.942134676238173E-002
  0.296859867686839      -7.290318940580996E-002  0.269798046243410     
 -3.036501619409563E-002   1.19310092737824       0.116008130752655     
 -0.841751235609499      -0.737540793513697      -0.138500991700765     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.93374083178504       -26.3048670516869       -34.1052479291096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.94291044131026       -1.37442268548976      -0.283966804573472     
**************************************************
     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
--------------------------------------------------
  2.251881850983015E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91456839855218       2.837623255783224E-002  7.726383114501865E-002
  5.032859054200969E-002   8.00440087342372       3.103647662771986E-002
 -4.210928445661151E-002 -4.586426343710111E-002   8.10517413513952     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77061167738752        1.39610337297596       0.472695376335377     
   2.94870491775510        1.13067743178008       0.450365322625151     
   7.00911245452451        5.14875775289842       0.489513033797014     
   6.47778656294251       0.794377326072830        4.64158123305667     
   3.03054484984203        5.16890426129183       0.740265984621295     
   2.56356343998082       0.847493053927080        4.48242409917675     
   6.66040423938968        4.88452386278037        4.63709774438436     
   2.71419359043284        4.81755960043987        4.58498923205028     
  0.766246853006520        2.99589726933214        2.51105514772661     
   4.75433227271081        3.00535758776781        2.59817668025371     
  0.826605695107711        7.04374341631181        2.55386719528751     
   4.85417424506194        6.99690817526366        2.53776994366398     
  0.863773651253537        3.01546491635523        6.57727900041609     
   4.70949912724805        3.07287313823920        6.60240076058255     
  0.797224553939653        7.04580355925559        6.67231264444535     
   4.76411401999319        7.01390120878293        6.65275516713782     
   1.02426192612917        2.58124956697775       0.509567270116455     
  0.491867025274582       0.953609758553303        2.90395044621265     
   6.72790862506825        3.24034100697890        2.30488712807340     
   4.35734591023758        3.19288897408507       0.489984625206753     
   5.03147494785629        1.04050566647543        2.28378594706212     
   2.73910429113597        2.79234162753539        2.70233959603090     
  0.375934777235779        7.49299088077177       0.522729589777860     
   1.03541498781306        5.12224794531444        2.08271550673611     
   6.75866279215969        6.70827788011013        3.01635447754342     
   4.92166969311075        6.54186503586309       0.498554631425125     
   4.44168031964277        4.97057773113942        2.82150378942080     
   2.69878102153276        7.34071318434203        2.17402246527601     
  0.688084702552752        3.47687282260531        4.49131166915308     
  0.349755413364716        1.06195891161877        6.29549494642469     
   6.75367018455971        3.40376336956855        6.93715409037189     
   5.05753094127918        2.96501257321471        4.54641429464446     
   4.98553287304644       0.975108109824239        6.76897401483904     
   2.70718405770325        2.61413861553452        6.23965636398062     
   1.23376597659225        6.59938324882398        4.64872063049995     
   1.20045455164948        4.93717392334268        7.27328607311339     
   6.79357689690920        6.80965481481320        6.30009547596311     
   4.51446173464228        7.38459059674249        4.52234912665876     
   4.50280711430654        4.94597479629802        6.23834048407043     
   2.74518995673466        7.48974467437751        6.88891951786719     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.770796174453     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.672202048087104      -0.591690752524364       0.114806100878082     
 -0.633476879270171       0.233833140200089       0.378863833110860     
  0.429585445458979       0.486439964125221       0.727415120001769     
  0.596347652002003       0.203270880609478      -0.354481232374458     
  -1.09608241757751      -0.378385956764994      -0.642659612378699     
 -0.314608661166162       1.134213821528185E-003  0.285429430281052     
 -0.177346119364604       0.394051479977494      -0.289870346548527     
  0.271293355869268      -7.720998853196291E-002 -8.983731147682483E-002
  0.568446406929552      -8.631899137778839E-003 -0.293984435639462     
 -0.235197478939919       7.397894051637965E-003 -0.630947733577596     
 -0.927982242186290      -0.185520631678663      -0.440775691540667     
 -0.812619592801726       0.248197139443283       0.138453214270263     
 -0.815164341732241      -0.226138711199603       0.454621010513949     
 -1.855841087761677E-002 -0.853155545473871      -0.385446063060056     
  0.423203183533158       0.178942528831337      -0.151721877882928     
 -0.456527501118899      -0.390453696153084      -0.673049786566640     
 -0.392064908582177       3.571617055949365E-002  0.369670921195469     
  4.722562412310656E-002 -0.217763055856829       0.687245667835997     
  0.173769078139034       0.491104624057843      -0.425922980328869     
  0.776141949170654      -0.237578252402297       6.485839080114264E-002
 -0.103442040525616       7.988099281979399E-002 -0.172748442001546     
  7.552706293303807E-002 -0.225981471349125       0.657913191510447     
 -7.856835645369002E-002 -0.698928435772791      -0.271871211272406     
 -0.258699092012164       1.074421694347988E-002  0.428260527138091     
  0.726550069716168       3.216065651275755E-002  3.129904514252151E-002
  0.923428152265837       0.661751735009501       0.857742982721395     
  0.231589235746822       0.204198642425731       0.180860461034599     
  0.776949530972801       2.569939697952472E-002  0.283348243376184     
 -0.389514796161391      -5.193603467745209E-002  0.310296960751847     
  0.164868176993578       0.307436141856781      -0.668756121068920     
  0.481407948959732      -0.111283338281602      -7.426899357173967E-002
  0.129077565509727      -0.885308513588795       0.567335170440306     
  0.327865995983729       0.947276627430375       0.452065614044767     
  0.187436019550917       0.147649461861919      -0.263225557105609     
 -0.160355923772652       0.708569120838533       9.271681424156876E-002
 -0.632363199993566       0.247175678146850       -1.28361468026720     
 -0.260066434152058      -0.747438290617337       5.417951982810066E-002
 -5.417665956367931E-002 -0.194334067092775       2.588651656688514E-002
 -0.109556461072170        1.07054362739476       0.211546660011476     
 -8.964909412901358E-002 -0.653319123285462      -0.258543735072392     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.63250368837361       -22.7379388972586       -33.6922498625621     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.50365678945375       -3.71914408602341        1.43470260344939     
**************************************************
     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
--------------------------------------------------
  2.251881850983015E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91561106774678       2.416486865186972E-002  9.160657319748745E-002
  5.031184856599941E-002   7.99435818863856       2.200421046256655E-002
 -4.210809052669177E-002 -4.586296304178459E-002   8.10494432810227     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78516601720657        1.38396354441352       0.473684034509229     
   2.94372621662515        1.13303961871927       0.450108885150251     
   7.00737914424348        5.15158241313067       0.504180899685033     
   6.48050941612246       0.787152711821797        4.64996197300227     
   3.02840576800083        5.15688626387226       0.746662264732929     
   2.56553995946476       0.850386753434701        4.48199678206165     
   6.66345287083135        4.87120733637502        4.64075750988022     
   2.71003727673785        4.81750639569383        4.57713145626635     
  0.775648574986449        3.00076045056473        2.51964877892692     
   4.74293698294460        2.98533668453499        2.60051442446215     
  0.821765644888373        7.03758513216319        2.53646943597011     
   4.86863023823378        6.98426775970903        2.53641873297952     
  0.857482762132681        3.02903703965928        6.58688646132140     
   4.71193403555348        3.06232569807728        6.62388135158209     
  0.797450574407819        7.03172226986989        6.65678235286890     
   4.76693376770721        7.00553046215059        6.62840561644637     
   1.03480797546852        2.54633921991938       0.520651312242819     
  0.457694033475118       0.911162924388775        2.92178833898903     
   6.70907809895035        3.22439636034592        2.33914764133514     
   4.36440586376399        3.18646784089757       0.500974788336964     
   5.02841344215312        1.02402561389222        2.28481987160138     
   2.76830715883313        2.78939187245584        2.70250061989023     
  0.397655061008181        7.46700620700451       0.490586510614203     
   1.02068156382585        5.11921667507220        2.09229958784249     
   6.78464817464740        6.72094815549684        3.03968667818080     
   4.90977733630062        6.54042478329738       0.489742298091661     
   4.46872858304144        4.94041821103382        2.83991274045257     
   2.66572304009270        7.35910370261650        2.13538370114290     
  0.674027301234360        3.45266463045837        4.49049290162918     
  0.371632087782238        1.09227229196995        6.30581636808768     
   6.74663378324320        3.41145291070454        6.91513812672508     
   5.05754615260728        2.94896518329882        4.56528005053620     
   5.01854937618908        1.00433835912601        6.74522655001922     
   2.71470716132293        2.60964418862454        6.23217619439498     
   1.22553747913918        6.60261121742925        4.65424058198383     
   1.22116369795259        4.94179678621729        7.25516208201292     
   6.75551928682825        6.80061808567831        6.32625660743159     
   4.55086467230201        7.39329395953250        4.48532102395012     
   4.51439931124629        4.95335624626678        6.21098126170478     
   2.72563034231952        7.46124115438039        6.87191616267790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.817458738929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.623318127048288      -0.581476076186425       0.180894386876135     
 -0.544403908694652       1.635351750800001E-002  0.242885200229580     
  0.388135202166581       0.418884646948649       0.624922006964471     
  0.792139620171046       0.431594829667228      -0.419593566555553     
  -1.10446339118190      -0.237060459392481      -0.620910636994675     
 -0.383271228334624       1.533924515324979E-002  0.312363353239217     
 -0.287621350330975       0.337416509492060      -0.322303350355496     
  0.286286268585335      -0.186218280990773       6.308959190793564E-002
  0.280457972969350      -0.227385039244085      -0.319416864268096     
  0.172824451161213       1.394749191047198E-002 -0.361984425745921     
  -1.03691071159169      -0.180605047674239      -0.291030507694262     
 -0.799842109766061       0.253868135182936       5.539353471763823E-003
 -0.580141991272635      -0.369325618722513       0.280687581927951     
 -1.342034710733866E-002 -0.564720472973709      -0.841274618782088     
  0.260580816523981       0.242067732580941      -0.186355419086880     
 -0.627389234484711      -0.278646977977872      -0.449419061286198     
 -0.532830006401810       0.305312160180996       0.532478412701548     
  0.292505629210697       0.162362880247356       0.583064687490318     
  0.155091062206079       0.490940054588668      -0.560752447434078     
  0.760560909982436      -0.188681963483505       0.126119929175773     
 -0.108989131771637       0.117979458938246      -0.286430620107677     
 -3.477012240447600E-002 -0.243510576182571       0.683429822088583     
 -0.277795292329528      -0.654502031602499      -0.211491443776049     
 -0.112651917462298       2.283470857882144E-002  0.279547669171485     
  0.629489247300910      -0.186925921141338      -0.151404326515294     
  0.962726038620629       0.583959691878509        1.02346768564225     
  9.011794467104051E-002  0.599628315502585       3.890286484209273E-002
  0.932783654352255      -0.132220486281771       0.455361657648462     
 -0.173115852999329       4.024298096898483E-002  0.129572862162954     
  4.468734363842554E-002  0.123612403679126      -0.647420624982954     
  0.446654250644845      -8.093871813641289E-003  0.239227722253226     
  2.899889636262412E-002 -0.874987115249572       0.223628823236325     
  8.876524345242988E-002  0.689126450301352       0.645760104420357     
  0.278474460269732       0.244621953647775      -0.182328099611150     
 -0.101345704524703       0.590586200978386       8.828840645847369E-002
 -0.756893566102668      -6.490562430206421E-003  -1.14014842355154     
  0.115464273574706      -0.717923000048781       1.521991923145901E-002
 -0.421450222666856      -0.319091801095281       0.182556557712298     
 -0.196885715663454       0.724420977582871       0.339359095959353     
  0.467157672514673      -0.468707516662554      -0.278510936051141     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.95331153094933       -19.5376974945943       -34.8985859889322     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.95547678014012       -4.65276667074864      -0.342270664883354     
**************************************************
     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
--------------------------------------------------
  2.251881850983015E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89672866997590       6.672315407650636E-002 -7.594260258800600E-002
  4.989260788265328E-002   7.98125034307973       8.723350432758369E-002
 -4.114019126570861E-002 -4.480875404135050E-002   7.91864355956554     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80063183209677        1.37834248783691       0.272662987464701     
   2.86101511000714        1.29905420544484       0.343467882041453     
   7.06815424166359        5.37317061615560       0.346009414922322     
   6.58505551427406        1.07827424843102        4.35232636609966     
   2.96355684812668        5.40211137024126       0.570918331396794     
   2.52393109864375        1.06792922142954        4.37062164280826     
   6.67556518436772        5.08669252935635        4.33744055925995     
   2.81663506224543        4.99591403363769        4.38051657134859     
  0.820349865638576        3.10464749865305        2.36151455825705     
   4.77506061543497        3.19421638087103        2.31120465596462     
  0.904978080940736        7.13239905866970        2.54904449786021     
   4.86603256095738        7.19488786040292        2.43700083438428     
  0.803509996619713        3.08221269337952        6.32090060740537     
   4.80213116443981        3.20715582460014        6.30713947159601     
  0.900340534050534        7.00587564207614        6.37593896248052     
   4.76913317274289        7.15220091979915        6.38703132812119     
   1.10512764136373        2.76347052326357       0.398993241631735     
  0.572901320393776        1.07357669743907        2.78233180340553     
   6.74761994131787        3.48372105491552        2.03086253210498     
   4.33485367448098        3.47972709493270       0.351404042157555     
   5.06344709221683        1.18039745596596        2.01338045619507     
   2.77605284989521        3.00186965856872        2.65764411451888     
  0.441273810046612        7.44485302712349       0.327079920853841     
   1.23620031738483        5.09022924197907        2.19391782912192     
   6.87167308362967        6.81034942810052        2.76165045826844     
   5.12738795436059        6.85867542694138       0.433952661224482     
   4.40629283664791        5.21415595215924        2.63130831299941     
   2.69241204344167        7.42129319115389        2.20071774774499     
  0.724982978127566        3.54967235640214        4.36690101095318     
  0.599539804390327       0.945103693941157        6.04287058488005     
   6.78511899265122        3.50980061242535        6.61074500806170     
   5.17917064557586        3.10592598662868        4.25622245291532     
   5.12819277557577        1.13515680086951        6.62296223324722     
   2.77195047867777        2.80343091266007        6.03168034393023     
   1.29700789198884        6.85510069267147        4.55187748704808     
   1.08418762422059        5.18642051516554        6.69547961278741     
   6.93464874440479        6.93027656033947        5.93076142369421     
   4.53886209970182        7.52259717119400        4.47101781333650     
   4.68580029474155        5.19292176481914        5.96138886510849     
   2.83674583335858        7.29341621444951        6.89790092834043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.055669828471     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.589046801599223      -0.234618490549307       0.730025242165959     
  0.624593681574680      -0.178581241229158       0.269573366552496     
 -0.490019413196143       2.148292637592592E-002  0.286060361436144     
  9.930778439104181E-002 -0.574027205985869      -0.221069353761616     
  4.057791687028373E-002 -0.258860038694055      -0.333479350295715     
  0.353905983624777       1.251375654128311E-002 -0.376679357159216     
  0.117183680717862      -6.755610980266909E-002  7.303671248838266E-002
 -0.393566162821100      -0.367733576413676      -9.377528130754167E-002
  0.273061806844287       0.500908700229434       0.626149861847583     
 -0.140819062081962       0.284240357127804      -9.981953149912269E-002
  -1.37850877143117      -0.750194128399912      -0.625019878627994     
 -0.501054941659299      -6.930957674358498E-002 -0.184436642939414     
  0.613148894003127       0.406953466459725       0.166768027299687     
 -0.361852555630361      -8.876637854136275E-002  7.751339742538099E-002
 -0.358904654645147        1.60701468662522       0.834596810315522     
  0.987173327619565      -0.319276055082515       1.590728662698689E-002
 -0.681150839336679       0.136641174758941      -0.303386673692721     
 -0.333948712373485       0.491041365430353       0.187862619401217     
  0.588490694648913       5.839650415505861E-002 -0.396325350928345     
  0.454906008151172      -0.592990434122611       0.768027428312599     
 -9.019403551612420E-002 -3.534957638455982E-002  0.215100356959434     
  0.198052310303024       -1.07381708799447       0.213570941722918     
  0.267741690593517      -0.610394312295258       0.741638587646569     
 -0.703506250396955        1.19949364956463      -0.499695849449499     
  0.210795053267774       0.440949693402851      -0.206520172157260     
  0.113984689802946      -0.131904990133827      -0.131314199294018     
  0.629185317726658       0.324628640663374       9.582352560606129E-002
   1.50309745547746       0.580082431278268      -0.488262424648679     
 -0.617574538111803      -0.621880993174139       0.441184513657829     
  2.293417133633019E-002   1.00995330384976      -0.590335980174738     
  0.101153884497344      -0.562474655529320      -9.489405509976694E-002
 -0.193256952109077      -0.790593946231971       5.060767412853111E-003
 -0.574447713990083       0.313319278848464      -0.637687311015006     
  0.246487805723110       5.798282657519641E-002 -8.886970733232460E-002
  0.504482399146407      -0.177673692329232      -0.296944650892987     
  0.254169574408201      -0.660538371028151       0.486543058396399     
 -0.822000229793789      -0.314334311403435      -1.157047658611377E-002
  6.163731357844156E-002  0.387267844157083      -0.413680992978505     
 -0.378973002049937       0.225936875099926       0.276150756697777     
 -0.874761968543403       0.342213928383090      -0.394972319658316     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.7619060459775        10.4555628672410        16.6202646046224     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.96902345429174       -1.72677518941804        7.23537372086994     
**************************************************
     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
--------------------------------------------------
  2.251881850983015E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89398340415760       6.244659407310910E-002 -7.211109447547864E-002
  4.987245650422779E-002   7.98508428246247       9.582600179976045E-002
 -4.116962022537043E-002 -4.484080724710651E-002   7.92430803108932     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79668940057382        1.37764400079548       0.263181333360746     
   2.85825086416544        1.29301100152760       0.339607641981872     
   7.07014102596815        5.38222339178657       0.367679244496713     
   6.58244956890396        1.06415706844754        4.36039321151541     
   2.96802694100584        5.41112662033198       0.590135934674252     
   2.51222897375605        1.07279188824017        4.37230229206600     
   6.67195092964084        5.08574384682346        4.34201417710822     
   2.82593695494479        4.99064345070362        4.39715266711417     
  0.837540140785680        3.10936624626950        2.36893167697846     
   4.76771921374020        3.21879546576369        2.30294567752051     
  0.897606072943380        7.12669207923732        2.57203457954503     
   4.84732602651591        7.19742272000410        2.43800829378991     
  0.788914261260449        3.09273927015855        6.32744138655312     
   4.80070233008157        3.21053644316800        6.31261643921515     
  0.902434408372258        7.00297082751054        6.38652759105393     
   4.77626853445258        7.14881362568132        6.39724212239835     
   1.08147461932772        2.74079609601832       0.410663427628783     
  0.579436383751477        1.08409015652339        2.78886481651341     
   6.73086075214391        3.47734677603950        2.03045207913756     
   4.33199293975314        3.45570469091358       0.333690883516221     
   5.07193619524143        1.17218660420572        2.04633674696927     
   2.80371667219800        3.00042975982432        2.64267810011967     
  0.443572913502777        7.45704390936256       0.320205970720323     
   1.24140008983332        5.11108689500936        2.19517441455784     
   6.84315149079857        6.79960067047853        2.75469167290857     
   5.10474041788015        6.84362544753614       0.456086991845436     
   4.39748177038617        5.22593732067073        2.63286808795962     
   2.67598043724622        7.42441292051641        2.19682162443939     
  0.707896219044142        3.56444389163106        4.39571784607997     
  0.616604247801284       0.943213688286441        6.03784087335745     
   6.75725721410921        3.48301209732056        6.62523294543567     
   5.18214889313301        3.09358068963868        4.28744614796229     
   5.14679975975133        1.18314656526397        6.62203053735676     
   2.76689467627978        2.78416211207090        6.06601995513533     
   1.29319244899815        6.89763252105378        4.57398377974120     
   1.10606371049215        5.19780411924927        6.74336442735329     
   6.92886194421614        6.93221257906402        5.95512719463478     
   4.56198619554735        7.53011358373420        4.50151465729478     
   4.66520055555571        5.21395199644309        6.00026427578026     
   2.82940927465157        7.32785731362136        6.93852618721270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.032006761197     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.744246478494679      -0.182019356089680       0.943399455490244     
  0.454133510084238      -7.012598921497692E-002  0.246845226271296     
 -0.443266361861212      -1.696484824529863E-002  0.166792605873868     
  0.106415852867157      -0.453317794596141      -0.253093491113798     
 -4.390104466578595E-002 -0.181699711232049      -0.591222433504163     
  0.467741236318412      -1.085010086846180E-002 -0.216378317570630     
  1.217302364763829E-002 -4.205233890890232E-002  0.151158048949204     
 -0.517233873000626      -0.205242071486760      -6.888117137068699E-002
 -6.080993024871995E-002  0.404766366721224       0.475601827394783     
  0.137738430786796      -0.289673372240722       2.857246828800538E-002
  -1.39023689415242      -0.476266867507352      -0.789597142333985     
 -0.382422545388336       0.166178554232581      -8.153529593047396E-003
  0.697140945159794       0.212293171749006       0.467235201098894     
 -0.642731952943071      -4.462637479355788E-002  0.156475923464241     
 -0.344462194440890        2.03239509049827        1.16297537266992     
  0.806109446864770       6.453898582768447E-002  0.333668247778400     
 -0.631439556698814       0.239979031166886      -0.508703131392742     
 -0.335100324473128       0.257199092380133       0.245960823902840     
  0.418934027265053       0.162639838670159      -0.244041598184213     
  0.551842860208949      -0.405299011367359       4.603114777002532E-002
 -0.149519197161121      -9.347270010216278E-002  0.137179197330116     
  0.211147007361127      -0.855971376574692       0.309130570747273     
  0.147164728258542      -0.679624714221347       0.817968653146137     
 -0.776214367962466        1.05530592115603      -0.308988073719436     
  0.457208221842362       0.377539898603925      -0.124789417688864     
  0.220113300790212      -1.115823000467791E-002 -0.366484319163400     
  0.557268596454007       0.340162263438094       0.299444799082769     
   1.65341207785313       0.569136295903799      -0.341900652333119     
 -0.383070909585130      -0.510248926704961       0.256205312251221     
 -0.118102547693963       0.995275052791111      -0.576578957201201     
  0.562825263146964      -0.204424252700307      -2.437026182149062E-002
 -0.293379394540215      -0.472221121024022       0.619228632660339     
 -0.733987230344785      -0.358417265675945      -0.718118652330051     
  0.130385076824565       0.177602346992979      -0.328544254859679     
  0.659221039488940      -0.631157002032627      -0.455287158797397     
  0.143719571471221      -0.789973472510225       0.302382243490085     
 -0.773487763558921      -0.448510271382760      -7.154967002935847E-002
 -0.129295489750864       0.323935669943429      -0.594152380531357     
 -0.352085980860674      -6.950101758618302E-002  4.420395616912492E-002
 -0.652273527428545       0.125201903105722      -0.615519580429481     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.0858559595605        14.3812351397750        17.5586383732992     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.33408714055141       -2.93901728476239        12.3095842968622     
**************************************************
     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
--------------------------------------------------
  2.251881850983015E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89307948024920       5.754240773135912E-002 -6.804409346879418E-002
  4.985391117086468E-002   7.98810862526861       0.103117509288618     
 -4.120116377631602E-002 -4.487516360697726E-002   7.93037951809353     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79608388709793        1.37631550335742       0.255287362143911     
   2.85767018499841        1.28736432107448       0.335140025217825     
   7.07318867980594        5.39085580255483       0.389065081649863     
   6.58068337388955        1.04896884327984        4.36819133394137     
   2.97428148528794        5.41876683932366       0.608389414699731     
   2.50259484038969        1.07670483659460        4.37409272927535     
   6.67043190564045        5.08363278228795        4.34595023620554     
   2.83562888758445        4.98469840161307        4.41298110663674     
  0.854392801955304        3.11528149823528        2.37821347876220     
   4.76173887343413        3.24130051272600        2.29458360927310     
  0.884693102981667        7.11915717641236        2.59107698966288     
   4.82911164647397        7.19718647639297        2.43714400525280     
  0.777523097900953        3.10383277219543        6.33503922919646     
   4.79763936218770        3.21272746938320        6.31899987272785     
  0.904600380785559        7.00720681573280        6.40218555468508     
   4.78800693673098        7.14652143421865        6.41076378228084     
   1.04706376008143        2.72112885991548       0.417395456056761     
  0.582434057822058        1.09974870032789        2.79813646277643     
   6.72462278565822        3.47151611319838        2.02392688292850     
   4.33600138400979        3.42450242116412       0.318135688803542     
   5.08102315882231        1.16411168321709        2.07986306064705     
   2.83449524892078        2.98754111948114        2.63408092099428     
  0.447119685790764        7.45760291041754       0.324991366457306     
   1.23417420603855        5.14221645085374        2.19164024976962     
   6.82267040277188        6.79367901760765        2.74356909895903     
   5.08610280514475        6.82804825600541       0.474592621557475     
   4.39926768044986        5.24145785149655        2.63520560675568     
   2.68573972349433        7.43475715484484        2.18659116694631     
  0.685937971590982        3.56608300446909        4.42298165199873     
  0.630714602209319       0.955263913577546        6.02409901917418     
   6.73688252736904        3.45176242982431        6.63635847511259     
   5.18514328554605        3.07473746458179        4.32455683825781     
   5.15501830824872        1.23212423373975        6.61187735407239     
   2.76324568547411        2.76524487202987        6.09391578190750     
   1.29813958004729        6.93186840804575        4.58862965203777     
   1.13075827774793        5.19832623087545        6.79628898984275     
   6.91124921734879        6.92636103866668        5.97944608331172     
   4.58452313046418        7.53919293795357        4.52270967120555     
   4.64333790737314        5.22704327922084        6.03698281276321     
   2.81345443413800        7.36060346588675        6.97013726633336     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.064680733754     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.740010124773728      -0.118669013028758        1.14993399121151     
  0.340476013013248       0.124304941339683       0.333384435317142     
 -0.430558331301581      -0.148177830025457       8.748110724396857E-002
  4.719561512218860E-002 -0.259059375164323      -0.339862534115549     
 -8.770589111593206E-002 -0.189881548792640      -0.836656582305521     
  0.647881257993025      -2.259242059164428E-002 -0.179009433634289     
 -0.110657000162076      -9.308131370943404E-002  0.187581379849724     
 -0.616319680632290      -0.112255731604644      -3.023624669151213E-002
 -0.320186517809368       0.329603401974516       0.309160645950957     
  0.465499765564766      -0.729602773735304       0.192390391724787     
 -0.933223177203426      -3.982745788195322E-002 -0.974815361078656     
 -0.252257213025138       0.458158093833951       0.230448384240002     
  0.740079405643904       3.741382862333874E-002  0.739129217939693     
 -0.723837935216101      -4.499107672151571E-002  0.215794747978941     
 -0.363339433904294        2.12155844870959        1.28802580532689     
  0.530444732844930       0.345664251851571       0.474065168824409     
 -0.456169428044274       0.297732679220207      -0.578743347620060     
 -0.312320192663180      -4.781293296297094E-002  0.245478378806989     
  0.378383401168767       0.301173067729386      -0.115767123958513     
  0.496110450520026      -0.154441541634624       5.034811809290179E-002
 -0.148939645201923      -0.146066456829336      -1.813537131642653E-002
 -0.132312138749779      -0.556353656516607       0.391267849734950     
  3.241371505339713E-002 -0.613697485058473       0.745788485512134     
 -0.730890601335205       0.737649887048182      -9.513980315766055E-002
  0.547755281307580       0.287336503625924      -1.558547447262426E-002
  0.308212359252835       0.128495645706595      -0.578331044206502     
  0.498190070699589       0.199652393414857       0.478906636203561     
   1.32682795381896       0.450322616283324      -0.136934033098948     
 -0.142115553767075      -0.307255303856305       2.891186536456908E-003
 -0.279004782799030       0.782116170928680      -0.417170059178335     
  0.826395623366707       0.149632579076550       5.890102222026610E-003
 -0.369168124315925      -0.111810903817098       0.440279277324382     
 -0.784292368500007      -0.857294666016618      -0.671373911230684     
  7.779350774621907E-002  0.363823878125807      -0.503023754846053     
  0.673223453986381       -1.01385491448432      -0.424026407669194     
  2.410642186429252E-003 -0.669546202321668       3.335340816973317E-002
 -0.497734330697103      -0.485265909889254      -7.726421191174426E-002
 -0.289225658184246       0.178919176131123      -0.657995169611512     
 -0.339493784900070      -0.475660715944412      -0.141906061453175     
 -0.357795848593264      -0.128521907010412      -0.821075346388550     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1044251376927        12.7091413732252        19.3683605916721     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.80546150202841       -2.73856671078643        14.2710232584661     
**************************************************
     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
--------------------------------------------------
  2.263690391418529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93746368161684       2.675099305435473E-002  0.154236583648096     
  4.992361212792473E-002   7.98397457133029       8.455487233913708E-002
 -4.223658170398468E-002 -4.600291206565935E-002   8.12967624609674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95314809493156        1.52493698870691       0.816218374191530     
   3.12663680287591        1.53127619161653       0.595205110562272     
   6.94936527693459        5.51726260468144       0.634258101584509     
   6.61943393405521        1.24319069918290        4.66242446539759     
   3.02803880463372        5.67317282382851       0.432185735798436     
   2.70734146096923        1.26199715739168        4.54443884920950     
   6.72257055901939        5.35668036816582        4.66781217146207     
   2.82080163777842        5.27827747622921        4.67598947488387     
  0.955974058998814        3.46670648381389        2.58742536070765     
   4.84216877093777        3.51393496852842        2.74318404747579     
  0.980997741203143        7.41774463705341        2.52174609840458     
   4.91418249868932        7.40976738983038        2.72168979894479     
  0.905089950850836        3.45495085720288        6.57531903004821     
   4.92789163427147        3.38170907649220        6.76799188972898     
  0.834776922584800        7.40030134490530        6.62499087441517     
   4.91241693523817        7.39892467109122        6.77588229111183     
   1.30272683930391        2.84633550650410       0.635120543079533     
  0.642650036652036        1.41943785482891        2.88946613569239     
   6.86759648226834        3.77362180946690        2.31021692187195     
   4.53011974030482        3.65628196450567       0.559292759233831     
   5.11415171457667        1.46795863019898        2.33520918746693     
   2.89232259131577        3.30295060938834        3.16214929593447     
  0.596698974367176        7.71629172040813       0.471800962868734     
   1.06656858746610        5.50742000888714        2.03486958894108     
   6.96303098630010        7.28728254694631        3.10589371742734     
   5.28746182847703        7.13303228584388       0.719023204229971     
   4.75251042641603        5.53171284527662        3.19173032638943     
   3.00833026752092        7.60680237487533        2.21379167612418     
  0.647360685477689        3.89702910080184        4.52140330648877     
  0.739083648085684        1.40318193509769        6.15449738609391     
   6.90646575782584        3.62139671673944        7.16836395463877     
   5.28206984767657        3.29926644466888        4.87837468830568     
   5.35426728178781        1.26647150497064        7.03267242271053     
   2.98375201522381        3.19455987389423        6.33217326938974     
   1.36392302369007        7.09717351610110        4.62453856931954     
   1.13999154918779        5.30971771244015        7.07514937734172     
   6.90425174893906        7.11854053175004        6.30517967238070     
   4.53721894476300        7.81750268223513        4.63236812208589     
   4.64765808879669        5.48051934900307        6.52340475119196     
   2.97553310274411        7.69854639468840        7.03444778326114     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.841847761767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.528715508208910       0.842878011227375      -0.883721566252308     
 -6.158700113099071E-002  6.225788632223313E-002 -0.810586371914359     
   1.05106253489769      -0.482175190190212      -5.413614186261564E-002
   1.06812452895433       0.255501064362236       0.660394782344036     
 -0.320424231778374      -0.435666405423695       0.269626165854718     
  -1.11490609880312       0.737319784095358       0.910766098022551     
  0.196761434225741      -1.223976335638326E-003  0.358731900499570     
  0.306311393556765      -0.282486838967277       0.629870234587280     
 -0.422569688090842      -9.394491306183345E-002 -0.609229729482447     
  0.616873211885611      -0.181014477481059      -0.549076336377577     
 -0.301396155134446       1.983311943922658E-002  0.332131350579584     
  0.460196090051160       0.496307157803422      -0.424015562577271     
  0.315559722899452       -1.76014207201664       0.508814532186214     
 -0.129625161045876       0.157354062704773       5.837485405171181E-002
   1.18185444734234       0.395655575191837       3.459742139971658E-002
  0.557168598608764       0.143855958720980      -0.280944899178622     
 -0.589388933401099       0.793762578297986       0.524324673495773     
  0.161315993252908      -0.398540607292038       0.175049139922256     
 -9.511336820674512E-002 -0.402537353286255       0.415177443630819     
 -9.450646942267267E-002  0.263352527352555       0.156475308181241     
 -0.307456370433976      -0.221823886804755       0.565967346611745     
  0.154865021485853      -6.631186878667404E-002 -0.595174216272537     
 -5.505529965629960E-002 -0.352866235768476      -0.333796640251317     
  0.521928063666055      -0.237075408230488       0.267815141208437     
 -0.762276385038324      -1.198191859423386E-002 -0.202891743831194     
 -0.512259517634184      -1.542956393611399E-002  0.558082859037593     
 -0.256853231345591      -0.509310655794408      -0.637749411161551     
 -0.696333576818662       6.292358931284221E-002  4.368402985654228E-002
  0.226620475649676      -4.558404929836413E-002 -0.324400683885341     
 -0.361195480856914       0.648571512264118      -0.339643547275974     
 -0.195420081293868       0.175005415088807       0.108116877515102     
  0.371118242941143      -0.485149132836880      -0.742050234575327     
 -0.547768860323531       0.544039539251466      -8.870748468954268E-002
 -0.684641210820669      -0.176241894449918      -0.183732898834672     
 -2.913305677609477E-002  8.115208637942478E-002  0.428034598065271     
  0.186721303806154       0.686900873318326      -0.257016595058030     
 -0.897852790814303      -8.803468130308806E-002  2.182622349341758E-003
  0.846956671406629      -0.238516200204411       0.129993861862044     
 -0.189787778112914       0.267723682750010      -0.139534458163331     
 -0.138915367394806      -0.230114091871483       0.310403037789778     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.6793042658683       -20.1597164344475       -39.3167331721705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.79273739956634       -12.7128881537753       -3.84589877375936     
**************************************************
     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
--------------------------------------------------
  2.263690391418529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93792122923643       2.763970708445254E-002  0.160752115632775     
  4.987982428447404E-002   7.98195144236606       9.056819052087534E-002
 -4.223062342579278E-002 -4.599642247447865E-002   8.12852939967273     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95684344015091        1.53671994593540       0.814651025430076     
   3.12118139007878        1.53052208357300       0.605580037129119     
   6.94971666646541        5.51725574736744       0.651880308044564     
   6.62076459155828        1.23975974637098        4.67604938996035     
   3.02931656443468        5.67173606358660       0.436028615436421     
   2.70269881028326        1.26557486034764        4.54631109438654     
   6.71120404705226        5.36057995614104        4.67725007269325     
   2.82202056689939        5.28825696162552        4.67861412346824     
  0.956686109341361        3.48511156148648        2.58865572231512     
   4.84626572275370        3.51798469518722        2.73952315574733     
  0.990531485294613        7.41786205378275        2.52732818792001     
   4.91690691209154        7.40566786919501        2.73371682476485     
  0.903853176326739        3.45754459856573        6.58327599479377     
   4.92315483147216        3.39248282895489        6.78096803865696     
  0.830049230165965        7.39860692829298        6.62093215634323     
   4.90521941442486        7.41064652140121        6.78056390811040     
   1.30762796988617        2.83200534648194       0.658585464956716     
  0.618083017366097        1.39369234959395        2.88743878768681     
   6.87011302695149        3.77128440096820        2.32570732373124     
   4.54045040094837        3.64799963147171       0.559535119924453     
   5.12845015224271        1.48604222748671        2.34171247466139     
   2.91975921779789        3.30085511069123        3.14900086546658     
  0.608795077371111        7.69567560212606       0.484545163727025     
   1.07171780400321        5.51986457001963        2.07914905844694     
   6.98083040137413        7.27938948928442        3.12097136912064     
   5.30122494611688        7.12857331108100       0.733700083298410     
   4.75617672793499        5.49843636303827        3.15078934188857     
   3.01908627641077        7.58599683125924        2.19352060418925     
  0.609158565105766        3.85358589848640        4.52001398194617     
  0.735192086277282        1.38578134350384        6.13171710188327     
   6.91381766162687        3.63082007551602        7.17292970655498     
   5.29678750557357        3.31530629475028        4.86426989490854     
   5.35924445854891        1.24505784625232        7.03516926741086     
   3.00115515129306        3.19946958039827        6.31982646465568     
   1.36799591687938        7.13050794538438        4.65990406635923     
   1.13865148695158        5.32942585315470        7.11518231485476     
   6.91024545991294        7.10744189486896        6.31764665347979     
   4.56889315997729        7.82886887925246        4.65344203892179     
   4.68447080948478        5.52686655823202        6.55839860088388     
   2.98005990900675        7.68974789874428        7.07192114121510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.812785999711     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.537262405292738       0.664885802596237      -0.726155714007170     
  0.109070296346731      -1.364533320333712E-002 -0.767741857359670     
   1.03450308245143      -0.375769172590830      -5.934293357021762E-002
   1.12936412132391       0.419071325667738       0.488789609561179     
 -0.235187765461393      -0.321505990189221       0.421043383356132     
  -1.02738520946210       0.803816395265580       0.855836319057018     
  0.239318936646778      -0.111703600305494       0.309421071544709     
  0.322611230670055      -0.405341987122968       0.480291524760434     
 -0.461744217659836      -0.429793977662317      -0.477605903098134     
  0.812151726392578      -0.345570189434819      -0.510646233922617     
 -0.478035117538072       0.102560257727240       0.308152523166309     
  0.658521514177983       0.512062219576531      -0.636368786770883     
  0.322725162188947       -1.61743905075810       0.398614848845034     
  0.159371531974451       7.994294033371156E-002 -0.286891224772243     
   1.21552244461982       0.385809863667637       0.354413258701067     
  0.821238610272721       0.137515607755270      -5.348512289277031E-002
 -0.657116952724368       0.936566791329838       0.345706507818474     
  0.408881469053054      -0.211282345207148       0.141030612681617     
 -0.190254985989506      -0.353481898164839       0.281818568141565     
 -0.147372809888518       0.278959651314934       0.202532571085123     
 -0.382655514832685      -6.144905525481036E-002  0.551701702501302     
 -0.102886982735645      -2.126251458807682E-002 -0.437666170283743     
 -0.170494861273500      -0.154508637514104      -0.456851771110387     
  0.587418408203759      -0.370805333156607       0.236245019750146     
 -0.845724304268842      -7.605116129351844E-002 -0.185610008805710     
 -0.576968812131816       0.133617248669355       0.570531964281984     
 -0.391692670044286      -0.422059212271533      -0.323162094790477     
 -0.834489709167611       0.155122074311886       0.271010572255707     
  0.556033959294547       0.183310251456981      -0.243103368943604     
 -0.280694617138869       0.700369225498488      -0.103192178320258     
 -0.309804267901585       8.003180058297238E-002  0.156531862128863     
  0.234172636477316      -0.445963966001152      -0.397910672155344     
 -0.514557399264906       0.813475695978976      -6.795781269115009E-002
 -0.870807348581650      -7.010557248953149E-002 -0.163265202671631     
  0.183465287723411      -0.241657317667142       0.246087015048108     
  0.185331615158233       0.438225858833071      -0.511506566929390     
 -0.888246347568530      -7.707616984128253E-003  1.495850106367881E-002
  0.519721124202191      -0.389251661533794      -2.594740347797250E-003
 -0.480206009597349      -0.249729413033680      -0.375896239491778     
 -0.194922097204803      -0.142393877654108       0.142969159314593     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2070221465476       -16.6872361149825       -39.0363757126146     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.15137503096641       -14.1180801585017       -3.41045597617754     
**************************************************
     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
--------------------------------------------------
  2.263690391418529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93871421427245       2.924098515986545E-002  0.167867226696030     
  4.983577924943715E-002   7.97980805604357       9.648434227953015E-002
 -4.221975603624181E-002 -4.598458601552748E-002   8.12643764993568     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96157428691951        1.55027300837049       0.811463517956185     
   3.11647504594036        1.52958438851546       0.614348133959853     
   6.95199185731818        5.51835321926168       0.670457152662709     
   6.62422206992624        1.23786054721533        4.69072815475896     
   3.03030373244427        5.67000036843108       0.440395671393265     
   2.69654235192839        1.27023626082166        4.54932391476916     
   6.70100274275823        5.36588834176548        4.68798880480847     
   2.82428798786454        5.29856571098579        4.68084006910936     
  0.955625721876836        3.50340090914521        2.58789402838890     
   4.85465054876867        3.52094155706153        2.73309744373246     
  0.999095138291720        7.41750647945571        2.53228817332967     
   4.92254603128108        7.40406028798936        2.74304201791170     
  0.904794420067533        3.45485592909216        6.59229801215096     
   4.91950774212693        3.40296280907953        6.79251483770920     
  0.829989257943240        7.39740985941116        6.61690236160861     
   4.90239102943384        7.42242574960717        6.78585461991305     
   1.30184795828091        2.83048531958205       0.684910617967095     
  0.599204746017159        1.36646600905019        2.88570232725048     
   6.86880725234078        3.76188246457392        2.34597488903421     
   4.55001279821225        3.64301714598486       0.563398271042230     
   5.14066218606787        1.50415468025551        2.35896167449775     
   2.94998229645208        3.29850921012576        3.12959445757150     
  0.616894042519785        7.67609558812357       0.494073379185628     
   1.08797249195854        5.52637774587461        2.12360295895407     
   6.98523594602457        7.26992449053249        3.13372205023443     
   5.30940902667369        7.12918942825437       0.755953262219914     
   4.75267466615094        5.45878697049801        3.10476249998417     
   3.01667044885268        7.56659675172432        2.17675690481733     
  0.577584858634799        3.81293967680356        4.51935798940975     
  0.726538378505983        1.37628341542399        6.10579680303281     
   6.91458740709849        3.64004314883581        7.18320229747633     
   5.31488115370466        3.32112016568452        4.84429853926041     
   5.35636256607204        1.23641872711116        7.03553720079817     
   3.00388218820944        3.20417081376265        6.30702646422840     
   1.37459173357552        7.15892526701505        4.69533575101371     
   1.13819657870537        5.35784240274022        7.14783417607530     
   6.90670651896302        7.09811826936950        6.32908296006586     
   4.60862173779839        7.83559562528296        4.67275483817853     
   4.71332447108988        5.56829543352866        6.58752861026037     
   2.98347557052699        7.67853793174323        7.11144099859918     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.770169296280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.441210695487664       0.513500143886525      -0.494619893837484     
  0.242831690052513      -5.018520109574619E-002 -0.641475350188793     
  0.948588053126325      -0.272125309651183      -1.131903392983334E-002
   1.13736601410915       0.582651015063844       0.261796336059773     
 -0.108359990085314      -0.226064264646823       0.617886152776360     
 -0.841238484511625       0.888900965902684       0.728305882009338     
  0.229421177544024      -0.267619386202140       0.190684322451674     
  0.383399602893927      -0.569861420585329       0.261942097063501     
 -0.471423535507060      -0.748569452926475      -0.281777780334599     
  0.948056994703793      -0.570769454850949      -0.440856302281537     
 -0.684254424960620       0.142157545528360       0.295510011107129     
  0.693818674275091       0.506355687150224      -0.765808185549944     
  0.257388637675313       -1.35134190072086       0.296542645976773     
  0.363512474671737      -2.025397568658431E-003 -0.617789570993093     
   1.12383659878187       0.367530235901048       0.677836976463963     
  0.960968908488257       0.201392371980301       0.129697209709968     
 -0.636628314584550       0.993345553418386       0.153482521245772     
  0.636962803977646      -8.827002508717005E-003  9.061759553849799E-002
 -0.172481619342565      -0.212492810092617       6.990245525509681E-002
 -0.209805875331827       0.262491087511861       0.190023806012660     
 -0.410851075995170       0.143698969649741       0.394453050343884     
 -0.450067765444329      -6.085714794437767E-002 -0.235973000575055     
 -0.280550798991236       4.336556997189649E-002 -0.537111932216364     
  0.556606789134070      -0.468789971600262       0.200684983950141     
 -0.760165398468361      -0.165010501021767      -0.170822692125788     
 -0.565994464899612       0.228280593680776       0.521573320777111     
 -0.456217346121187      -0.263883912444200       3.169936890139278E-002
 -0.774718058107499       0.291366285376210       0.491460375227440     
  0.798304341052641       0.382167577115063      -0.231332656264773     
 -0.178927276699845       0.586673160423319       0.172890962877575     
 -0.302279583990490       7.383611644305492E-003  0.165308590953039     
  6.966778969616479E-002 -0.358248245829954       1.300324676643816E-002
 -0.480221665095730        1.01406658625587      -2.019963079296732E-002
 -0.918246140690147       1.569457721247679E-002 -0.114856570562199     
  0.320852354355912      -0.498702576178836       2.682602631772303E-002
  0.122793251891399       0.166681861271875      -0.770803247854461     
 -0.713569324945693       0.103170678038396       7.967410521449275E-002
  0.104965361233843      -0.528866217695521      -0.124364910579468     
 -0.710906278923970      -0.821769021112721      -0.565403155256402     
 -0.212636334954066      -1.065794284242737E-002 -5.200024187331041E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.7319065535565       -10.8510361120099       -40.7211710977181     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.62346113033578       -15.0298628339418       -3.36670636111275     
**************************************************
     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
--------------------------------------------------
  2.263690391418529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93860364606734       3.006580137715763E-002  0.173960663559126     
  4.979863252035421E-002   7.97778689478242       0.101212944927779     
 -4.220221558716650E-002 -4.596548144541489E-002   8.12306147301758     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96746384846546        1.56407304870912       0.805933353314389     
   3.11275134810145        1.52839289883459       0.621147657289268     
   6.95546786663705        5.51850384806003       0.688902654716317     
   6.62945350239662        1.23613121600005        4.70463192366344     
   3.03140588414516        5.66746173531839       0.443931309662342     
   2.68813555848834        1.27595177525221        4.55258679539272     
   6.69117632371071        5.37067606200538        4.69720529620868     
   2.82604285853813        5.30808566198972        4.68194085503236     
  0.953584257948112        3.51755073978633        2.58490948757433     
   4.86643475640840        3.52048622400322        2.72248315841342     
   1.00347705824393        7.41707784419147        2.53704834849996     
   4.93022483318967        7.40407712988635        2.74719953388562     
  0.907903955882104        3.44630655525976        6.60215661897644     
   4.91781527486003        3.41329033841527        6.80062108410322     
  0.834756324631574        7.39769161594759        6.61323832560387     
   4.90371771486567        7.43437648888014        6.79024351379045     
   1.28715545780622        2.84031119734584       0.710218260560310     
  0.588892950072072        1.34018801644359        2.88441750730971     
   6.86636468284034        3.74929524831748        2.36345659140886     
   4.55609996712854        3.64275643976268       0.568018122734032     
   5.14604881306609        1.52116891843051        2.38100097071774     
   2.97697202285505        3.29781932609675        3.10636730938287     
  0.620034025172876        7.65846623344232       0.495328912050641     
   1.11250135853103        5.52890720705494        2.16994968896511     
   6.97711204518874        7.25730126061403        3.14260612605603     
   5.31392132334588        7.13331572694495       0.783729991818557     
   4.73933687461211        5.41611170073914        3.06062790084471     
   3.00320538319890        7.55065231318035        2.16726225115166     
  0.554066852398258        3.77812318421357        4.51845182114936     
  0.714207366155540        1.37551007267380        6.08123411232002     
   6.90875402500580        3.64541997139823        7.19338923407196     
   5.33322666841753        3.32035784682526        4.82138068347362     
   5.34575915199121        1.24500787310536        7.03598074727397     
   2.99083795493259        3.21071699600990        6.29331827837878     
   1.38482828162641        7.17953497167230        4.72485652861622     
   1.13875377148661        5.38678922466329        7.16793882850420     
   6.89100623484904        7.08928074885089        6.33757510688209     
   4.65211059446998        7.83518609176871        4.68782102118217     
   4.73025956122332        5.59749956438915        6.60324171869097     
   2.98600679720158        7.66448568252319        7.14858802516482     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.744710865161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.326780536742393       0.376407959931681      -0.280662178339333     
  0.287854439190980      -4.919285753678008E-002 -0.491506595019016     
  0.860271120318879      -0.151210036104919       1.250588962552704E-003
   1.11133373209900       0.732605939122064       4.868671129315163E-002
 -1.643216137063193E-002 -0.158959745796938       0.815331838317978     
 -0.613466199351207       0.952414062441573       0.570885753682609     
  0.232485424264268      -0.428183112226201       0.102980619132262     
  0.405656487151345      -0.729486008700916       5.057165556370730E-002
 -0.444192388977088      -0.955870181980058      -1.485300887615309E-002
  0.939932745326008      -0.825100015197114      -0.322101768613597     
 -0.840350135655157       0.112384308860625       0.274585009631920     
  0.591461337705108       0.430827996080067      -0.751781291114787     
  0.138245173793388       -1.03207658468641       0.177043328859434     
  0.419786844659408      -8.379664374256353E-002 -0.893335510735272     
  0.909165700625375       0.310796179175384       0.955975409823147     
  0.979309586497835       0.238430655085787       0.246147750353988     
 -0.513591684113084       0.926142953371067      -0.103991379481955     
  0.770660945615030       0.127950232231504       4.887130837497110E-002
 -7.820435013251056E-002 -8.262860515434658E-002 -0.128404553180398     
 -0.247165853330330       0.218025492255005       0.175227205040234     
 -0.397847187222443       0.182946745801328       0.189849555317611     
 -0.790360827925024      -0.162111908579108      -6.379429519923174E-002
 -0.380962249556944       0.229026485058655      -0.528249563273640     
  0.464363840077810      -0.464392882604403       0.123545332795375     
 -0.607144554350343      -0.227271221357555      -0.177919918022091     
 -0.505395227275563       0.264693858785342       0.336417183008991     
 -0.419258643536570       0.182035381724914       0.273715511881183     
 -0.519181353810948       0.432495603089192       0.651850852592204     
  0.926404046521247       0.544298131964420      -0.215168159662261     
 -6.803245172476081E-002  0.460978339792769       0.420479967218096     
 -0.184057937817580      -2.466220877178139E-002  0.172461988087059     
 -9.770431680861820E-002 -0.256194894736188       0.351429887876777     
 -0.452730580481883        1.06150309928295       3.794810664761433E-002
 -0.802835498562723       6.285189868490255E-002 -4.054569303780349E-002
  0.372506700278816      -0.656518697523590      -0.164796290491491     
  3.692210076982597E-002 -0.138145679133603      -0.956186280969251     
 -0.426850169054876       0.238147146793873       0.158826474444207     
 -0.355637857253285      -0.581926279258091      -0.179584655242925     
 -0.859757064800948       -1.26491336453051      -0.655783223883828     
 -0.157061065189299       0.157388292475909      -0.220220118815313     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2519940717162       -6.54585512314310       -39.8710248531284     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.21200026269944       -15.0489089997582       -3.94104143182601     
**************************************************
     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
--------------------------------------------------
  2.263690391418529E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93771830146319       3.109868248012130E-002  0.179957478358961     
  4.977054962724012E-002   7.97543820853149       0.103784481616388     
 -4.217965209374411E-002 -4.594090591485699E-002   8.11871846302185     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97488791844144        1.57952164169394       0.799770493176406     
   3.10982781209434        1.52655971095729       0.626673642690371     
   6.95939948819571        5.51859690812430       0.705496543458410     
   6.63643862628867        1.23589292845027        4.71755255815880     
   3.03294045574256        5.66544322400481       0.447297701026805     
   2.67900913728283        1.28334734242886        4.55653165420290     
   6.68149304040370        5.37476880404149        4.70494957391891     
   2.82859383089081        5.31516170787222        4.68154989697079     
  0.949686729586399        3.52725881495963        2.58079423620881     
   4.88288321898229        3.51525232530424        2.70798332326195     
   1.00404352066840        7.41536223830833        2.54052015853874     
   4.94101528312207        7.40604983617554        2.74648135616264     
  0.912851235586753        3.43227231240242        6.61317571315661     
   4.91562659171541        3.42364917827870        6.80344731857882     
  0.842329015705974        7.39974127151678        6.61031911478428     
   4.90785067209860        7.44576897297463        6.79400916051208     
   1.26249933559142        2.86068870994377       0.729475214182583     
  0.589437373216932        1.31745198696596        2.88408934119895     
   6.86168534921524        3.73615509720712        2.37613027016556     
   4.56061089954439        3.64525810434043       0.575690750680164     
   5.14833809121610        1.53872723799120        2.40135809532157     
   2.99362105891075        3.29710794715696        3.07932042848521     
  0.617553807594361        7.64417275111863       0.489226880133764     
   1.14290291475394        5.52704205389544        2.21554483591918     
   6.95992788534077        7.23944843342289        3.14513928552124     
   5.31342217619279        7.13827174250372       0.815010832217752     
   4.71946700825320        5.37986633879430        3.02051223019234     
   2.98243110118341        7.54050527344361        2.16465104035010     
  0.541637445058009        3.75052990175503        4.51610238145752     
  0.701573331431417        1.38408830981601        6.06034736500869     
   6.89903295079654        3.64861000517755        7.20591579727387     
   5.34846052609324        3.31549703651641        4.80073249136064     
   5.32880399472138        1.27126373393692        7.03736336765563     
   2.96302651004809        3.22015654603059        6.28191878485585     
   1.40049279700839        7.18695069734532        4.74793487400685     
   1.13913184090918        5.41140071388982        7.17160188603762     
   6.86767248847861        7.08704908921806        6.34492071222164     
   4.69073969728865        7.82792214824699        4.69776305559494     
   4.73250650123672        5.60797092043029        6.60653883931138     
   2.99023922880688        7.64987017287821        7.18112925572794     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.782102811048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.204556312456116       0.257049363177204      -0.137356759204504     
  0.263368332286781      -7.290738934506745E-003 -0.333128039485690     
  0.784996437738553      -2.869518088254607E-002 -1.413881528125824E-002
   1.04110710184617       0.828351152785281      -0.126126163370725     
  3.031379194858157E-002 -0.136128041546644       0.979247235397260     
 -0.401120593589868       0.980042895014487       0.387401802466113     
  0.257409531052766      -0.549153912200416       6.968918467015592E-002
  0.386062103803031      -0.851899003460630      -0.128401641747813     
 -0.376730856604107       -1.06186488743722       0.265646296143122     
  0.700137688828617      -0.968373104304401      -0.156552913372801     
 -0.911461290088501       2.206283275367493E-002  0.261545766844196     
  0.373954705281447       0.338038779643461      -0.612097398351735     
 -3.563727439640775E-002 -0.682374464528653       6.145684714663578E-002
  0.374195063772683      -0.141099870030297       -1.01757177833146     
  0.676071974855422       0.219032562968356        1.14759413228749     
  0.890773066511271       0.175003154635316       0.287020163898438     
 -0.306165998933289       0.759414547042397      -0.385604052239128     
  0.788747709031742       0.253802589962842       2.861121856122336E-002
  9.330346715192717E-002  3.871015078309918E-002 -0.273923464163563     
 -0.268064922566571       0.165175966550095       0.137984183647145     
 -0.353981700330235       9.821815321072476E-002 -1.202679481282065E-002
 -0.990815054315389      -0.302309155657418       7.024240579870508E-002
 -0.452357567547304       0.378514371163420      -0.477648788668584     
  0.315677853179691      -0.422533831238461       1.873749925416921E-002
 -0.363199302430967      -0.236555452540131      -0.180285447785488     
 -0.420034061756472       0.270170755936351       9.804243831264399E-002
 -0.306689329645499       0.612684978289199       0.447161667396108     
 -0.174990673594090       0.575556219682493       0.727420957314551     
  0.940592211087399       0.676941487491672      -0.197934811397706     
  4.059895037174575E-002  0.303465162997353       0.632703186861696     
  2.953384722555920E-002 -3.274174672223412E-002  0.145068404245960     
 -0.252566629696063      -0.150982184003410       0.541250491266022     
 -0.446921991160934       0.900006307883219       8.323124491273441E-002
 -0.577187353647647       5.693159046979308E-002  4.126865613932486E-002
  0.337321980671385      -0.673866676846912      -0.287521058929977     
 -4.057932800052411E-002 -0.422012878039917       -1.04014757032844     
 -0.132805105335498       0.337800520467134       0.223237861067275     
 -0.749525260790418      -0.561591347696962      -0.282905730546412     
 -0.896351204150876       -1.39803931911776      -0.655677498355811     
 -7.230269615898888E-002  0.350864910749671      -0.348658573608369     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.2960350481482       -4.47242258977287       -38.5612861463342     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.476891360978897       -15.1532362335498       -4.69204631430201     
**************************************************
     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
--------------------------------------------------
  2.274758546593175E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91044876430970       7.872352811103368E-002  0.305080774452103     
  4.988095870965407E-002   7.90984818304252       2.203074491553846E-003
 -4.138377662362131E-002 -4.507406045081259E-002   7.96552874824734     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06142076684501        1.86022387761025       0.640199662975700     
   3.06432340974967        1.62792116340263       0.615727023532294     
   7.16015883391602        5.64374910250970       0.842003514129797     
   6.80963820962492        1.37217757540663        4.80988976957443     
   3.05366184736775        5.59512484307203       0.615779385635062     
   2.65194447105308        1.44240492593507        4.60393638580032     
   6.60486422380681        5.34557487177680        4.71279491675666     
   2.81593161901126        5.26310801250211        4.47193190563703     
  0.877990105973683        3.46922483261746        2.49016098432822     
   4.93587080915953        3.46962554474230        2.62813202070182     
  0.922179161914361        7.40901628323534        2.58849176433815     
   4.90577673576938        7.47864916180556        2.63447260035296     
  0.905862307663395        3.59457794846597        6.38879956971424     
   4.75639309888428        3.42075086846647        6.57841838055675     
  0.909243455146458        7.40368278120595        6.52978273840242     
   4.80026708582954        7.37949227453351        6.52474296954682     
   1.16194275347619        3.02720202997053       0.617601402283468     
  0.590651508563228        1.45978087339933        2.76938839163498     
   6.82034510603222        3.85010291254327        2.30498023629529     
   4.53891572381543        3.57914281213078       0.630465634078369     
   5.07477000190026        1.53960452892236        2.23970077667944     
   2.90233338492314        3.22047566789940        2.97353931622027     
  0.672832736604942        7.65869611207996       0.537210371622325     
   1.17529323040097        5.37658527406556        2.33238294543680     
   6.86425574144403        7.20113377135297        3.12582696648776     
   5.06809964778348        6.87126697564007       0.668223410213379     
   4.44576485937292        5.39933532534612        2.94146485087803     
   2.96535563419292        7.68398611176284        2.30352289486449     
  0.721003989919646        3.62912185957276        4.34031807932233     
  0.639069424329480        1.59011747416882        6.22279847431273     
   6.95897354725115        3.95345485105337        6.92182415509194     
   5.08532273512538        3.19325479284886        4.64875773197612     
   5.26150926323603        1.45623243766597        6.97668215410947     
   2.81431460289818        3.26221069600025        6.21753829828252     
   1.32967809648970        7.16289161513912        4.52039753563053     
   1.26493211537151        5.38686045662547        6.93255959626273     
   6.79257267640233        7.14344995418904        6.35752683384126     
   4.47489496472985       3.640520692396833E-002   4.62495676679967     
   4.53336629960416        5.44303064011204        6.15898430243604     
   3.00583201219362        7.70702469548060        6.95535886067556     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.675493549483     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.636319684050593      -0.648111983973481       0.406600819599961     
  0.191502888493498      -0.516344292390106       0.384851388363380     
 -0.655467802358222       0.575605011020200       -1.01440694578805     
 -0.838419300184776      -0.193586774539013      -0.144292775342461     
  0.344328597748409       0.128513992748330       0.148018917979703     
  9.345190071324046E-002  0.137428757145799      -0.554683308372259     
  0.319968781962416      -2.120919286099517E-002  0.305197859739772     
 -0.723167178868840      -7.170495602173359E-002  0.454348455479206     
  0.936452888103304       -1.20406531383700      -4.956993270247116E-002
  -1.74577374730965      -0.474064759085169      -5.747847441079135E-002
  0.672974578270526       0.183976587502674      -0.763322647040137     
 -0.448144852743642      -4.670011065193365E-003 -1.128636708179189E-003
  0.439129501325231       -1.12010994487049       0.659378377185901     
   1.04727248163631       0.158855656086291       0.509054309987382     
  0.481289518714823      -0.157740417401142      -0.270735333362486     
   1.28870929413438       0.475767119362452        1.21141637025552     
  0.103272667303812       0.831949495960359      -8.529477263114608E-002
 -7.393416003858510E-003 -7.947885801970113E-002  0.312816359965097     
  0.132129354223662      -0.223367545346127       0.572746754766395     
 -0.127042980970061       0.848922239910869      -0.650778565059104     
  0.625000204106260       0.182747804086864       9.993111572257042E-002
  0.136002473770718      -0.231093328299107      -0.754630252165519     
 -0.324792823602793      -7.990320015643237E-002  3.505333063123522E-002
  4.665893311617861E-002   1.08092820327964      -0.624956326786676     
 -0.790206709059982      -0.259231092616868      -6.843997588445620E-003
  0.592007685033206       0.342919352843280       8.223648731487844E-002
   1.47519223747831       9.546231969721738E-002 -0.253492283693900     
 -0.221975480672354      -9.771311119836364E-003 -0.215643324885604     
  -1.02427105894943       0.737029732862473       0.778373290807239     
 -0.375931545781644      -0.680615480635248      -0.204488504647727     
 -0.797677691431055      -0.124877699696480       0.234412586971862     
  0.974467979523622      -3.801199234208632E-002  1.412254160557857E-002
 -0.298099544773557       0.274282071984142      -0.326471148100772     
 -0.540006799722872      -0.303523755892039       3.081446693859564E-002
 -0.382824932377593       0.406802537715264       0.682115845487527     
 -0.187203521027577       0.694505589284111      -0.180780487435048     
 -0.315732342399306      -3.719092318866097E-002 -0.407597258501927     
  0.965019726630589      -0.658893161818189      -0.364680807124455     
  0.235560027712651      -0.106702682298394       0.183986643397773     
 -0.653290271942478       6.766584837269358E-002 -0.186245230794584     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.6335959133338        17.7020906761332        19.4695727444727     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.35868902916737      -0.810836736589920       -21.8442824530265     
**************************************************
     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
--------------------------------------------------
  2.274758546593175E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91132555411799       8.119052912166969E-002  0.304695494550446     
  4.991910404014952E-002   7.90945582994042      -5.669556516195488E-003
 -4.135545636778263E-002 -4.504321481448010E-002   7.96007767948460     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06094553034957        1.86325439330508       0.629664373783272     
   3.06850594739774        1.63399061973022       0.610556951379382     
   7.16655504530270        5.66005711722444       0.838019692717358     
   6.80710301660786        1.37446121312931        4.80730211990633     
   3.05788401916764        5.59560265639527       0.620133945650038     
   2.65944512880681        1.43876975748003        4.60207736839731     
   6.60748778427670        5.34479083436462        4.70423423869099     
   2.80766118356444        5.26506305409423        4.46251086461498     
  0.873869786683571        3.47370486399976        2.48135149008418     
   4.94029740138616        3.47054113823462        2.62507351781998     
  0.911348013612886        7.40487184625474        2.56810960211195     
   4.91412046663540        7.47644842906271        2.62900508296155     
  0.907898074002162        3.59273698884024        6.38118123263893     
   4.77092265122877        3.41975236967754        6.57111833697444     
  0.901595993946298        7.41912148439630        6.51240401609600     
   4.80194971689612        7.37357755313216        6.51616870839080     
   1.10831537328833        3.02445822192172       0.603296106036098     
  0.631221980131354        1.47851855059269        2.75860092335067     
   6.83517351663060        3.87484850023884        2.29679720465594     
   4.54848098656789        3.57811938573343       0.620047328534407     
   5.05198415955803        1.52791465502985        2.24720079488925     
   2.89655370996670        3.23681881038296        2.97595825992344     
  0.661704757401442        7.67960348065661       0.524905551612487     
   1.16377200783356        5.38723708359847        2.36128223697778     
   6.83485739798662        7.21620008616778        3.10847103820755     
   5.07787147674736        6.86158572243945       0.663623278050109     
   4.44706910048436        5.39033565945651        2.94292739221502     
   2.98432333100400        7.67415866209969        2.29026286722578     
  0.706016213157440        3.61586913000996        4.33408651913820     
  0.644664687039369        1.59584252664349        6.18817803948337     
   6.98707538799959        3.97761527580803        6.89892826687975     
   5.09046980993240        3.18965189171466        4.64573924135151     
   5.25576171243976        1.46170122156102        6.96072667932146     
   2.80556180467567        3.29195363692940        6.22515720619694     
   1.31816162746483        7.17116472511812        4.53239932272593     
   1.23901401071898        5.40874491048930        6.91617078303011     
   6.80733954200071        7.13544768635335        6.38460598779537     
   4.50130479592869       6.972732321301130E-002   4.59645007975628     
   4.52115036582551        5.43963137469030        6.14514799041007     
   3.00447474946276        7.73700182073426        6.93021427908686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.591491148472     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.782946223078696      -0.643653186089061       0.507767304346826     
  5.051518841926343E-002 -0.482958817415845       0.506683870864327     
 -0.659547225435111       0.490437811591357       -1.11841243269337     
 -0.747150424099639      -0.151056683343886      -0.326071447177991     
  0.330610274990600       0.153098553295231       4.284342892110350E-002
  4.262431467806695E-002  0.271350189231982      -0.629713923962383     
  0.337359487682145      -3.731422275071889E-002  0.298107226683612     
 -0.757003048653990      -9.170308674233285E-002  0.516796283658564     
  0.923845399389468       -1.24886800717187       0.116362318386899     
  -1.65619585938863      -0.496218692449555      -3.577528676300844E-002
  0.802699909557661       0.434927548604840      -0.425058829146251     
 -0.670264377966976       6.186769371570023E-003 -4.831744973921737E-002
  0.531706170574756      -0.834093168748187       0.624227963780183     
  0.830094242178650       0.215731822375212       0.452312592976969     
  0.586323809376648      -0.284838233678071      -0.181354185205257     
   1.31985338983432       0.562388336291441        1.08549533671212     
  0.576253849859518       0.908228015663670      -0.131149277435601     
 -0.205479043355584      -0.245671428236273       0.364172678143553     
  2.540918942684139E-002 -0.371811998832642       0.666053354125501     
 -0.171904591127748       0.852058262886746      -0.696646344368801     
  0.750415593195199       0.367649757129991      -6.354755723223854E-002
 -1.699090359578498E-002 -0.236780423802520      -0.877589757163631     
 -0.233141328881394      -0.119786910267898      -0.152663801360017     
  9.776980359038920E-002  0.920356715463510      -0.806772278361793     
 -0.635145952700615      -0.288177394929720       3.753908994769505E-002
  0.437645118064602       0.358999761157236       0.198651443957956     
   1.48339639733797       0.249987961036322      -0.289526244931153     
 -0.155687816408083      -3.784300944174375E-002 -0.262893368171015     
 -0.981348790042368       0.814708432450800       0.750968496066466     
 -0.421398742773978      -0.778029676818103      -2.566692737873133E-003
  -1.22028867685823      -0.234000538998357       0.251054973085596     
  0.973640502189399      -2.532319627388988E-002  0.137234184018207     
 -0.225635276637128       0.269873553938243      -0.299833455724600     
 -0.368887017056029      -0.453301116943844      -1.549530461734819E-002
 -0.412925362252723       0.447042561641937       0.527108098424426     
  8.015459795256846E-002  0.594551603448957      -5.437813601447340E-002
 -0.496801350911945       2.642470196205335E-002 -0.544380673096372     
  0.945772448014314      -0.832469937348591      -0.162479105046918     
  0.340509962604798      -2.301856508878736E-002  0.217613678318138     
 -0.657221717225556      -3.894717355805585E-002 -0.168899404041009     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.9079380925113        18.7797508054927        17.9321613242368     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.78578021312127      -0.376822243771403       -22.2306367514246     
**************************************************
     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
--------------------------------------------------
  2.274758546593175E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91414557312302       8.241424023130482E-002  0.303308721514061     
  4.994992520152203E-002   7.90947117760197      -1.162427434574711E-002
 -4.133227811294517E-002 -4.501796970288136E-002   7.95561634051970     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06067769856807        1.86339044842021       0.619550529659117     
   3.07421108154185        1.63829476120406       0.606575341130036     
   7.17369310479299        5.67568223213669       0.831901957675933     
   6.80429365706595        1.37554404423662        4.80456923437793     
   3.06349190115219        5.59505456486088       0.625443257713584     
   2.66709788564975        1.43521309284191        4.60014576295940     
   6.61188905101997        5.34238251584980        4.69673594621882     
   2.79936374632660        5.26602489134862        4.45519741144740     
  0.873287160238879        3.47336286735026        2.47395243226510     
   4.93881038355277        3.46862470471643        2.62216702200003     
  0.902922774008504        7.40422973741128        2.54805534471339     
   4.92121157478476        7.47220687977990        2.62361595926465     
  0.911622145298712        3.58829882541694        6.37744608615505     
   4.78983700564619        3.41884597866517        6.56793459010116     
  0.896029558565128        7.43360668214355        6.49700213396837     
   4.81094553904457        7.37053463637848        6.51355206105769     
   1.06519958870747        3.03610903392696       0.586626558007675     
  0.671160808117670        1.49576295216860        2.75296305032739     
   6.85152063281889        3.89484829669355        2.30149731050276     
   4.55884948070750        3.58931025443623       0.601284418273837     
   5.04131010587879        1.51864351886760        2.25513407784161     
   2.89166610953137        3.25055646758640        2.96565896434509     
  0.645076975880489        7.70001694601019       0.515146660120974     
   1.15454030616060        5.40931065779692        2.38103065596351     
   6.80384864264130        7.22525970242071        3.09138908248607     
   5.09414100290734        6.85669397286994       0.662660093763312     
   4.46917030174749        5.38831842907486        2.94413167590437     
   2.99850524713933        7.66567813709390        2.27561590509821     
  0.676613398748587        3.61636273382563        4.33910274856209     
  0.645743476551338        1.59158159956016        6.15577409856509     
   6.99959550952866        3.99712044640866        6.87979492533239     
   5.10971699969847        3.18521745142664        4.64334386465770     
   5.24629688383404        1.46905486700127        6.93848419316812     
   2.79542131354405        3.31378693198402        6.23383777597805     
   1.30045281737949        7.18622474388657        4.55366504326891     
   1.21564952631248        5.44176210444985        6.89909168998711     
   6.81921247687943        7.12849327125255        6.40516770752491     
   4.54188321556041       9.010843512291618E-002   4.56830244620266     
   4.51493927329395        5.43362318080135        6.13498544433681     
   2.98897977042777        7.76765033425321        6.90477357780099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.688131364535     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.885718690952042      -0.605084416063294       0.589181817325773     
 -6.036331281713030E-002 -0.458879923898223       0.569644757330050     
 -0.680535840747484       0.335924393607141       -1.13689102946786     
 -0.672998493540079      -0.118786462827327      -0.513559086688857     
  0.319452927316583       0.194121342685078      -5.811424848274561E-002
  8.861812059447698E-002  0.283242151892103      -0.682321568580875     
  0.346343452458950      -5.875008190847247E-002  0.233942578847826     
 -0.686693925918957      -5.707705925517968E-002  0.499155734808458     
  0.784710350297802       -1.05026873931876       0.321385641048032     
  -1.36742593507641      -0.414037880051360      -5.920077892221848E-002
  0.796221368400303       0.653782994365185      -9.188329066199040E-002
 -0.810885154381489       3.730696927296891E-002 -9.370996601440502E-002
  0.343149129470268      -0.481348153621951       0.624299930271895     
  0.622029170981169       0.333249287188264       0.287570316491085     
  0.623539036999427      -0.368619205450883      -3.947000923173213E-002
   1.12729679722929       0.586260313178119       0.948155130686566     
  0.934174398963735       0.904214331019184      -0.156172919392386     
 -0.337650948507696      -0.420412502921682       0.363292430859741     
 -0.163389992096935      -0.521216155797703       0.671954180075490     
 -0.204867569956416       0.743345653835288      -0.568386872381726     
  0.781170192725548       0.517500329451203      -0.253453966259994     
 -7.761510002486448E-002 -0.233274012440347      -0.840574443881224     
 -0.142110345330544      -0.111082479919104      -0.354852364188190     
  0.168378589735974       0.612560833779144      -0.908756319166386     
 -0.226062658701788      -0.272631927393033       5.631548722916033E-002
  0.222912795446309       0.392266500937871       0.245468205676603     
   1.25295410018067       0.304305809621930      -0.208190454028120     
 -0.142422519607655      -5.542813244469880E-002 -0.260323045024809     
 -0.760205629426739       0.817190610940870       0.522862656995595     
 -0.429955250292878      -0.761010083633118       0.211933117922779     
  -1.33255957562711      -0.373032441695998       0.296227416007203     
  0.841497970232439      -1.496565083231592E-004  0.236240655957637     
 -0.143757662972578       0.239097324532083      -0.183083243045109     
 -0.138938747804507      -0.561137230147935      -8.721846619822939E-002
 -0.342196831473317       0.411475049207237       0.261492461027783     
  0.313244007968639       0.332933245192164       2.328472535734337E-002
 -0.608116980656423       0.124301755203536      -0.587228732696143     
  0.699326245066198      -0.877940264470423       3.890819650108530E-002
  0.356090190328464       7.014579870628002E-002  0.235378523344768     
 -0.399092204896619      -0.133329041323695      -0.155797401726326     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.0417817617450        18.9791059789421        14.5715576801341     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.88542020126705      -0.222633733572766       -21.5194565785122     
**************************************************
     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
--------------------------------------------------
  2.274758546593175E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10183646361732       0.304919585157112      -3.974503016917130E-002
  4.931936719439056E-002   7.96053374442427       0.173008096275055     
 -4.103354514814870E-002 -4.469259805225310E-002   7.89811636800044     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25873737891435        1.96452876932859       0.523353582359138     
   3.30614817910069        1.88362085080812       0.460310834363470     
   7.34976386009347        5.96626725401136       0.517297831820212     
   6.78189703771952        1.57491848996175        4.54204700876937     
   3.22189608350543        5.92222120194307       0.626434784764544     
   2.63816522132386        1.48403032983736        4.47458714180180     
   6.80650586225413        5.57622035985180        4.45032772017292     
   2.80311013899669        5.42439143558557        4.31167315539042     
  0.982005611770810        3.54841224076232        2.53934553478581     
   5.05077274318865        3.78609193415424        2.45056573190647     
  0.953478509380807        7.54031817460707        2.59116731262492     
   5.15698584512398        7.78391957070818        2.59735695920534     
   1.05565484640654        3.58366128486312        6.44714589402705     
   4.97585886782929        3.76252474239926        6.39976984312379     
   1.07620719602555        7.51757161842044        6.58563538609126     
   5.05624410973016        7.69485596711822        6.50584205104516     
   1.22755700421831        3.24724951369840       0.421854704534383     
  0.649714429325497        1.48576699574922        2.80069838600083     
   7.17915362966584        4.30230584212069        2.24365081477754     
   4.65625636806428        4.05059721135155       0.640119634132293     
   5.29333574787395        1.76352046907582        2.22566094752549     
   2.85337927362648        3.31380039977531        2.76984763204883     
  0.699991751044732        7.74759360925425       0.672408544275460     
   1.29539818065772        5.65801787324860        2.25500815365512     
   7.08900288474971        7.27369211259453        2.74316673325611     
   5.30017923481382        7.49123723988828       0.560507575252956     
   4.64872309014677        5.80675310735741        2.84815036139755     
   3.10732327263618        8.03549511713305        2.31737569396474     
  0.682174506908092        3.92858157732141        4.56848008013155     
  0.550015111366834        1.41721286014037        6.16441099480985     
   6.83879913740831        4.39130554875212        6.62349226261600     
   5.44985574194022        3.53540329463256        4.36304690802671     
   5.58603837490018        1.91076205237015        6.70256437800807     
   3.10490341392666        3.26928184075523        6.04842005804831     
   1.33443135440051        7.32430984697119        4.51686839117727     
   1.32416101876504        5.59761812361553        6.87961183593953     
   6.96603796261619        7.40048408813996        6.11898511362956     
   4.82849805697530       0.178361542497899        4.44550335537650     
   4.48526322056547        5.58425422603756        6.15869358084475     
   3.07217687421421        8.00766006574335        6.86291524001514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.948530259760     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.955607905357502E-002  0.373691007028504      -0.335338771674839     
 -4.766452713844702E-002 -0.399229425386379       0.535235473508911     
 -0.264568070125988       6.099826644970954E-002 -0.216699339580376     
  0.684953681206897       0.187978239090595      -0.359538072497304     
 -4.299898893161960E-002  0.597360197161019      -0.490399801576872     
  0.615483588351361      -0.403429097650337      -0.773566625569539     
 -6.058708036791182E-002  0.285961494316953       0.500247036227215     
  0.348132339535362       1.787542687133387E-002   1.35412007033922     
 -0.764930751179957       0.339742815211622      -0.466057154324150     
  0.298146767363037      -0.272638439170787        1.31112790724041     
  0.655410369471293       0.206886977453477       0.454650257156391     
  -1.30358102582017      -0.714745126987847      -0.328523965458658     
 -0.872389175944382       0.171469242760190      -2.387713711419742E-002
  0.683423495454079       0.461038494982667       3.056012945300505E-002
 -0.849913600043950      -0.398805392694883      -0.393058861320095     
 -0.255222741112084      -0.390714943221167       0.260986014982699     
 -0.143018696597990      -0.337770173531228       0.562282182442634     
 -0.586424857861858       0.398449312642589      -0.105054232661653     
 -1.671428337930373E-003  -1.00006084608990      -0.497329705723281     
 -0.177210466164969      -0.418805819967538      -0.822382650561675     
  0.785636577655098       0.594462620794099      -0.760579017319648     
  0.378693432871822       9.335240419894723E-002  0.232276653442855     
 -0.295996233110167       0.327975454368250      -0.287737070604190     
  0.725415026712341      -0.447066785712110      -0.102993810644834     
 -0.889154458723026        1.15366064427573       0.141009049325646     
  0.217105104817720      -0.265016576747165      -0.249252924167136     
  0.193150224494117      -0.542334781005013      -0.213952261390904     
  0.341300656349870      -8.719442950720897E-002 -0.104731615258717     
  0.849192772423053      -0.319654749041916      -0.155555977152742     
  0.353529716814920       0.814104906682616      -4.890288963254347E-002
  0.864514483015912      -0.727618388343803       0.585212621998977     
 -0.346753265749751       0.105835208594622      -0.364277506908192     
 -0.613324229799090      -7.345176282306394E-002  0.351990037391764     
 -0.699718681500600      -0.483470250708316       0.258419600579419     
  0.252374838480848      -0.108729314612340       0.357778851308933     
  0.136529868392024       0.199335050211536      -5.249263561387624E-002
  0.284173635443082       0.131716616221198       0.472261301645258     
 -0.527529172630439       2.273726366173789E-002 -3.607564267294933E-002
 -0.189696529684004       0.544723906626291      -0.174932576804655     
  0.297893918844445       0.257319208929377      -2.567054639169434E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.6243134042935        4.93827366348721        8.88653838115629     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.36482268571264       -10.2039340708819        5.65302276399569     
**************************************************
     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
--------------------------------------------------
  2.274758546593175E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10274731829396       0.304759916508834      -3.387205277325930E-002
  4.932703738369065E-002   7.96250957901927       0.173936960076676     
 -4.106999536873000E-002 -4.473229862043624E-002   7.90513228833382     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25367047955580        1.96122581611769       0.524271954337221     
   3.31668436696162        1.88346773212782       0.466286673565202     
   7.35264558254819        5.96745967365428       0.516524819373139     
   6.77857521769498        1.56504311524242        4.54756987937004     
   3.22138076171762        5.92603919532637       0.622409492271916     
   2.64660762283807        1.48084596431100        4.48030617043315     
   6.81495849265585        5.58425593605496        4.46318756900422     
   2.79623583097215        5.42304610357911        4.31372905466923     
  0.981433916332409        3.55524634794271        2.53160978730578     
   5.05673517661850        3.78582826117468        2.45731945140646     
  0.961772879262382        7.54388457333960        2.61247634175114     
   5.15157982097895        7.79891039478691        2.58521458782830     
   1.06260786956172        3.59261735210419        6.45823715083447     
   4.98652765440910        3.77246019382455        6.41322507917730     
   1.06846586234459        7.50380435101060        6.60188445313798     
   5.06216983957747        7.68012958212111        6.52761136162519     
   1.21868310855213        3.23344704246085       0.396425303699037     
  0.599354517978631        1.45775441494919        2.82118887537013     
   7.18305041862610        4.31217092081618        2.24178040446869     
   4.68104712585829        4.02652091135971       0.622209563909512     
   5.33263895068315        1.78055285491123        2.24233419122198     
   2.84110126597131        3.28504779568585        2.79077668067629     
  0.733771019149240        7.73772800611028       0.682748228745675     
   1.32379695698060        5.66906191723564        2.25533605989599     
   7.08625341454470        7.28195321415398        2.79579145023386     
   5.34707680915344        7.48380489000459       0.574768110584687     
   4.63427007386026        5.78182289720754        2.82673918465514     
   3.10275671690233        8.02274689537312        2.31996653134219     
  0.668240717437144        3.92581539906397        4.61286642990292     
  0.523160996575326        1.43091833275397        6.16025139817447     
   6.83653827669211        4.39684533794912        6.64169040220110     
   5.46497776994123        3.55965181026772        4.36656198473104     
   5.55583360038551        1.90451387942950        6.69892723555847     
   3.10592682573298        3.26146210541727        6.05327885126978     
   1.33647762663476        7.33455444014545        4.52185767965545     
   1.31860891871934        5.59189521865963        6.89359199428866     
   6.93641371970636        7.37565841573064        6.10917657209019     
   4.84454788008769       0.190081642644287        4.43256806423415     
   4.45729098616147        5.58893828476655        6.15449210242678     
   3.01090722193570       8.094134155958130E-002   6.70581274175438     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.969160725232     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.782451817681905E-002  0.366245254029638      -0.358688879089682     
 -0.130220254401577      -0.290873027270249       0.366818755602207     
 -0.231800323335789       1.416143422834504E-002 -1.660946542211220E-002
  0.725694800302607       0.338654683941314      -0.437178546136466     
  6.111635935583951E-002  0.502613714382823      -0.375695416996707     
  0.521037864816701      -0.379094771505288      -0.596467306237113     
 -0.180074243847763       0.145162377654021       0.358562473166928     
  0.480907297310124      -5.459432528684210E-002   1.28428341861323     
 -0.891493608675998       0.179992787347344      -0.278931357133737     
  0.318361798069293      -0.155386359014399        1.14424823671815     
  0.436360355516949       0.153423484132870       0.179763004106452     
  -1.04114187347212      -0.958553013419190       5.692403172631590E-002
 -0.920104221955646      -5.014672665605814E-002 -0.143751363484395     
  0.420370643870574       0.296654431047731      -0.125789906728337     
 -0.789794694056536       0.150137002460380      -0.532882270377417     
 -0.512733466568260      -0.115437151939463      -0.188184675147873     
 -3.142070939374331E-002 -0.337041962781763       0.927441003225432     
 -0.342278106480880       0.721560280610488      -0.256360774085726     
  0.123333687988071      -0.964349394872370      -0.504748922356380     
 -0.346561532770194      -0.256670615781296      -0.584311306179357     
  0.568498862643661       0.582717938125809      -0.873925300699736     
  0.426711928064216       0.147813219062597       8.041790924642261E-002
 -0.509571690183726       0.409593909702543      -0.335111885324066     
  0.596749831805898      -0.620472325152464      -4.110040293396990E-002
 -0.819178780244131        1.14465505310400      -0.188835953613893     
  1.922026973332953E-002 -0.169393074298149      -0.301800355588096     
  0.124139373631464      -0.468770908523436      -0.194761133656414     
  0.492347806360499       5.107058759409338E-002 -0.143366982043939     
  0.953370555293817      -0.214205496686986      -0.601796879744024     
  0.448406464306859       0.482903205085994       0.117250848693012     
  0.801948373397339      -0.706021031054138       0.636704104728388     
 -0.422065470601566      -2.725064908015137E-003 -0.237214785066677     
 -0.444631291193666      -5.826554556260652E-002  0.502695332491286     
 -0.640644333162586      -0.378368706248340       0.287604744421059     
  0.293227642116029      -0.250895502929824       0.577594534506694     
  0.158842040675679       0.135022677924718      -5.328649285253119E-002
  0.529287895772989       0.219768122071790       0.724269801043318     
 -0.774165062080902      -0.170475940657535       0.171705271827798     
 -8.266637543586552E-002  0.557558590742590      -1.616540486912535E-002
  0.576633167821264       1.222919087914586E-002 -8.182285735302074E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1263707801486        5.13936341840188        7.94460057409013     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.58030049083878       -10.8963691886716        5.42415837870116     
**************************************************
     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
--------------------------------------------------
  2.281875146387562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94361979216712       0.283359204822793       9.842303085420240E-002
  5.007074886119209E-002   7.98436613813117       5.651684005718006E-002
 -4.120542965780507E-002 -4.487980988850902E-002   7.93120061305026     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66600775136204        2.01311755490783       0.458879685732040     
   3.73137821237560        1.82179517000602       0.474961076549587     
   7.71397546377090        6.06568129232235       0.312568123070133     
   7.35432844465555        1.61270606447898        4.32709769984446     
   3.71560320171820        5.95520305406356       0.352902620318234     
   3.20853134840671        1.62665365169985        4.28295602102458     
   7.43536315643831        5.62061278288187        4.38514742155090     
   3.47906924446002        5.44138458913463        4.46720704440333     
   1.55917702541612        3.63289566524768        2.31574858829953     
   5.54166376979544        3.84685213859235        2.33954551146065     
   1.53962690528459        7.58916782150397        2.42905938273707     
   5.57022431000832        7.83403199561058        2.46505450034911     
   1.62792400475788        3.56789698481078        6.27412951578629     
   5.44876122367394        3.71120844154253        6.36990178783466     
   1.58599890541807        7.66080210465681        6.28278325663695     
   5.50626458022789        7.85958572853666        6.41680387401097     
   1.81681858412632        3.30540989624600       0.375270887829791     
   1.14699061049774        1.46314539248543        2.58971204832731     
   7.60382386225713        4.17865285217609        2.09201331297831     
   5.03854778555722        3.97269062788752       0.419124194506983     
   5.87972169206698        1.78856820722947        2.14256282901819     
   3.56090615513136        3.36497004865427        2.71636912234682     
   1.26665996731977        7.80421305784152       0.333986525694800     
   1.90372210753127        5.58890513275030        2.14953240117751     
   7.50881335130834        7.48768138289532        2.78686019282915     
   5.81412581052559        7.52724878926688       0.374408786102993     
   5.28639474719104        5.84110697084235        2.70188750999823     
   3.57979138488142        8.05936116245031        2.17068737859858     
   1.46526348841937        3.96582581876652        4.33712605412141     
   1.16273889532028        1.47472470881932        5.86594519982316     
   7.65857487697633        4.13679227018533        6.60070527903098     
   5.93046550566923        3.78497603534854        4.33725458134314     
   5.94214679568720        1.89698681040816        6.74124996577238     
   3.53309782841729        3.28419167861060        5.91142603598649     
   1.99680955726071        7.39296660083350        4.43579207987875     
   2.04392050268020        5.69540493822487        6.52006836762262     
   7.47069158631622        7.42213970048727        6.10463167363300     
   5.23315377308071       0.470792341277377        4.45868564633053     
   5.15968223592895        5.68883004592494        6.13305505679681     
   3.56884581483162        8.04754051246190        6.81840163046252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.205260783900     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.260600335132901       0.345444461371701      -0.256729143528876     
  0.145376950709489       0.177697131429381      -4.276519246715391E-002
  0.338424231205834      -0.340783206997570       0.225433682678578     
 -0.739794992552755       0.416498634574731       0.539789701759452     
 -0.355595152843879       0.500178690988881       0.557852190100915     
  0.256301342996330      -0.830997350293143      -0.138755085755747     
 -0.236309676206884       0.309756191908988       0.155657252110416     
 -4.828922504080270E-002  0.265186249614793       -1.04890296352915     
  0.603918654569200       0.213152944244189       0.143911575087049     
  4.872288439602469E-002 -3.249780628334816E-002  0.786182236263384     
  0.812967171731923       -1.22653781098252      -0.483568582358101     
 -0.370193107106696      -0.775077134135905       0.118015761586248     
 -0.751763668918694       0.214486315984760       0.612093273523876     
   1.15754543429865       0.880398650285654      -0.195081068986233     
  0.230607779904374       -1.48764882781096       0.617892435530142     
  0.297089407474976      -0.242827736925303      -0.561001829396128     
  0.152610266101444      -0.427102546880774      -0.591612615666534     
  0.182900231116812        1.02354392556784       6.592803001211284E-003
 -0.302983214424017      -0.114584210758958      -0.236847790897420     
  0.597113895307473       5.373521243438446E-002  0.209044275311620     
  7.688739639812073E-002  0.298138680178450      -0.483290953958741     
 -0.601256093542144       4.077281351064323E-002 -0.440568151841360     
 -0.354882400229860      -3.938039264002854E-002  8.167876384593735E-002
 -3.401368086932744E-002   1.53054835769977      -0.399830062657909     
 -5.024498802582835E-002  0.193178969082213       7.904867883576508E-003
  4.146556930299305E-002 -0.208340061636977       0.212091970080830     
 -0.153498431419444       0.301482163990768      -0.143501698814063     
  0.162439661609062      -6.425431677443029E-002 -0.275556562764686     
 -0.414605360904148      -0.492786178661458      -0.291873887213021     
  7.176646156513691E-002  0.902365888792074       0.396117337182435     
 -0.435897160143551       0.399701974560299       0.469552004633838     
 -0.107699805351276      -0.965989648369777      -0.232402267484089     
 -0.325272662367298      -5.906381852471963E-002 -5.976921523593907E-002
 -0.207797765692789       0.175267120599077       0.686701285850188     
 -8.185814317965251E-002 -4.228254596701290E-002 -0.609274024027590     
 -0.452424833433617       0.124035349794553       0.555615121582523     
 -0.165174668701206       9.562467119268393E-002 -0.192915749833342     
  0.260981655151472      -0.932041881459527       0.303052186552892     
  0.136350863065840      -0.288157440614074       0.312702413988815     
  0.351082262734171       0.117933595379328      -0.318062786209150     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2592752040449        14.1941913590191        9.46701720540482     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.88136163957266        3.04756977267064       -4.90701922795006     
**************************************************
     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
--------------------------------------------------
  2.281875146387562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93790895464365       0.278734881460930       0.108452542154833     
  5.005254798589575E-002   7.98133747894175       5.634187532959986E-002
 -4.123623771402821E-002 -4.491336516794417E-002   7.93713053239407     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65081071112321        2.01528308938617       0.471518274258125     
   3.73499243399909        1.79731291447847       0.489510617879147     
   7.72492132494357        6.05672060247415       0.323315936430539     
   7.33852894752087        1.60117824247826        4.33968279862572     
   3.71621437171567        5.96113572074155       0.353945844776867     
   3.21306168481378        1.62253899011422        4.29016577992366     
   7.43806392685016        5.61293845267641        4.39919529841257     
   3.46316120666560        5.43725272043126        4.47204953786705     
   1.56270325239447        3.61630813101754        2.31241038381326     
   5.55249695830760        3.84168170031556        2.36600158550451     
   1.52217353548678        7.59134736346595        2.42813155548688     
   5.57764615508286        7.83174177007229        2.47428733026891     
   1.60692818058213        3.57023771336696        6.28350968856464     
   5.47587975462525        3.70202996190399        6.37537049214267     
   1.57462511643890        7.66165263269807        6.29691750979921     
   5.50911863979994        7.84746430953287        6.43080624744972     
   1.83001973386293        3.31688183385173       0.371511809242676     
   1.14604572172625        1.49067081985665        2.58285019413964     
   7.59396288961124        4.15824288412005        2.13198479608451     
   5.03583109829947        3.99056453723703       0.404526217801832     
   5.86736181490117        1.76015802312454        2.15673097381228     
   3.55799953028910        3.35531532183861        2.69137549154984     
   1.27041103420406        7.81527704585913       0.312803029060859     
   1.89447815630827        5.60377698975589        2.17646978867385     
   7.48193261663857        7.46761756199122        2.79512702011547     
   5.78965826891934        7.51427310355833       0.382473451611246     
   5.25801930771238        5.86385972127067        2.70362696767415     
   3.57203544998262        8.05458899935884        2.14653811017584     
   1.48757122380984        3.90547834261964        4.32496892127730     
   1.17510414943473        1.46314679583469        5.86779916444468     
   7.65746494331498        4.11357959286065        6.59007303613025     
   5.96953644039375        3.76660637178265        4.36780473451096     
   5.93696842440934        1.88835853033360        6.75753147598438     
   3.53518249129321        3.27655103418995        5.90678524061092     
   1.99581195107165        7.41340866875493        4.42111174608776     
   2.00520084569629        5.67297899046155        6.55893015348443     
   7.45867183340255        7.43597831169713        6.10396177963026     
   5.23830550994313       0.476955573638096        4.47185091035817     
   5.15616389574361        5.67398747027453        6.14562571228087     
   3.54855672962815        8.03365721421695        6.84353469756793     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.213130145596     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.321422294843423       0.298424023698054      -0.227448905423795     
  0.143427710880731       0.534603682171538      -0.164687511185295     
  0.189749529957039      -0.318088373914267       0.255935990091385     
 -0.467019623139034       0.511020411500122       0.563341678458343     
 -0.293098744077867       0.298145680377845       0.718454170879988     
  0.139143078413988      -0.693711740325040      -0.161006987209013     
 -0.153363233987929       0.246510893888362       5.546479152706962E-002
  3.488599480527086E-002  0.235464653313907       -1.00055324289338     
  0.678575113692370       0.342610843121228       0.173593143087610     
 -0.222679953097497       2.319163338959956E-002  0.373531615853344     
  0.963232733075455       -1.02147770803316      -0.467136195213170     
 -0.798470897681214      -0.967667665312445       5.404597320862985E-002
 -2.191031187414632E-002 -5.263412694689833E-002  0.433901610589747     
  0.632344650979368       0.984084495409912      -3.648385633322913E-002
  0.380401679737881       -1.55993456629562       0.276175767696560     
  4.219948722700851E-002 -0.191672494918712      -0.592057011455552     
 -9.346089923966898E-002 -0.402868118594594      -0.490314866911011     
  0.121668056252355       0.641761791627874      -6.688447287315412E-002
 -0.362421207643681       2.147077018690313E-002 -0.457985603867118     
  0.783194036017908      -0.148601742354727       0.305588385344681     
  0.204278216600081       0.328332511297250      -0.546662350151207     
 -0.340727544704740       9.736118787807883E-002 -0.302410943027639     
 -0.568943203731830      -9.117575561336283E-002  0.325857157921452     
 -0.153373218606062        1.24123913551701      -0.443180585064327     
  0.277027133271514       0.218045343453165      -2.728992296853094E-002
  0.303045766243655      -0.223061421070407       0.159341408510977     
 -6.832486973769078E-002  0.224026030505189       9.166063265374023E-002
  0.181613613301791      -8.857311133399297E-002 -9.117160009436494E-002
 -0.602577223860754      -0.157470120093048      -0.178369298732252     
 -5.561023358164715E-002   1.12534291944694       0.443652930999298     
 -0.606610295954172       0.504793755838720       0.661010107673115     
 -0.297109645561755      -0.894833414538458      -0.244609884893586     
 -0.251555567558641      -8.443856141075824E-002 -3.057259536148763E-002
 -0.245081628880559       0.290086882099103       0.722274344185337     
 -0.122419006903123      -0.256986370623326      -0.138788157282307     
 -0.490691678200675       0.263403066607153       0.232549382468168     
 -5.560709269208980E-004 -6.006538647013953E-002 -9.673619014580205E-002
  0.170622242643884       -1.00999569192110       0.327443717959496     
  0.163652495952873      -0.204009977125425       0.132906672392428     
  0.486154425112518      -4.412154726410147E-003 -0.541980513403187     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4228062183831        16.2190790401893        8.14337606709522     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.45932972298350        3.16885750755526       -4.09541969080635     
**************************************************
     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
--------------------------------------------------
  2.281875146387562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93327867159163       0.272853078260356       0.118191995616381     
  5.004279097367512E-002   7.97979045422292       5.634167499962437E-002
 -4.127046994976854E-002 -4.495064996863535E-002   7.94371953610918     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63697021547510        2.01824003706171       0.483136027483084     
   3.73888654646803        1.77405870505070       0.503296739822827     
   7.73745127839957        6.04673440208062       0.335267488394301     
   7.32275783228110        1.58962232751482        4.35367674696507     
   3.71735728533367        5.96710324121082       0.356285582088279     
   3.21792472818989        1.61753619135428        4.29698259898297     
   7.44134824729463        5.60608490908638        4.41433052898331     
   3.44678139117328        5.43497951912574        4.47550782189723     
   1.56895965993297        3.60185634721179        2.31100098785637     
   5.56285479816673        3.83512211601516        2.39336688395805     
   1.50945885875224        7.59067728213479        2.42451446298314     
   5.58369885275843        7.82579312654955        2.48573471956039     
   1.58624632233074        3.57233529695097        6.29478555773004     
   5.50683302366513        3.69478194082941        6.38114815564411     
   1.56501480408585        7.65822497218447        6.31385453305579     
   5.51285438065116        7.83341185570388        6.44301164524817     
   1.84283642668296        3.32204794874623       0.360877113805556     
   1.14390289051950        1.52998024963275        2.57590571975956     
   7.57955294120844        4.13984508851263        2.16469428896817     
   5.04480441613444        4.00603797480840       0.390184324663474     
   5.85756155138052        1.73726478004722        2.16259087790794     
   3.55020881293242        3.34541585938776        2.66207197771216     
   1.26812856545500        7.82614208888956       0.295020538537006     
   1.88188972774844        5.62985544412843        2.19626012564219     
   7.45810804869092        7.44937670684320        2.80240213809342     
   5.76862736245353        7.49925865814486       0.395262280981143     
   5.23033789346377        5.88409670555354        2.70617834871623     
   3.56828840943257        8.04860412169573        2.12120390760881     
   1.50348747246878        3.84225014975288        4.30783807058242     
   1.18694886132176        1.46320994586410        5.87558150018554     
   7.64732707487269        4.09903191561996        6.58975869580741     
   6.00628633515556        3.73578593436545        4.39689873143715     
   5.92963426779706        1.87493783168443        6.77515504453464     
   3.53152020562465        3.26952690928028        5.91469375441369     
   1.99491657430661        7.43109861444791        4.40306058023473     
   1.96052585536065        5.65507694748016        6.59977428537250     
   7.44916042279842        7.44990687691950        6.10174046559044     
   5.24771667082123       0.470168017304064        4.48869826910908     
   5.15729915373031        5.66036334108201        6.15892496512225     
   3.53188755583648        8.02016845577611        6.85682308593910     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.185682754978     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.355877313392179       0.282058968183979      -0.188194259906263     
  0.168601165693835       0.892661894615263      -0.351269103958746     
  2.899015717646967E-003 -0.321447420887498       0.310790927588569     
 -0.137250176572903       0.589168751422273       0.560396401760524     
 -0.170210127429801       5.374901878546966E-002  0.822334181487699     
  3.447233603486958E-002 -0.529809410029792      -0.122267985529525     
 -0.127766772693327       0.150692539496949      -4.682794033304366E-002
  0.132913048235189       0.174569836110877      -0.914099664125987     
  0.603341808177804       0.456226640393655       8.148073081940321E-002
 -0.427303492728617       4.285766989082793E-002 -9.152108739586249E-003
  0.992755431615770      -0.602267917484522      -0.427882597104686     
  -1.17972347192215       -1.06355713168020      -5.368368486260923E-002
  0.563308063586813      -0.313423221581187       0.240583535358189     
  8.543120830681303E-002   1.01401274070482       0.166826279393111     
  0.444510416163613       -1.35357877617734      -0.107551194074356     
 -0.159383454108255      -0.153387372754523      -0.523487844858334     
 -0.315290900693126      -0.331890028983615      -0.272827263414323     
  0.113955178627686       5.821376107100382E-002 -0.135838116730998     
 -0.333240175280467       0.162596846038821      -0.606038978619005     
  0.861121548227339      -0.275727888388693       0.306732762484271     
  0.279140770588919       0.342728166667532      -0.529287979095345     
 -1.828481762056886E-002  0.168909844968787      -0.128091133663094     
 -0.686992126934010      -0.136156571134867       0.542086223949906     
 -0.217831119432426       0.814643474719061      -0.468467562810368     
  0.594226722498295       0.221280036386231      -2.900619134109379E-002
  0.493081886729907      -0.211575605034394       1.253942268774755E-002
 -3.304488313256820E-002  6.504918880060645E-002  0.323124050705470     
  0.153436483626605      -0.128526560433764       0.120205917861834     
 -0.706188265069763       0.223028888379572       2.158052091842379E-002
 -0.136616302044262        1.09034972838100       0.465463853775706     
 -0.648589226595438       0.551666524811401       0.775599197566721     
 -0.445641583864829      -0.743060922792898      -0.168911868501007     
 -0.191962387562716      -6.713456804345748E-002 -3.300006018250413E-002
 -0.215897497966016       0.394689142637721       0.641658355275928     
 -0.156006514862259      -0.425175064067168       0.317196772860521     
 -0.467419045875802       0.357484053761827      -7.015127855269870E-002
  0.190525647526619      -0.195316182208824      -1.025349268496112E-002
  1.177957363795405E-002  -1.02447326754633       0.265822323092476     
  0.147157969465892      -0.115908538020311      -9.175452711457684E-002
  0.550007338013113      -0.128669146836476      -0.688965085204889     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6966475091274        16.3561381145085        7.41613210910617     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.77137976576188        2.91075082407009       -3.16019539893767     
**************************************************
     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
--------------------------------------------------
  2.281875146387562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92949533393691       0.265082032070856       0.129026676807637     
  5.004269508495886E-002   7.97928676609406       5.574450741377144E-002
 -4.130627087130271E-002 -4.498964333833728E-002   7.95061047968580     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62509338982867        2.02002181476000       0.495757272573340     
   3.74408256641412        1.75239828618110       0.516928548541346     
   7.75089062931259        6.03523346286342       0.348794422551471     
   7.30565116318148        1.57808553338988        4.37079949099222     
   3.71830501435804        5.97328439261815       0.360128520023912     
   3.22297724569082        1.61139005751987        4.30401208238119     
   7.44490386181076        5.59894225914330        4.43009100159256     
   3.43061212719252        5.43361797432696        4.47837401380556     
   1.57892067544830        3.58991119922294        2.31122118433503     
   5.57147571621185        3.82807382834169        2.42179622997935     
   1.50158823551026        7.58728670778776        2.41908070366804     
   5.58599221602959        7.81616548634422        2.49729253604531     
   1.56837812205940        3.57193526496468        6.30549607045164     
   5.53800906010897        3.69175939963836        6.38678094055702     
   1.55747782853734        7.65080755600020        6.33152551061550     
   5.51698186761179        7.81725640696251        6.45295557775998     
   1.85044165416380        3.31936927794903       0.344165660448599     
   1.14119937955830        1.57050857718452        2.56924301230747     
   7.56048502694341        4.12397917248934        2.18641978863596     
   5.06710524757515        4.01681170500187       0.380044751322098     
   5.85261276015672        1.72150327862735        2.15967073439494     
   3.54175665333799        3.33628321934063        2.63227577450310     
   1.25558671468915        7.83677301940193       0.285034599879365     
   1.86737844034704        5.66340982516369        2.21118564441183     
   7.44070698111861        7.43384764408812        2.80778450062748     
   5.75424390769400        7.48178457898344       0.408674749203152     
   5.20320200648434        5.89966261122100        2.71123593630624     
   3.57147210900571        8.03944429127656        2.09893477614710     
   1.51023978097515        3.78304102900961        4.28955214475535     
   1.19694220533003        1.47489586730753        5.88944668278924     
   7.63097574019591        4.09263410398390        6.60408345647316     
   6.03522242781713        3.69425621716418        4.42397505871387     
   5.91981904912752        1.85915740104771        6.79514299794095     
   3.52308005396297        3.26902543846561        5.93160244517404     
   1.99211929573725        7.44307855666765        4.38567327554603     
   1.90971944961899        5.64135476176021        6.63767561547511     
   7.44423851376523        7.46018630205404        6.09932614622834     
   5.25966021631139       0.445978653685348        4.50688004733089     
   5.15957353986922        5.64621902519172        6.17130811835286     
   3.52271395834437        8.00341660321409        6.85862987051204     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.136970238818     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.387315571833425       0.284122045097261      -0.186059990089023     
  0.195564603286536        1.18569186356562      -0.616096103317155     
 -0.217255875703771      -0.337903697552077       0.373810107817899     
  0.257575628688625       0.576167944625906       0.548266193521131     
 -2.351697481181771E-002 -0.189381927292884       0.840647057524036     
 -6.417218091888675E-002 -0.395730516371760      -8.827186597082691E-003
 -0.129353570845423       0.111414970974516      -0.123725142329340     
  0.217010203249454       0.150405537216163      -0.799835989107256     
  0.373065282722303       0.542789394960970      -0.119098200444193     
 -0.582143124502874       5.914590694348200E-002 -0.368897038135379     
  0.927792340470909      -8.729885262097105E-002 -0.367980028386059     
  -1.37341054139600       -1.03666418882196      -0.181595426982272     
  0.901183060761720      -0.521351818334755       9.202961729685383E-002
 -0.411170555613356       0.911480883407966       0.440670208439483     
  0.407173427883024      -0.939411567590836      -0.450570864140236     
 -0.270519138803303      -0.141198659782061      -0.375761334164262     
 -0.457694915873069      -0.232291358181971       8.722322491686059E-002
  0.139580204898765      -0.543771984656126      -0.167687133725477     
 -0.151593553656354       0.305938201961388      -0.649012195297126     
  0.847111325112866      -0.310291438657697       0.358858572912669     
  0.254936176041312       0.364363145319979      -0.394331397224295     
  0.262850512364263       0.211007851921929       7.411995818343009E-002
 -0.669199022313147      -0.185327723516833       0.712634850887545     
 -0.206112043465786       0.269525911134987      -0.495540425116834     
  0.772496119223236       0.195523833069495       1.138182279683646E-002
  0.597761447338852      -0.190768680661827      -0.173216967719078     
 -2.234811432060273E-002 -0.250350122552086       0.510660764253382     
  9.426544546096607E-002 -0.154212456721816       0.311451211720623     
 -0.730607356007985       0.600815827015164       0.201278529449696     
 -0.172521151955259       0.849959657422771       0.439991836397279     
 -0.545584732481361       0.553667622944790       0.774639025081574     
 -0.561550330811623      -0.502549537650489      -0.185316889338132     
 -0.158241386886273      -1.314409756312376E-002 -8.411139916096197E-002
 -0.169091270931393       0.440889904004076       0.468340305065832     
 -0.155307606151508      -0.524566856435223       0.640501183587904     
 -0.338714335180403       0.405400308369473      -0.304925462509076     
  0.272378096621324      -0.319758026987856       3.959261632854031E-002
 -0.202055770462183      -0.938964473957184       0.148750330522313     
  0.118076849313860      -2.556950808575571E-002 -0.318158978563535     
  0.600706786913987      -0.199059883548372      -0.699113631827337     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6755853022178        14.6065995772385        5.65863624171761     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.08474314169851        2.48921946037641       -2.93390461010293     
**************************************************
     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
--------------------------------------------------
  2.281875146387562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96810408231918       0.141160703098951       0.223127262973602     
  5.111843592517414E-002   8.06512974160790      -4.780403388086026E-002
 -4.170147419717415E-002 -4.542008782805180E-002   8.02667901937587     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.70437366831541        2.10263880515866       0.508264610676670     
   3.92284921130170        1.86794279484972       0.335330454521723     
   7.82835538599796        5.87171750013470       0.648303447019576     
   7.39570987909430        1.44294091996115        4.64082608120701     
   3.79680792890436        5.85186600608178       0.435673235230161     
   3.27660431273648        1.42001495296298        4.43977649331396     
   7.25554441065790        5.58675061170998        4.52515013064142     
   3.41875820292737        5.46865183184626        4.37131206994464     
   1.60525366666996        3.50931934886049        2.40877291651866     
   5.52218306979408        3.60224327606442        2.53869960599432     
   1.62524367171871        7.66209272804604        2.32551812341022     
   5.64034414978119        7.79597581489221        2.39968252826938     
   1.58280102351966        3.65596087823053        6.41248740421004     
   5.50586103309932        3.56697281355414        6.37828284260866     
   1.62315055496911        7.64162725913755        6.46073602474539     
   5.59033758783761        7.69110683009798        6.52907038627477     
   1.90544947507617        3.25348413382748       0.330469195947951     
   1.32836188915278        1.52275156656014        2.80418252552417     
   7.43238758683440        3.89873819250254        2.20489838963263     
   5.15864244910015        3.76349334340673       0.293327655481144     
   5.85091912985371        1.73274697833096        2.12341947313068     
   3.47845918714613        3.27557902984801        2.77556902025032     
   1.13342379611776        8.05799908223520       0.166679306969839     
   1.95400240503993        5.78495303142389        2.11772059789674     
   7.57109192596457        7.30487461685589        2.86348683531983     
   5.71611105125245        7.27614959833357       0.455456561912477     
   5.17894202763017        5.55015888968353        2.80813642782293     
   3.63263455625448        8.03616193942492        2.09348062202520     
   1.26406102793877        3.98686920400933        4.44747725924474     
   1.28166442006716        1.49747369118109        6.02061010217639     
   7.65591612712969        4.05741302391225        6.98797490832004     
   6.01409154093703        3.37804319564317        4.56377110650750     
   5.90976661972890        1.60418185324632        6.64182150270353     
   3.40305588547053        3.19970233688947        6.08440844531238     
   2.03733613931242        7.45485250599586        4.55375529770749     
   1.88327903769612        5.63154762680238        6.95477018157620     
   7.43865309542239        7.29055829930103        6.19719829042827     
   5.41906611573994        8.02236402946930        4.35650162192836     
   5.04633189288092        5.56883234372122        6.16483845086743     
   3.69824720534254        8.00967435802295        6.66383366959038     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.910488414833     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.127737077024834      -0.381897996611225      -0.290764685046280     
  -1.54188790397207       -1.22408616631569       0.391747277196805     
  0.133608412506927       0.248900133863186      -0.611377557512132     
  0.496701063225894      -0.410316415812406      -0.321150242140085     
 -0.196486539355003      -0.279666096245784      -6.886132846898838E-002
  0.390841655890353      -0.245496097112559       9.009098127117837E-002
  0.178163378396829      -6.397643960651347E-002  0.294129621266621     
 -0.466730280993353       0.176650051130537       0.379607652326165     
 -0.703453019933883       0.640874667144395       6.528335558468936E-003
 -0.460400786062990       0.346033724465273      -0.252919507023296     
  0.216912842515510       0.530372530073513       0.364928978030416     
 -0.810658652261375      -0.702877472956455       0.702334768220333     
 -0.271789407956733      -0.510014672966900      -0.155114268439872     
 -0.135432201101373       0.922228821148914       0.778404110796010     
 -6.095953080829151E-002 -9.549842418356744E-002  -1.23410946837247     
 -0.412006048085427      -0.747300005038412       -1.15593950031184     
 -0.362524094957497      -3.515287101920807E-002  0.776221937223836     
 -0.642325609639886      -0.673002801793795      -0.218327897076861     
   1.41182839780739       0.749561234868544      -0.193624180871967     
  0.425431641027336       0.755680227024909       0.154372963442219     
  0.131448080137181      -0.135265352105751      -0.181127690959789     
   1.19756405492741       0.276437952927088      -2.954084458508280E-002
 -0.142756518881549      -0.473805025515823        1.56207555745131     
 -0.256023027072089      -0.561600468878017      -0.427357425476803     
  0.246867976949950       0.431582082536814      -0.593952481791077     
  0.941530236414081       0.137367901044490       0.731208395909266     
  0.385521878470444      -0.248039861159982      -0.242325681858664     
 -0.140825033138685      -6.171858679459415E-002 -0.204153232070239     
  0.130850278754046       0.343090076437603      -0.394911453656506     
 -0.650712925713359       0.366420573514167       0.178391813460233     
 -0.240258039792493      -0.127546734906094       6.224190742893702E-002
 -0.216478701495825       0.251905408465820      -0.143052209382276     
  0.123572184620061       0.588378259714225       0.853648121317642     
  0.610327015142965       0.307119439007880      -0.206624781575983     
 -0.221699121161731      -0.808230262437950      -0.380111389698164     
 -3.940186005482022E-002  0.573803158442864      -0.356994982762964     
  0.346194276631029       5.231018224119764E-002  8.199116572422646E-002
 -0.109866396825385       8.502379719415820E-002 -0.127306503805836     
  0.670674239186602      -0.115969198627785      -0.277065860704972     
 -8.302863214956921E-002  0.163615061811172       0.640585425303954     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.40654081240872       -13.9225661042956       -18.5207997979529     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.8475230754217        4.69360687917728       -10.9455992040186     
**************************************************
     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
--------------------------------------------------
  2.298456672775494E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27175918632382       0.170739151830622       0.150367275593078     
  4.990767445620930E-002   7.97397351155038       7.541760928228190E-002
 -4.116363739365424E-002 -4.483429091509481E-002   7.92315645881029     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80250845373135        2.44184120697971        7.74256724017508     
   3.67172170749176        2.30247061493915        7.60753854638957     
   7.91090776020141        6.32761083345427        7.83800769982615     
   7.55249385946219        1.93979107165703        3.84444662401681     
   3.56003057630508        6.38739006747733        7.86504898150268     
   3.16618805983198        2.06178416419095        3.66317438658862     
   7.45872022156075        6.02956948193764        3.91343880987018     
   3.38944309477262        5.94312590292547        3.68672829327096     
   1.33275814296346        4.12835670923819        1.77980480944904     
   5.55805937700201        4.23032239776046        1.79641075151297     
   1.32076328225753       0.175630859881678        1.57842032962876     
   5.50459532356839       0.242069242165192        1.81441546772163     
   1.49491528753497        4.19264347122996        5.75754100318687     
   5.48242958554868        4.17995023077535        5.69404787657339     
   1.47892145553158       0.114189020346171        5.65713560949610     
   5.47393025979889       0.132618550170377        5.76765930565082     
   1.62093860942022        3.60732011172560        7.75534128681927     
   1.04065752519236        2.25580726794618        2.12068547941177     
   7.64485626697729        4.54962205176444        1.54621661451897     
   5.01804579252882        4.43136582581158        7.77979131788741     
   5.75892597743624        2.15565400469662        1.41528356018852     
   3.58637966891382        3.83275677835055        2.08901336624188     
  0.858996654584331       0.381995687419506        7.56283343991663     
   1.65936868793150        6.11434118773114        1.32152928866983     
   7.65703944674309        7.97609176385818        2.20001182772912     
   5.75356680341300        7.69976962520112        7.79976344587230     
   5.24530423522412        6.27096757134086        2.22635967462066     
   3.31112335441324       0.442180574104724        1.24802821643200     
   1.17915212138420        4.47951971381157        3.64721801591670     
   1.01729299912112        1.96676103707785        5.32286977208863     
   7.88125810119950        4.66333569357826        6.22402790763400     
   6.21721157446602        3.89539441894209        3.81472957239676     
   5.84157710883324        2.28169952966125        6.06140074114378     
   3.38639646273048        3.86712655050024        5.33339827555172     
   1.84130172456926        7.93952638604416        3.73149294300313     
   1.76251343428541        6.20634767419809        6.04214284084202     
   7.39922117127642        7.86878503328414        5.48024195282661     
   5.16226335505600       0.552314670906265        3.76673360124243     
   5.21658436393005        5.98228181292834        5.38700932352394     
   3.56961597534269       0.463955064439514        6.00145593870459     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.867979065981     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.15390313658731       0.352704449534003      -0.157025861509762     
  0.683598772791516       3.604703043771137E-002  0.597807437979243     
 -0.945708361938512       0.714884257979466      -4.250452694035121E-002
 -0.917379734812726      -0.179555755625950       0.111878000826820     
  0.773852068604435      -0.277923958178479      -0.948260713147911     
  0.388794751697676      -0.605336175054161       5.505384954242853E-002
 -0.345727046277472       0.236742423383054      -0.246153744913460     
 -0.174961022699422       0.503967783191279       0.641776430872050     
  0.686733001323968       7.817787760978478E-002 -0.860522367019147     
  0.484863010245941      -0.645206922240420       4.920457939516654E-002
  0.205301450197682       3.606452271987142E-002   1.29466822293158     
  0.247604489093057       4.999424618040227E-002 -0.387759362916137     
 -0.436420718285381      -0.453334545523149      -0.424054943165731     
  0.425275769201063       -1.15703600499264       0.658600259638913     
 -0.487255792673822       0.214854900647903      -0.384705415558160     
  8.877066824848583E-002  0.360990056920760      -0.569787907042755     
  0.181511396678440       0.190446053575150      -0.251387536385893     
  0.310555867349270      -0.678490592898954      -0.346078828350830     
  -1.06914166285109       0.106787024144267      -0.419666823034921     
  0.285643259522415      -5.289030353040253E-002 -0.545144220033074     
  0.267708897129466      -4.652771938569907E-004 -0.114863286491093     
 -0.170714550908581       0.577815243180540       0.408103254790818     
  0.317503315605405      -0.358177500925517      -0.123775816608240     
  0.139881995120349      -0.625425978086011       0.373962227464033     
  0.716225313623872       1.233508990364051E-002  7.656678813294490E-002
 -9.496331994672560E-003 -0.140687896209292       0.178299373618106     
 -0.128231732946318      -0.304945574334088      -0.109697187250173     
 -0.314590552252085       0.233446722547736       0.360809561359208     
  0.381800853986190       0.468952523059297       0.791223063915966     
  0.415537947519316       0.671230409651633       0.299101138038724     
 -0.431576476526631      -0.549343766925368      -0.357455650686393     
 -0.737179208080729       0.594360056947790      -2.611926737256510E-002
  0.203745189421788       0.281536542688507       0.406892141359251     
 -0.262844835492029      -0.258034255795344       7.708943383419797E-002
  6.886420788486314E-002 -0.419211309280134      -1.207673356259508E-002
  0.347311326954901      -0.150071881567491       0.222308335297773     
  0.547000312409452      -0.220993384908504       2.054129965636377E-002
 -6.806312061371196E-002  0.306715330269256      -0.306529279656340     
 -0.178472199849149        1.06734895314980      -0.400209725761243     
 -0.353191487748501      -1.055334247797157E-002  0.398770659928973     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.4759865894293       -13.5024129230619       -33.2260777912812     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.44485872919125        3.69879254349286       -2.23698782324907     
**************************************************
     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
--------------------------------------------------
  2.298456672775494E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27714180733754       0.167396607347558       0.156994856672543     
  4.991535250948894E-002   7.96739226374304       6.588403232985901E-002
 -4.119281075062992E-002 -4.486606572549465E-002   7.92877173205578     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80214498916593        2.43118340013614        7.73919736211433     
   3.67488713287134        2.29935369093036        7.61565972443073     
   7.92162581534398        6.32831458427467        7.84668893867337     
   7.56514986436489        1.93313839056109        3.84722420703024     
   3.56111749360799        6.38279232222639        7.84862098238376     
   3.17761423867009        2.05309209527523        3.67026212305049     
   7.45912714524377        6.01777778350990        3.91446471759745     
   3.40800632098737        5.94248385762610        3.68551148001610     
   1.34990162430223        4.12894058474593        1.77532947596080     
   5.55606727797995        4.20458424515633        1.79710222856212     
   1.31346403758114       0.184045111974801        1.57651659937620     
   5.51490110871707       0.251886905404019        1.81734956547244     
   1.47950747753077        4.19370664986722        5.74364859041044     
   5.47300522381332        4.17682358998295        5.69193259382599     
   1.48493254947552       0.111696411389137        5.64224511140326     
   5.46241417702781       0.128784699046214        5.78722369273291     
   1.63325791769283        3.58772971591833        7.76421952035290     
   1.05014270898875        2.21951868406852        2.15350927574502     
   7.63870293430946        4.53167258117751        1.54936410343505     
   5.00644655419246        4.40813863814396        7.80209942367057     
   5.80555502125419        2.11956000580871        1.42652563357691     
   3.62106252399037        3.84237986391350        2.07858979161246     
  0.841559569064449       0.367073183887592        7.57082427035927     
   1.68410909862506        6.10660208349069        1.32813621119233     
   7.67436248416514        7.99376213259679        2.20113598175106     
   5.73950907457897        7.68832567492958        7.77724022209772     
   5.24017422750148        6.25286434246123        2.20819622346892     
   3.28365510081566       0.467104106950665        1.21820391533952     
   1.16602220481250        4.48325448945830        3.64308751608061     
   1.01517632603005        1.95206035820765        5.32719992877154     
   7.89723301143241        4.65072074094797        6.24112989685490     
   6.20645962620933        3.90842254623990        3.79949939679472     
   5.86408674023902        2.27402983819980        6.07867018691957     
   3.38462026869418        3.85584041091791        5.34739402393609     
   1.81694477647593        7.88765360210823        3.73505894921482     
   1.76146729763024        6.18318518183775        6.05352942692947     
   7.41152119729159        7.84214726953964        5.48583973039564     
   5.16162652372012       0.571332041767107        3.78496236651441     
   5.23028699046458        5.98112286135029        5.40529951936338     
   3.53867317091882       0.469994469370364        6.03512438925642     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.900114998629     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07190890872650       0.399358817361199      -7.379876592408033E-002
  0.568239020672772       0.119637308628942       0.564637320405128     
 -0.964631965456163       0.576896441171944      -4.664851060852611E-002
  -1.01998424537496      -0.125550852868602       0.155164884704941     
  0.730037783284587      -0.330328055538806      -0.757331354579744     
  0.242261842522824      -0.537138490947506       1.911633152597786E-002
 -0.256261922976726       0.323389873542660      -0.300302344640374     
 -0.280592847680512       0.419880073257742       0.539684457650313     
  0.474432041073393      -0.205436085344378      -0.805953284079047     
  0.712380251188091      -0.438700781821421       1.312427201337254E-002
  0.307777570884604      -2.614289578120262E-002   1.27423597294067     
  0.192845544639972      -0.338476032306652      -0.373554661432746     
 -0.114459598020036      -0.576372191489551      -0.246363464816872     
  0.510943631627154       -1.35711062852107       0.742514534824973     
 -0.696754991661369      -8.576061807984009E-002 -9.783619792951181E-003
  0.350197950919397       0.432921200668664      -0.737049314375712     
  7.555526487637676E-002  0.242577827420360      -0.220459385919536     
  0.471849091490340      -0.325886404212770      -0.451045339208537     
  -1.04546702486427       0.152198454264249      -0.498019836472497     
  0.386580462649468      -7.970168119791056E-004 -0.652916541221037     
  0.106260992241019       0.328573591737243      -0.132085497929520     
 -0.315265318505944       0.326838775692258       0.621670537323194     
  0.337727067664414      -0.335214847033373      -0.271885948094906     
  2.300994481837961E-002 -0.470062381441642       0.317837647497733     
  0.618655046020490      -0.219444914484632       5.239015989745271E-002
  4.897114846229786E-002 -0.130648883563613       0.404421745618098     
 -9.450721344762544E-002  4.762263788711919E-002 -3.305732311941513E-002
 -0.201137890140709       0.115208662971300       0.595041738815751     
  0.494367158550943       0.387331527572168       0.743203701496413     
  0.438429004099838       0.832312566844933       0.205779803648793     
 -0.601456131549034      -0.520808802556425      -0.426590387082995     
 -0.754129368411380       0.417367460818966       0.110291679534575     
  9.865585242687286E-002  0.419479272972930       0.289407569488992     
 -0.283809755204322      -0.232979757040941      -7.903625501345504E-002
  0.305122275137197      -0.235103349481490      -6.929907269636336E-002
  0.368380434956331       1.655164565178117E-002  0.172947880600046     
  0.305272155759890      -0.136085033895774       2.508909839251073E-002
 -0.142746853348418       0.169093159635656      -0.321903581699115     
 -0.301361634505333        1.04205829318659      -0.457211677494980     
 -4.285620404317891E-002 -0.112830530922826       0.126494139139603     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.3469433181175       -12.6211605283505       -33.4730362495218     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.31545591257870        4.63024009848118       -2.19796594374951     
**************************************************
     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
--------------------------------------------------
  2.298456672775494E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28194279132031       0.164799098178138       0.163485838062363     
  4.992621190010908E-002   7.96027745796245       5.508160984996172E-002
 -4.122094317579490E-002 -4.489670678177907E-002   7.93418664726127     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80123051169260        2.42351109908196        7.73578876287727     
   3.67862979959875        2.29653292582506        7.62427880806072     
   7.92949381670463        6.33171559958633        7.85409460701816     
   7.57676597045577        1.92763158598868        3.84877751442033     
   3.56344566753666        6.37653857430073        7.82933099186844     
   3.18803270479927        2.04382500433500        3.67670576886716     
   7.45770686775034        6.00638961332343        3.91317247501714     
   3.42563665290073        5.94181645793331        3.68368592963874     
   1.36953493568379        4.12622159572342        1.76737764567576     
   5.55736118295581        4.17486428580267        1.79726725992212     
   1.30778151877297       0.193816828767626        1.58064894948641     
   5.52699776665261       0.259607592329234        1.81765651459764     
   1.46289649840021        4.19158589660100        5.72762125525735     
   5.46441537449912        4.16685305754251        5.69419158873979     
   1.48663599840828       0.108024129777284        5.62813475372677     
   5.45292255096360       0.125713667859698        5.80260680351001     
   1.64514063912763        3.57341859623941        7.76947094246652     
   1.06750441032951        2.17557270793723        2.17759686777851     
   7.61985517196128        4.51692891329720        1.54386750266867     
   4.99960319963905        4.38409135621722        7.80986356030537     
   5.85511966173266        2.09288531207922        1.43411933807948     
   3.64544289295530        3.85720803003762        2.07671280221445     
  0.832562783072302       0.349113656746812        7.57433602371924     
   1.71162206904505        6.09563162417442        1.33793579185494     
   7.70016930862170        8.00678064320826        2.20320166023779     
   5.72485245754406        7.67576022314424        7.75842268191754     
   5.23132237572715        6.23510952315610        2.18496672323593     
   3.25034254220350       0.492963262708540        1.19891054877956     
   1.15935368198884        4.49416084841280        3.64986994257111     
   1.02181585262490        1.95198462491134        5.33434889904791     
   7.90218949479918        4.63006406740279        6.25121934961111     
   6.18534558712287        3.92741898323720        3.78609183754862     
   5.88491789444701        2.27307017735957        6.09929913279943     
   3.37867005651479        3.84199122209411        5.35747524090907     
   1.79850979466516        7.83105115243146        3.73334104569486     
   1.76912914579425        6.16182333004227        6.06488030887355     
   7.43053074499623        7.81570981641557        5.49193741135803     
   5.15630057069638       0.591397620753831        3.80064544591513     
   5.23672004897524        5.99864498410363        5.41551311158558     
   3.50912963637224       0.473097533268458        6.07153027622102     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.951476482311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.922569442645198       0.428104379150548      -2.828094603091016E-002
  0.407319731161012       0.193776455538458       0.506852323224057     
 -0.925838412655581       0.379430068064479      -0.108162251096714     
  -1.06421442397356      -3.023340970660781E-002  0.220131424645845     
  0.644904533662602      -0.372221953607134      -0.545947582625382     
  0.107236735346607      -0.415305170136457       1.205833385838641E-002
 -0.167629008949741       0.367280081361035      -0.330056170184102     
 -0.379124693025365       0.302219334660395       0.441051075165309     
  0.257401125959643      -0.317402155644226      -0.631691547682039     
  0.853284933294106      -0.116200375510036      -6.653193435344250E-002
  0.470511106753601      -0.179825181861015        1.14431462180747     
  0.111335332235503      -0.722652596258057      -0.322333983439392     
  0.182452095522535      -0.674923351348147      -9.916461380910474E-002
  0.532491002462665       -1.04100581113883       0.739157679918064     
 -0.837532415906599      -0.308052335329013       0.318046971187028     
  0.521410188293147       0.473960990439848      -0.850436909133717     
 -3.439955739785008E-002  0.280189604880407      -0.181852517422680     
  0.500577292126825       6.940188988296150E-002 -0.471227412424276     
 -0.854832290784448       0.131383961173518      -0.489617908905843     
  0.445582545329944       4.693280763645602E-002 -0.698857114181128     
 -4.013380346649146E-002  0.633944283103427      -0.133211465361372     
 -0.426857901874370       3.937982608714034E-002  0.732727513577920     
  0.295956193895435      -0.261172679620206      -0.329898153522582     
 -0.123780588428535      -0.297938322179054       0.222673739523415     
  0.412079680280914      -0.414305140805659       4.080891806195773E-002
  0.130710333919881      -7.308161724817380E-002  0.595915590906899     
 -7.074687538264788E-003  0.330875455147550       1.240264227531839E-002
 -1.851683360796418E-002 -3.903225537655513E-003  0.757335252082195     
  0.515538012658500       0.229406425356447       0.515169639856970     
  0.385204219881276       0.808430763805293       5.896966040563117E-002
 -0.698455478184175      -0.404123744526872      -0.420893439486208     
 -0.684409836943636       0.160228534838836       0.256038731790079     
  1.552795970164551E-002  0.365306104390512       0.149020086073018     
 -0.254834959116451      -0.209228299000545      -0.183531136532172     
  0.443512221994424      -1.291426006200711E-002 -4.491263856730841E-002
  0.303779561281109       0.139118145269308       0.122738876896405     
  8.749811251718316E-002 -2.616382537183755E-004  1.371088573739235E-002
 -0.115302094363456       4.870648507661660E-002 -0.342586091897562     
 -0.339598218069764       0.639508248428088      -0.424023980318104     
  0.257747252817023      -0.182701424548022      -0.143932365410531     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.7620711495350       -14.0658397932863       -33.6847510571271     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.68545615140056        5.20987553463137       -2.08434610459261     
**************************************************
     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
--------------------------------------------------
  2.298456672775494E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28567759253604       0.162859179381281       0.171335270738148     
  4.994776902131957E-002   7.95407637422849       4.332286224956255E-002
 -4.124327215759779E-002 -4.492102688878832E-002   7.93848451857746     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79839962298151        2.41753421455236        7.73228037434297     
   3.68255029104212        2.29432128461164        7.63325838635855     
   7.93406992791827        6.33686425569036        7.86138482479139     
   7.58602321427564        1.92350926949525        3.85030767653813     
   3.56706393243419        6.37069861588337        7.80858746368707     
   3.19780147152601        2.03406219170548        3.68209898509321     
   7.45612744299516        5.99624064056987        3.91088366581691     
   3.44224720295397        5.94253651439268        3.68253010283059     
   1.39202314455473        4.12119496070436        1.75712874010250     
   5.56216447374275        4.14372413923203        1.79815531919689     
   1.30443570306572       0.203699484462529        1.58902149431299     
   5.53858863423784       0.262019240489496        1.81786536942629     
   1.44689771835941        4.18591557932081        5.71177008306384     
   5.45596930939476        4.15299633232550        5.69872909900282     
   1.48472543517298       0.101887350931303        5.61413511860704     
   5.44551286073142       0.125237926543572        5.81368384543621     
   1.65609520148502        3.56442275155454        7.77480491317078     
   1.09200001610874        2.12932460005874        2.19600764013355     
   7.58960129399467        4.50571587128972        1.53151413723352     
   4.99911632708023        4.36256140705982        7.80504476240999     
   5.90524423702835        2.07997690803116        1.44092263193893     
   3.66203592270578        3.87226957534154        2.08761121602994     
  0.827806875122725       0.326914318673174        7.57479280665810     
   1.73882823235919        6.08375176397987        1.34658178853432     
   7.72874833217507        8.01478695762991        2.20897447585574     
   5.71268342356593        7.66368434765492        7.74760579810003     
   5.22408998504575        6.22560286745817        2.15970018349340     
   3.21702286263211       0.521719080624171        1.19382986351929     
   1.15814449614913        4.51033898902003        3.66702247456969     
   1.03401764361232        1.96717876546610        5.34036499285895     
   7.89565980693128        4.60540262028295        6.25590461295623     
   6.15392383173579        3.94978956115801        3.77968682330352     
   5.90572710055444        2.27431880607110        6.11996661695788     
   3.36778526643579        3.82704157529553        5.36187148696865     
   1.78985920254384        7.77602489641729        3.72825806441275     
   1.78088518985015        6.14544033994832        6.07702441407710     
   7.45227879271328        7.79306577861687        5.49602025918629     
   5.14704530738038       0.614260800778649        3.81324630302674     
   5.23729231594607        6.02804303825101        5.42081830552977     
   3.48469950128414       0.473599362114696        6.10766050953515     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.976509919499     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.749426081461288       0.447602559812994       2.861135960000819E-003
  0.257356019296694       0.255447095856374       0.453299989345690     
 -0.878174236789701       0.149842853820692      -0.197266088441683     
  -1.07467213685146       8.551843172544603E-002  0.287904742879779     
  0.562323368628199      -0.405271071058325      -0.325118464923331     
 -1.277089279906789E-002 -0.260757156095801       2.320368422072480E-002
 -0.104001620611099       0.375946791878470      -0.333595310200972     
 -0.434628521936084       0.152287109960084       0.342308483179496     
  6.734808150082262E-002 -0.301522125590088      -0.364536496523238     
  0.869819500251858       0.248079163415847      -0.157966326045217     
  0.664984950397574      -0.409206000176678       0.955520925220664     
  4.410897806854192E-002 -0.919544333197506      -0.277789938208081     
  0.383817023157196      -0.724489036373918       2.330743144920623E-002
  0.532707417200602      -0.507593715924422       0.718315594307303     
 -0.923136922800636      -0.381326433895585       0.606403083734288     
  0.634372400197886       0.491279838842217      -0.865995125765373     
 -0.135761099518706       0.298244268848374      -0.163206342925582     
  0.403303993810719       0.489898824324622      -0.425170925108138     
 -0.530134218985333       7.577745774580404E-002 -0.392886587171462     
  0.430858281360643       8.512852942204450E-002 -0.702420370421805     
 -0.187571827177866       0.723509456288407      -0.106375680833051     
 -0.493728303688635      -0.211218849778702       0.711051641960954     
  0.234386012269934      -0.128483811907305      -0.333420584616913     
 -0.270996362670550      -0.126843333988206       0.125177854807827     
  0.146169044437479      -0.568573041386806       4.201011026666750E-002
  0.214427967362897       2.931695899590036E-002  0.674399956899401     
  7.156724917837318E-002  0.531573438209396       6.164437911608787E-002
  0.207003341265525      -0.131914058377432       0.826637328351196     
  0.475759613710439       3.756640617480200E-002  0.127760185064742     
  0.300291267073291       0.589778313640028      -8.422260233716375E-002
 -0.679876281362099      -0.240707447123084      -0.375670250644986     
 -0.541011819468119      -0.104821308806872       0.384050336714538     
 -7.266965055800512E-002  0.197033983832459      -5.203908212485171E-003
 -0.167950745839879      -0.170662955497014      -0.218967855544529     
  0.492711399241080       0.217205511274766       2.042332426762881E-002
  0.188293088888456       0.167094536880553       5.093761222283066E-002
 -8.035695105431646E-002  0.153609381452296      -7.995760372914577E-003
 -3.106246877390739E-003 -7.943038931532505E-002 -0.344323422589429     
 -0.341585137245430       0.113331283772226      -0.355693685360243     
  0.492855849167799      -0.225026059102605      -0.389249883037011     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -55.7084583746065       -16.4212353312679       -33.8942309316914     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.274933087015032        5.76532139381118       -1.96127177353427     
**************************************************
     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
--------------------------------------------------
  2.298456672775494E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28723994834664       0.161833076227122       0.178584742341863     
  4.996503029001698E-002   7.94790043938502       3.242744230117897E-002
 -4.125905053512598E-002 -4.493821225950546E-002   7.94152153283970     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79246980205252        2.41278975733506        7.72665181105843     
   3.68669956821418        2.29289650696862        7.64132604318241     
   7.93506345873541        6.34320275337292        7.86746569107513     
   7.59127211257278        1.92004254903819        3.85119798601368     
   3.57041749781461        6.36594039288475        7.78725592535333     
   3.20602772512396        2.02344477663806        3.68724883505411     
   7.45283970384531        5.98785787546815        3.90748227809646     
   3.45654620778369        5.94384584457466        3.68176697420233     
   1.41582877399534        4.11514222857168        1.74673376094781     
   5.56905546408225        4.11414816558046        1.79901535446682     
   1.30465621220843       0.211363716612174        1.60084428361293     
   5.54832909929894       0.258621488799045        1.81576315613752     
   1.43249277803290        4.17630274312009        5.69487086656494     
   5.44791132054503        4.13698820554869        5.70580135361831     
   1.47948395608060       9.380830531046032E-002   5.60078976197793     
   5.44052439190318       0.127854211878953        5.81959723294874     
   1.66517572797538        3.56067081268713        7.77938618668220     
   1.12308367183360        2.08565063792145        2.20883845617801     
   7.55166419825711        4.49565322942723        1.51030634554601     
   5.00422821234633        4.34240415027350        7.78701652489643     
   5.95485850671788        2.08600303400491        1.44346103799561     
   3.66769196227091        3.88760724527773        2.11008350757515     
  0.826278982116176       0.301055668414579        7.57152723341508     
   1.76224831779112        6.07206436392011        1.35620593514913     
   7.76184818609460        8.01340077296904        2.21745794360861     
   5.70490485762787        7.65292901890204        7.74793439434458     
   5.21607329905223        6.22757570194956        2.13280650920673     
   3.18946225715948       0.551111976263662        1.20255442332905     
   1.16231202719291        4.52669307403316        3.68451500883862     
   1.04889800977792        1.99338481766689        5.34430017465976     
   7.87721602188707        4.57744134796740        6.25665256447089     
   6.11095143682810        3.96902747804985        3.77310142026583     
   5.92464734067931        2.27806507002938        6.14094378418710     
   3.35428101682248        3.80776453649272        5.36356903271642     
   1.78697758299009        7.72617086203287        3.72115221750006     
   1.79522344495268        6.13395121230642        6.09054627686851     
   7.47111311323569        7.77624825684999        5.49809254255472     
   5.13445206500017       0.635431652526989        3.82175192386043     
   5.23153596244138        6.06015171019919        5.42140531731371     
   3.46894253193829       0.471240885879421        6.13800882856191     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.950727967262     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.554011612246344       0.472084969499477       4.484293623574679E-002
  0.105823944633374       0.284922821108281       0.410361054327346     
 -0.829403423096319      -9.973736325454538E-002 -0.283503493844993     
  -1.03148750991463       0.194285011772302       0.312925111751972     
  0.489698716990279      -0.433516448024402      -9.745352670149396E-002
 -0.124549973066771      -8.560297463213383E-002  2.603330377084484E-002
 -5.150957032566667E-002  0.344335967095560      -0.314714908774492     
 -0.465444953670474      -1.461230176979986E-002  0.249256561258019     
 -5.153453532090187E-002 -0.238512804088355      -0.124911865367145     
  0.733940102963521       0.595623521235414      -0.263306189702278     
  0.891983444554099      -0.683038180220320       0.713643614358245     
 -1.455942700417273E-003 -0.829395725542891      -0.256243313871027     
  0.478668894199916      -0.728115197413510       0.175233058117046     
  0.525622714515067       2.569977873382927E-002  0.670085923607891     
 -0.938171326514394      -0.345616492707596       0.847404625972090     
  0.690478608927028       0.490038496315354      -0.769000372480805     
 -0.210214627175732       0.295884950972316      -0.164144209746501     
  0.170112494653932       0.917934144563202      -0.306890177751854     
 -0.168922462213047       4.206121450193695E-002 -0.225017703880278     
  0.343788484801528       0.141251638550647      -0.604356130345037     
 -0.348531147906246       0.496718756099214      -2.083916375578659E-002
 -0.446184333619450      -0.402929317762073       0.555948315572206     
  0.188602671914191       5.097336297639813E-002 -0.294021710631319     
 -0.382171403880385       2.127627528145502E-002  1.508571736909224E-002
 -0.214098757868120      -0.659434042141290       6.604535867216250E-002
  0.288205455973658       0.157670329066582       0.625198211512773     
  0.154589537751693       0.574099868882396       0.114549880332260     
  0.451827539532870      -0.251868586593312       0.789607846532241     
  0.360310133009949      -0.113899800087810      -0.231714169085544     
  0.189153757805450       0.256668319360065      -0.211076580889299     
 -0.543755782715211      -4.943262907002918E-002 -0.359429020511637     
 -0.332478736944674      -0.295094222673633       0.511733729394705     
 -0.162279560165880      -4.289676727931538E-002 -0.185363462782156     
 -4.919871201024973E-002 -9.673851813563014E-002 -0.200744092362299     
  0.479395624211485       0.429794876844720       0.126340646376501     
  3.128566525369707E-002  8.330337272140984E-002 -6.440084388529144E-002
 -0.191139666369317       0.283263609138116      -5.053875855446105E-002
  0.192898007515749      -0.207282230174359      -0.363709408322514     
 -0.311779053229381      -0.360526336068078      -0.282720266436842     
  0.637904709383824      -0.229066206310382      -0.573260840746853     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -53.7483179521624       -18.3556749641980       -33.6279838962350     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.475935178617202        6.27325076693152       -1.64024351666073     
**************************************************
     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
--------------------------------------------------
  2.324053136770540E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28594652333303       0.160133369399344       0.184627782734290     
  4.997296222737614E-002   7.94146395324186       2.302162898411645E-002
 -4.127093057319032E-002 -4.495115166710861E-002   7.94380819665948     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78348606991541        2.40821539099725        7.71940266911405     
   3.68950121740294        2.29213340200970        7.64876038173426     
   7.93186569515814        6.34857600683890        7.87306452291524     
   7.59142794409871        1.91635338268431        3.85205322017678     
   3.57186804204568        6.36063598554205        7.76610685145942     
   3.21281153927623        2.01261359224008        3.69157604373809     
   7.44819395035839        5.97988116237337        3.90272699752513     
   3.46854192094831        5.94402365674317        3.68221082353677     
   1.43973387348735        4.10749765589384        1.73628752696352     
   5.57792387698455        4.08795778256678        1.79877283447062     
   1.30883082920745       0.215749307406679        1.61715450152529     
   5.55638202635790       0.251739398243398        1.81144173115661     
   1.41905219961694        4.16369785131010        5.67753544878091     
   5.43863065324346        4.11819437401352        5.71684362343287     
   1.46917325100108       8.464541537199154E-002   5.59059025169579     
   5.43746491562486       0.131384781698939        5.82106748432519     
   1.67270441501125        3.56431972381394        7.78185939663201     
   1.15399903831982        2.05413875176873        2.21843562533813     
   7.50847696484628        4.48756226553122        1.48400415799944     
   5.01397792165226        4.32330842347184        7.75828799748295     
   5.99821367361265        2.10401082690601        1.44583016713329     
   3.66034451330139        3.89742253207075        2.14342976506050     
  0.827551108975308       0.276898110896702        7.56533050838400     
   1.77638625759919        6.06178538078170        1.36648517461170     
   7.79216336125920        8.00144546307815        2.23093170807677     
   5.69859942054309        7.64348840989842        7.75834244815047     
   5.20879484965929        6.23776255877345        2.10638406963281     
   3.16680928798545       0.576315816553347        1.22412586596620     
   1.17307131929192        4.54213099076211        3.69604926493392     
   1.06658015398073        2.02202241385074        5.35008940569517     
   7.84790214845848        4.54669083008013        6.25290313303315     
   6.05996292751675        3.98342800801937        3.77155753230684     
   5.93806178211057        2.28060245853641        6.15998782517662     
   3.33578876324226        3.78488993509561        5.36357813238948     
   1.79363861588921        7.68258741576488        3.71459324740647     
   1.80992211836425        6.12402327099310        6.10217368670134     
   7.48380059839099        7.76283032416900        5.49590248506561     
   5.12089640027814       0.653368659329765        3.82226584769910     
   5.21783341899125        6.08713818353317        5.41934784250293     
   3.46260032443291       0.468396747031519        6.15889288060533     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.859421192079     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.349070254240308       0.500593410748038       9.622467638309228E-002
 -4.897986795250538E-002  0.253660642040945       0.373235779701488     
 -0.782637021417518      -0.346656135399162      -0.357268697512728     
 -0.965300605823620       0.285783410507930       0.304334448234047     
  0.436155866706480      -0.447009492192783       0.120514607087617     
 -0.221008652498250       7.325396356406846E-002  3.580009928501330E-002
 -2.011684762670839E-002  0.269366982885619      -0.279268667444074     
 -0.470987156228462      -0.181317657289275       0.168198984368604     
 -9.253714432284377E-002 -0.133975562503880       9.766360439408395E-002
  0.400092376367246       0.905161492239455      -0.308767138430241     
   1.07334878710515      -0.946325492571921       0.452585545668983     
 -4.877166338972404E-002 -0.589507924542141      -0.220342087568076     
  0.498482425251371      -0.690797887504312       0.336846252993359     
  0.522571201212074       0.498641961660586       0.546369169943556     
 -0.845046104071986      -0.278053383186518        1.00862023399980     
  0.680628783628277       0.484395037669683      -0.619999539931432     
 -0.263400005060222       0.263598505288233      -0.165408417276060     
 -0.141678584509521        1.27002641849706      -0.167616822982904     
  0.195056693702439       4.175560806007809E-002 -3.541162004779180E-002
  0.190187587958155       0.206575025919691      -0.418502460402865     
 -0.487256930623003       9.674902880956339E-002  7.095748919129205E-002
 -0.240373129267071      -0.509272891220045       0.259802253735471     
  0.157151791390476       0.233623330260975      -0.209287263245330     
 -0.434100759242006       0.118803382781864      -0.115187370178203     
 -0.586127302946307      -0.678005060986682       9.046910242185778E-002
  0.362351695439113       0.287057938331089       0.491824476534612     
  0.220689165568478       0.465261519112286       0.168307326294647     
  0.721063756804600      -0.331927691645273       0.639967892362582     
  0.172244392961451      -0.213156133743372      -0.497445568720760     
  2.610626504332877E-002 -8.302818033773085E-002 -0.332788005768158     
 -0.318420014939592       0.146830380087531      -0.366409619625874     
 -9.073212770764123E-002 -0.406299306729677       0.599874795783990     
 -0.241135899337244      -0.314055839086137      -0.357286353942852     
  0.112628577127685       2.806237305562188E-003 -0.126734719483262     
  0.387982650615488       0.636409986995567       0.253107111457207     
 -0.149710386812742      -3.817903509995325E-002 -0.190852949071625     
 -0.258447194729542       0.384553067637721      -8.515433229491394E-002
  0.443297708744019      -0.329286399173201      -0.381925245968081     
 -0.247983630489116      -0.708351811419598      -0.196839509454745     
  0.706044702911604      -0.210723086567179      -0.672836790943871     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.5477477174043       -18.0678939826481       -32.0387546019710     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.539319469726379        6.51327826377314       -1.03077539423694     
**************************************************
     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
--------------------------------------------------
  2.324053136770540E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28288358507210       0.157807058529051       0.192457084877831     
  4.998167384802336E-002   7.93553002481326       1.407907442491455E-002
 -4.127845509025735E-002 -4.495934716217368E-002   7.94525651196283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77270776625960        2.40456715637040        7.71259051788160     
   3.69163408410346        2.29204503238103        7.65773678721384     
   7.92533919687808        6.35455695464114        7.87953681450661     
   7.58729545779885        1.91283588142858        3.85427181616364     
   3.57210995844257        6.35428415637810        7.74511833185488     
   3.21965879131792        2.00289879489515        3.69674838290131     
   7.44313189364604        5.97317186058684        3.89873373904457     
   3.47926652747649        5.94350251719700        3.68352550393982     
   1.46212900677000        4.09846183401405        1.72855547222102     
   5.58812239659885        4.06592281788837        1.79770431908154     
   1.31727339788031       0.215646308285076        1.63789270944923     
   5.56322755849960       0.240955707221245        1.80711140907606     
   1.40712254012795        4.14739184083571        5.66143364433449     
   5.42959493609652        4.09954070141617        5.73247884510523     
   1.45519558440358       7.361026166912274E-002   5.58341376333690     
   5.43658853345439       0.136188769973326        5.82025042979806     
   1.67781846432031        3.57116113148492        7.78357688008006     
   1.18071756388903        2.04451577110798        2.22649660348026     
   7.46624105847160        4.47847932287322        1.45944065066767     
   5.02720827535603        4.31037942208379        7.72327185271220     
   6.03452505861933        2.12605587034404        1.45215356460216     
   3.64588613222445        3.90099661775160        2.18306133777229     
  0.828411732801418       0.257093552746096        7.55700724467108     
   1.78312094054793        6.05458343847089        1.37662803359786     
   7.81380765391072        7.97871729722326        2.24847215675756     
   5.69401657937918        7.63910911679414        7.77671426160709     
   5.20230003760986        6.25911574531076        2.08091396023278     
   3.15379959773470       0.596851108046437        1.25715864347655     
   1.18817774581779        4.55049838693872        3.69943886317331     
   1.08563798393283        2.04681405428353        5.35164183959576     
   7.80984618561740        4.51746392258985        6.24521657271798     
   6.00769448682129        3.99000450075239        3.77964448996184     
   5.94624682318697        2.27795695067436        6.17560352960766     
   3.31563210609154        3.76040595984267        5.36232827003257     
   1.80593186338449        7.64813162870191        3.71052668739116     
   1.82005105939243        6.11480399501817        6.10894673799247     
   7.49135078626360        7.75474248890397        5.49033152711444     
   5.10956291290742       0.666714885603627        3.81679960559434     
   5.20074077462309        6.10407710851589        5.41598402369577     
   3.46616995066046       0.462649574885097        6.17108344773245     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.728739717990     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.150126133916503       0.519531831206402       0.167075299037972     
 -0.194192801993608       0.165303100479845       0.329494164673507     
 -0.741258125069825      -0.582089006617870      -0.406220394414214     
 -0.899772100780443       0.367982329294298       0.270057849916770     
  0.402667676830169      -0.432010254833593       0.307892646645479     
 -0.311092757694522       0.196598038383949       4.249186019974276E-002
  1.824372815693146E-003  0.142957578683004      -0.225368995002495     
 -0.463392513618882      -0.336301418308675       9.922599349398555E-002
 -8.863106364644929E-002 -2.073411545017988E-002  0.284967939682680     
 -3.220959371898137E-002   1.14342254197777      -0.240286716548267     
   1.14194113827681       -1.06574660992817       0.237876734963668     
 -0.100402168392415      -0.231025605524713      -0.150546227235687     
  0.454954351368836      -0.599665053228057       0.460574633973924     
  0.548893941663476       0.849748698282131       0.315006728261418     
 -0.691678674475405      -0.178870233086633        1.10065367610283     
  0.640153663212250       0.450577160879260      -0.471296741549391     
 -0.285832353546556       0.217665338250209      -0.168882998085083     
 -0.449323399118719        1.38132945872015      -8.600349807325154E-002
  0.543386012683967       0.104906312284894       0.127659795410152     
 -1.175702414852038E-002  0.244817186280997      -0.176401397543126     
 -0.590993616879420      -0.373947764933498       0.123563611514048     
  3.802163671916503E-002 -0.534906153671627      -0.117745465985715     
  0.159361576672659       0.400589340037610      -0.110523175056268     
 -0.436365899304813       0.142760692636265      -0.250401730461577     
 -0.846822545310574      -0.621135963266604       9.586241848450187E-002
  0.432149809513296       0.381149070972830       0.302728510901272     
  0.248783264153354       0.178865163149095       0.247937659352106     
  0.941202244322444      -0.377260247955888       0.415744020962585     
 -5.297864089319795E-002 -0.231302457703214      -0.658020868464098     
 -0.161293633005574      -0.392617802222218      -0.397196605035714     
 -2.546462643915200E-002  0.310882217455134      -0.372349701512492     
  0.153159675316911      -0.428560363597972       0.620906050074854     
 -0.328593744501411      -0.553247907090978      -0.489833382768838     
  0.287740555736999       0.122907557063630       6.796554109883075E-003
  0.252620381959106       0.815496860767841       0.354932049617683     
 -0.308200793003039      -0.162028758778511      -0.297128198064800     
 -0.310120484954205       0.441376715483503      -0.100583306189810     
  0.704423005513476      -0.445613037270845      -0.404843697758655     
 -0.160244797244749      -0.866285721592994      -9.378477971942491E-002
  0.700148797196575      -0.160742596975089      -0.683055842358739     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.2393594719427       -16.6053082471507       -29.0383362648158     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -4.815441118409148E-003   6.43596786833968      -0.430748143892658     
**************************************************
     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
--------------------------------------------------
  2.324053136770540E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27818778427479       0.155544825310561       0.200032086609076     
  4.997816152469425E-002   7.92832495576418       5.951702600082723E-003
 -4.128117483949195E-002 -4.496230943753410E-002   7.94578000794442     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76016092598282        2.40195392712763        7.70572000202027     
   3.69364498628113        2.29088102397662        7.66615990967330     
   7.91479882311937        6.35842786722366        7.88431294886276     
   7.57931934550345        1.90992461094182        3.85643069230636     
   3.57176848725399        6.34563549360492        7.72390802256713     
   3.22651811869618        1.99380263654046        3.70175947868871     
   7.43688551876361        5.96544552926488        3.89361751821727     
   3.48853676838853        5.94199784185948        3.68487341701948     
   1.48270003971231        4.08796924545438        1.72374647823924     
   5.59699646060316        4.04716265337926        1.79628294147126     
   1.33040671499472       0.209068790888192        1.65994729761388     
   5.56817142141407       0.230278344387415        1.80431810710189     
   1.39795573181487        4.12896522956724        5.64767238382067     
   5.42043999481009        4.08309837613233        5.74914913171342     
   1.43899797174263       6.161386319843142E-002   5.57929008280083     
   5.43900702287751       0.142464045688618        5.81594326236473     
   1.67872588451179        3.58015320936749        7.78092579564633     
   1.20032327118641        2.05739987989764        2.23227768674223     
   7.43280034816828        4.47136010289173        1.43492058709282     
   5.04026323655414        4.30378552687290        7.68590610884624     
   6.05891505348493        2.14282836236174        1.45916088275880     
   3.62902249820651        3.89839871530978        2.22322444670848     
  0.828801842073962       0.244558544864570        7.54548622101818     
   1.78422889471424        6.04852840237513        1.38347256950712     
   7.82050205792344        7.94892079261800        2.26619678124114     
   5.69406796273041        7.63785742509689        7.79667024647484     
   5.20182111996836        6.28170423221315        2.05872465767091     
   3.15402403669381       0.612591405333663        1.29703265923907     
   1.20268619424908        4.55324495632183        3.69188169181101     
   1.10209137891392        2.06114425282352        5.34817407685646     
   7.77047680343914        4.49341569024614        6.23428085592468     
   5.95756156126705        3.99013636068695        3.79965867694411     
   5.94727553355368        2.26544297099833        6.18183521985439     
   3.29738989112698        3.73708347157243        5.36438254460127     
   1.82296723457740        7.62399790081098        3.70883717703930     
   1.82368525682043        6.10416010270774        6.11326348638305     
   7.49374786149858        7.75217496453291        5.48079699093081     
   5.10681964868009       0.670515733703089        3.80505619064992     
   5.18060034816807        6.10668332990167        5.41279162659156     
   3.47674227473645       0.453985422571993        6.17180412240962     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.636041161211     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.231973830098643E-002  0.525272437893682       0.238097259446458     
 -0.328767352713763       5.450985360594236E-002  0.262313896942579     
 -0.702158174772295      -0.765918948154819      -0.424324762588201     
 -0.839547370894358       0.427233160476709       0.225695300404329     
  0.399994478712054      -0.395955843860504       0.441886344411193     
 -0.373573279733101       0.263643926278201       6.431885167946455E-002
  9.629417049782638E-003  1.954104917887914E-002 -0.161498040975330     
 -0.443034077694471      -0.466979162365166       3.521525622976190E-002
 -9.553952248383850E-002  9.628314137810663E-002  0.397660228139884     
 -0.431759742277353        1.32743156127509      -8.892514784339781E-002
   1.02286530813656      -0.961511057765501       0.119793239710382     
 -0.137514185425444       0.126319784359675      -5.947745146946287E-002
  0.382144045773318      -0.481571387332936       0.522667572264350     
  0.609778456211995        1.05107037998946      -2.002226696165367E-002
 -0.520052748644336      -7.184663035955016E-002   1.13423028114363     
  0.580157921636208       0.356877967259261      -0.350622000217544     
 -0.257042054427389       0.147814014969488      -0.145353536721114     
 -0.688328885909213        1.16818453562914      -0.100702413968767     
  0.806563312978283       0.167333684316511       0.273410637438396     
 -0.227997212187546       0.232637790062943       0.136921009872020     
 -0.649740593456378      -0.742125188570965       0.131714681182868     
  0.313571765469913      -0.501281036716564      -0.516908536933863     
  0.186277820968446       0.531062341900292       6.542472307076317E-003
 -0.389439306379232       0.130440162434758      -0.367631453493643     
 -0.854037312776219      -0.497289452639786       5.939269608902317E-002
  0.466343875436924       0.427635964384412       9.388156896658670E-002
  0.209508780937537      -0.226092329667788       0.353151250854583     
   1.04674967251064      -0.405726826569452       0.162751800919337     
 -0.255788382372666      -0.203863106243679      -0.661676720027441     
 -0.340170716582630      -0.615658646975809      -0.409632349193700     
  0.257565102642764       0.410333512284931      -0.378497572632285     
  0.384149728136826      -0.413757115801630       0.522480689836244     
 -0.413804668786772      -0.689339793429761      -0.549959915108860     
  0.434448844756868       0.232260357088289       0.140089929229695     
  9.437260147738027E-002  0.942875144223592       0.416803403591226     
 -0.422539639106582      -0.249498202739875      -0.391619929813322     
 -0.339332478955559       0.434595203572561      -0.106023230782170     
  0.893272631442535      -0.513998032732878      -0.424302057560980     
 -4.182978647363330E-002 -0.808049823440164       2.990397558331992E-002
  0.645386072502086      -7.538098102220993E-002 -0.603697523712002     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.7632443685975       -15.1015351320038       -24.9609331300529     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.942998425443909        6.04624298396898       0.170005529392763     
**************************************************
     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
--------------------------------------------------
  2.324053136770540E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27182095122633       0.151823743255509       0.206934250702129     
  4.996484346895415E-002   7.91954423195580      -2.201426883814743E-003
 -4.127519537296685E-002 -4.495579676862044E-002   7.94462908320015     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.74655491000086        2.39842149610063        7.69681772771716     
   3.69561578613236        2.28784506968949        7.67239674853191     
   7.90073862998343        6.35860552312584        7.88564268696646     
   7.56763171302947        1.90643144985063        3.85849806941930     
   3.57098640732955        6.33394898126180        7.70128424901009     
   3.23215493306503        1.98472281915804        3.70568020188725     
   7.42875139716427        5.95564920404679        3.88685811034520     
   3.49530309397926        5.93794605450824        3.68484114364951     
   1.50215034471913        4.07818754142391        1.72003847279199     
   5.60283101567582        4.03195806442963        1.79373324541794     
   1.35028557902020       0.197027454670948        1.68342054312515     
   5.57178057345469       0.221067159925830        1.80156428152251     
   1.39072939453845        4.10738984820919        5.63442713277347     
   5.41392867040935        4.07090812841890        5.76520180918062     
   1.42168491594661       4.864219053040486E-002   5.57894908962257     
   5.44280584115659       0.147831799519148        5.80860831342578     
   1.67492980383227        3.59190645017023        7.77351112396469     
   1.21053934848810        2.08652826541365        2.23403637629047     
   7.41271215712836        4.46516778888979        1.41444964051273     
   5.05035868218946        4.30134065310602        7.64952967129637     
   6.07130154277713        2.14487685267792        1.46539837506517     
   3.61596652604849        3.88795264560291        2.25205058309411     
  0.832544572456195       0.240552117707176        7.53029268531530     
   1.77846517755837        6.04664473606225        1.38428262127886     
   7.81081165947370        7.91077023245879        2.27838988599486     
   5.70170132161501        7.64064791207698        7.81402656767562     
   5.20696570971141        6.29794318249223        2.04235364120145     
   3.17006986197155       0.622416226030537        1.33798839023073     
   1.21579331159264        4.55231532657985        3.67180048312746     
   1.11565086421051        2.06315609327823        5.33976580182454     
   7.73570681343827        4.47220986881336        6.21714093492682     
   5.91633995837507        3.98035762777559        3.82765092927846     
   5.94082748111835        2.23904924281573        6.17591702456945     
   3.28326797328982        3.71371683410420        5.36593027778989     
   1.84191871845945        7.61259538258213        3.71082089909632     
   1.81888783886523        6.09016188938435        6.10885358135148     
   7.49114842532155        7.75223029910149        5.46636454015372     
   5.11774738430862       0.663503024651285        3.78626049858673     
   5.16186747809437        6.09444010889662        5.41048514258638     
   3.49272729988318       0.444804782950956        6.16412666430490     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.667411889313     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.149615312269874       0.498905964213117       0.312657441525362     
 -0.446399692141614      -5.751574210528666E-002  0.180557628693649     
 -0.650251324333851      -0.881458606171633      -0.402961868947611     
 -0.805109588113054       0.451781273793633       0.170392305193236     
  0.404218996738787      -0.329664216677142       0.517232940600538     
 -0.352599578747310       0.245630775403015       0.102794318045173     
  9.530855310886887E-003 -8.276322373152727E-002 -0.120512808108425     
 -0.414819116687914      -0.558289716060920      -1.379524162865202E-002
 -0.172994211005336       0.211049222858891       0.424138347382438     
 -0.673070804169419        1.39892562079010       9.219163231160472E-002
  0.687675272105705      -0.715721335426608       5.099714264483565E-002
 -0.158848796942816       0.420739537563907       5.866872443041110E-002
  0.328198285120776      -0.337391549933071       0.508196429672648     
  0.695748745388837        1.04778982518003      -0.463419793352874     
 -0.353600652077793       6.713607011228309E-002   1.10479269129587     
  0.535429783291185       0.239514361509829      -0.276219349223410     
 -0.175380882471226       5.780387307868227E-002 -0.102808253220993     
 -0.783916118318970       0.705311360201894      -0.177806574748316     
  0.915838779401531       0.189748733642255       0.367179250345589     
 -0.403819859099296       0.190912461644398       0.516961668988230     
 -0.653078053554129      -0.833045676529128       9.607654791007954E-002
  0.515616970142362      -0.411317506003862      -0.832979609480266     
  0.211035840725184       0.595759971542756       0.119894591640812     
 -0.269588934329389       9.578499741236837E-002 -0.453136074880953     
 -0.570344670372389      -0.321813386294761      -1.175219780978933E-002
  0.443336704057275       0.391252949873259      -0.114719915298758     
  0.104542462651807      -0.682757865649675       0.446534658149664     
   1.00136403915632      -0.424654187624854      -3.446912120111824E-002
 -0.384995998691168      -0.153900406114451      -0.534638689442264     
 -0.482904994947066      -0.722042613589257      -0.380563700211897     
  0.447064820797114       0.433762257662621      -0.358787196693995     
  0.544294469623654      -0.375369838440403       0.316582636459179     
 -0.469215074655321      -0.625385062788020      -0.509787942937996     
  0.531581599102359       0.334058746110008       0.254071616501619     
 -3.134592819432504E-002  0.981951417726850       0.421774973705635     
 -0.452586621910180      -0.292898756306490      -0.431175056108254     
 -0.334945718107005       0.369606599884675      -8.697371334047699E-002
  0.914995066614343      -0.504492134752920      -0.418111130180092     
  5.693654290580298E-002 -0.605965025294433       0.151597919990439     
  0.547719407256486      -8.515267265895904E-003 -0.482663713810133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.0473488658771       -14.0388889288049       -19.5625097083224     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.55383487405323        5.45263326643623       0.527442039651059     
**************************************************
     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
--------------------------------------------------
  2.324053136770540E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26449535984319       0.149694742488758       0.213333397864639     
  4.995369968896340E-002   7.91093919205625      -1.056118374153356E-002
 -4.125879116448001E-002 -4.493792976022169E-002   7.94147160930735     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.73263440153124        2.39839361803566        7.68640726804961     
   3.69668715230038        2.28608774933035        7.67589738248616     
   7.88522497241817        6.35890077930558        7.88346339689233     
   7.55423847532843        1.90503006858237        3.85867894643961     
   3.57018032401223        6.32258997615709        7.67706213563841     
   3.23648615862160        1.97654444736079        3.70901513918271     
   7.42009129577529        5.94801704337174        3.87906442570482     
   3.50027656568428        5.93393949524775        3.68410180015584     
   1.51985316518014        4.06978501043710        1.71855853782769     
   5.60485654972509        4.02385149734280        1.79064378655579     
   1.37410890510266       0.182889995657515        1.70750109108351     
   5.57551198695058       0.217359889561115        1.79885604013415     
   1.38543236797380        4.08452330306693        5.62074420669818     
   5.40999711736263        4.06404441987960        5.77695000688374     
   1.40353552560385       3.722697632741175E-002   5.58068232306896     
   5.44992561223166       0.154027674705388        5.79808081767975     
   1.66984942541087        3.60425698148064        7.76226110979900     
   1.20582807138342        2.12920389510710        2.23376899918859     
   7.40518043730129        4.46541998299980        1.39759001286992     
   5.05600559747428        4.30420355400468        7.61947319659609     
   6.07109862608748        2.13577515932300        1.47229822980224     
   3.60926620995352        3.87384634084487        2.26828298447410     
  0.838633999096821       0.249164438583758        7.51478310790282     
   1.76792958371159        6.04720355686761        1.37675131379139     
   7.79085435423499        7.87231575846499        2.28653382193802     
   5.71368479482667        7.64996838531591        7.82604391629834     
   5.21528406008663        6.30118815065644        2.03303605154818     
   3.20284971416312       0.623622700042826        1.37396280885894     
   1.22267750668958        4.55063709758569        3.64255473871891     
   1.12133957279807        2.05494406022113        5.32617956106928     
   7.70706647849707        4.45752780907263        6.19407641220393     
   5.88111490784484        3.96586980243960        3.86216108548051     
   5.92904344031228        2.20295042318668        6.16080653688174     
   3.27247284407277        3.69812875095054        5.36809211932677     
   1.86012010203799        7.61687296632519        3.71612978822844     
   1.80649043991022        6.07165554071744        6.09320880473907     
   7.48448657976995        7.75644419583997        5.44641241701979     
   5.14304863541865       0.649552117007439        3.75937636511493     
   5.14579093138830        6.07212420417441        5.40925961446032     
   3.51607947473702       0.437282283190040        6.14851012867044     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.813961211119     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.235012680474838       0.456401766008502       0.388128903580566     
 -0.532704562934344      -0.172455013296769       0.102562536177150     
 -0.571328827052708      -0.930604538311520      -0.352768334168133     
 -0.813333141153299       0.455982611430257       0.128705348786781     
  0.397848402384782      -0.252112494859462       0.541361838184144     
 -0.241965433471655       0.175811063155486       0.144369420538668     
 -1.031146757024788E-002 -0.172076390136362      -0.108787132536125     
 -0.393393257543015      -0.611524171591908      -5.590959037947942E-002
 -0.303796248460354       0.364928817913445       0.335108097429077     
 -0.735953542733754        1.37893077585924       0.244859874845767     
  0.300808401696094      -0.429130755266556      -3.882163633766806E-002
 -0.214002825113708       0.510794659461850       0.193917622065246     
  0.253904784003947      -0.172601901620921       0.461760269713012     
  0.783352239871564       0.902287622765614      -0.891366263846265     
 -0.210755253640570       0.203941980888887        1.05364917921112     
  0.485924011277003       8.680363403381294E-002 -0.233333532725570     
 -7.520323140231851E-002 -4.876178244278610E-002 -2.882708137336155E-002
 -0.690918725066585       8.042088291056193E-002 -0.279731480849261     
  0.860870282693323       0.141088017480062       0.433975785677397     
 -0.521678931674096       0.109345722178865       0.890665101406982     
 -0.597483917579400      -0.609572481699136       2.540297527436669E-002
  0.626635429092497      -0.308288620441945       -1.04635410646799     
  0.225823847806733       0.554853047478908       0.216592653410915     
 -0.107450831717650       5.761398812408985E-002 -0.496309806478509     
 -0.153715927103372      -0.130707625712980      -0.110324748145868     
  0.410124991621662       0.283240670455109      -0.291087396415582     
 -3.754664515903147E-003  -1.04426236674195       0.491598754134951     
  0.772639324733095      -0.409055449385853      -0.150935291088327     
 -0.422033571745901      -8.962147436247825E-002 -0.337586772421966     
 -0.549766877179284      -0.722771341289609      -0.322737015942561     
  0.536355252553023       0.393682009858143      -0.302010833704189     
  0.656528248431046      -0.346589400566816       5.833337943520083E-003
 -0.490871649153947      -0.392279381915315      -0.395100584338138     
  0.608027698070239       0.371982716507588       0.314100091895631     
 -9.931922188651861E-002  0.925343489584069       0.342157266122462     
 -0.414510663805524      -0.222790144572310      -0.394720091084655     
 -0.299282251890449       0.264080600822427      -3.119039800329279E-002
  0.769560868050626      -0.415391115800821      -0.352837057449231     
  0.133834793482668      -0.272517107178423       0.254801532894969     
  0.392912863429800       4.287451898418943E-002 -0.347382637577064     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.9225451885754       -14.3789062024292       -12.3845083213824     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.98305217358203        4.71439395112032       0.528533853474616     
**************************************************
     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
--------------------------------------------------
  2.323852450951676E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97649414088208       0.299539189715165       3.743677778175683E-002
  5.091818055845442E-002   8.19011421592226       0.143799475774839     
 -4.095855585339096E-002 -4.461092179545181E-002   7.88368246577726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77593637047464        2.54748879606263        6.98947105048781     
   4.04943915760879        2.29286706103855        7.00241281567713     
  2.419598015119636E-002   6.26177155393718        6.97586034560312     
   7.61085104776741        2.02866715678379        2.95420164201637     
   4.08263596307977        6.53638616621062        6.99984590670499     
   3.51145059393673        1.93177909212928        2.91153841638663     
   7.69237898764706        6.19110981310647        3.07429455124319     
   3.68782735870526        5.80006776210246        3.14638854108100     
   1.73429464140937        4.13366187472578       0.928072639748637     
   5.71829748244706        4.25307382428848        1.11515334026873     
   1.85144956249729        8.14423493443041        1.06745322072026     
   5.87952038518979        8.38734210295044        1.16205645555107     
   1.79760239833632        4.15035320416693        5.04140276685713     
   5.79949468515793        4.23140841200969        4.99062409486843     
   1.81484568412389        8.17909388649960        5.04605041196446     
   5.82064203434405        8.32322606132696        4.98948677790985     
   2.08295942591718        3.64371936219950        6.85135197387823     
   1.45526508918120        2.00131822182610        1.27542359849267     
   7.78777720819545        4.61249582862404       0.760939388498177     
   5.37693576374124        4.40986771063153        6.84558692520310     
   6.07109823015328        2.34118478052349       0.794784313761180     
   3.78580370388721        3.77913396330963        1.29224283350429     
   1.23680630837733       0.292884875573661        6.77201693156644     
   1.93388321646888        6.16571708495387       0.630817782298069     
   7.75129030882637        8.11649246027969        1.54022150728845     
   6.09598530144081        8.02393424086249        6.99527476416065     
   5.44004146094451        6.13421268446938        1.38834874335199     
   3.91721920976096       0.443846554328069       0.659976004909365     
   1.67246935107501        4.67282240657483        3.07571497518930     
   1.40902728896237        1.99073887249364        4.65130881028548     
   7.96287180408604        4.71025142555220        5.26761728427824     
   6.30745074591141        4.11124336036071        3.09473043597055     
   6.04489032436973        2.33112581866766        5.31764787638162     
   3.63222796160625        3.78776656432330        4.46062818273486     
   2.38161390307746        7.86479207311240        3.05677158901986     
   2.20253760509879        6.39473697873873        5.38701416349582     
   7.73234909179008        7.92411113614171        4.66902957372843     
   5.56184875974000       0.584825400322968        2.93973271704645     
   5.48159691256476        6.20469968759100        4.75543758206425     
   3.83276140713386       0.448253935017041        5.11774311471714     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.821873030829     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.06484885641162      -0.100720398854577      -0.633099624333320     
 -0.475924980207476      -0.202520776924008       -1.01258233587091     
  5.246645614604432E-002 -7.620923170891074E-002 -0.577917136237019     
  0.235993986963140       0.244467118081192       0.506508020546106     
 -0.372438136418216      -0.372189329847606      -0.184802676260675     
 -0.211520664400644      -0.406915377027508       0.614192560956666     
 -0.578912711461998      -0.201200438211925      -8.347460005357818E-002
  0.337001035232868        1.20021334545652      -0.543394958618983     
  0.979296634866978      -0.306872098597454       0.765305150319716     
  0.867069410758175       0.209998727440282      -0.237367721038314     
 -0.130218709078312       0.463121983792037       0.146041077125040     
 -0.398459189093276      -0.392496463609452      -9.706833413615164E-002
  0.881102545392987      -0.758554247298228       -1.40934901133117     
  3.834602952422708E-002  0.404340519227682      -0.389984408939007     
  0.195027320974632        1.39350859789983      -0.591597946541286     
 -0.219709286492929       8.885843653840179E-002  0.177747337496465     
 -0.312537011173081       7.179832414342252E-002  0.701854495292323     
  6.322125710629820E-002 -0.101030853435987       0.228196090529656     
  4.753490080205667E-002  0.118166966005879      -0.410960142685562     
 -0.141651728694227       0.329418843240931       0.979801095230239     
  0.188165551442605       0.108371130830293      -0.200151699441909     
 -0.715665768521192       0.276202997759313       8.344531941660942E-003
  0.191029069863057      -0.450899630182312       0.995581970808737     
  0.742083921276987       0.412806240194941      -1.606363186738505E-002
 -7.203492175115844E-002  0.106802506300126      -0.422710329734666     
 -0.237475153092247      -3.852948130167878E-002  0.527732079477202     
 -2.983789218908034E-002  0.312793940748885      -0.364854184722942     
 -0.177904621659488      -0.153984665169591      -0.460269473662649     
 -0.761366729866629      -0.674012769293161      -0.390696380954819     
 -0.268959093215459       -1.01704756718221      -0.897024928963547     
  -1.20087965476354       0.419080202220085       0.987650120608708     
 -0.351873785596736      -0.451762965090511      -0.152158288518339     
  0.387438657893663      -0.414448965413365      -9.130888249378567E-002
  0.762798277794223       4.016060834470970E-003  0.820007326235719     
 -0.815636401074429       0.506444487978561      -0.142595106144179     
  0.218228602672484       -1.33018077322305       0.494197408320136     
  0.220796240825607       0.796709358177746       0.341624984049715     
 -1.258966551408393E-002  0.222013863688563      -4.177264012549014E-002
 -0.178033238114585      -0.310358066044784       0.238740444186085     
  0.199451872627387       5.735905539961474E-002  0.807247300952497     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.65312931418868       -24.8834501232111       -10.4999193483746     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.22955633518267       -10.6384406271158        4.28834707690739     
**************************************************
     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
--------------------------------------------------
  2.323852450951676E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98105638128539       0.305886599072310       3.482411352989502E-002
  5.084847091135849E-002   8.18951463168736       0.156576988703013     
 -4.097325474039628E-002 -4.462693141504692E-002   7.88651170023873     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78939462274119        2.55228923728479        6.99230896007830     
   4.05522141659415        2.29980408371291        7.00078481521693     
  3.000063536276618E-002   6.25429314079161        6.98667431854144     
   7.61906833216620        2.03237947064893        2.94948835436352     
   4.09255699401768        6.54108234999443        7.00000490425914     
   3.50727447783366        1.93975089410883        2.91620517471278     
   7.70023511413539        6.20315599000676        3.07327811218440     
   3.68654161145150        5.80407830210717        3.14705839275273     
   1.72308538597398        4.14340379454008       0.931674819111656     
   5.72740059117459        4.25256113328605        1.10466821490668     
   1.86031596362612        8.11504198866212        1.06614666248515     
   5.88961425715025        8.39485853081360        1.17791298173612     
   1.80945831089651        4.14575594102288        5.04000324745985     
   5.77986069413747        4.22945008535299        4.99022427341128     
   1.81530997249631        8.18275903039553        5.04736807667468     
   5.80328661320285        8.33409580629916        5.00308544918537     
   2.08501072742596        3.63113821532106        6.85443380396445     
   1.50505469968776        2.02402479474308        1.24370973078365     
   7.83464696607375        4.61656890298169       0.744671351481444     
   5.38647164725595        4.39753005504357        6.84428432501216     
   6.08586373178793        2.34351541362428       0.789531580520111     
   3.80640265003265        3.77635330114762        1.26253353309362     
   1.22703966423008       0.285998910872719        6.78495353209183     
   1.95673883298153        6.13385066124627       0.634905345324002     
   7.76236420865053        8.11510872582933        1.52412863372429     
   6.12828873671828        7.99333462987376        6.97351853696746     
   5.45924569663188        6.14157129889226        1.36086465145295     
   3.89580044977986       0.439215830286956       0.659833721512642     
   1.68489213595531        4.67469960038747        3.08164936472414     
   1.43889542484403        1.94755643650014        4.67472133184966     
  8.005678299467103E-003   4.38378459170798        5.23683648441330     
   6.31548711511126        4.08783488822213        3.08934873568233     
   6.04008770187685        2.33829625118147        5.33288783526528     
   3.65856000509824        3.82956434327115        4.46563299403999     
   2.39628058298504        7.84100677966868        3.08122946227395     
   2.17640813786535        6.36072569911753        5.39457255370717     
   7.72141562698685        7.92566135448138        4.67998509346046     
   5.58719311287614       0.595919233404511        2.93122559214420     
   5.47020004343126        6.17112142765183        4.76289425581813     
   3.83515682773319       0.468115680942008        5.13298008103463     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.736529825255     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.13305976881703      -0.126872416465919      -0.724343669725508     
 -0.641632206304055      -0.244580637584327      -0.849542454875578     
  0.124089811005258      -8.779838252814179E-002 -0.794833180838002     
  0.290296983415683       0.250569012888411       0.509883657139570     
 -0.418307746399078      -0.470432495451611      -0.167860792786092     
 -0.154898443127579      -0.387171053541633       0.436768719126953     
 -0.581616657338592      -0.289093674764467       0.147669734818186     
  0.458007214986946        1.24390257732184      -0.677361643762149     
   1.62742760791154      -0.595338846411699       0.638742232657484     
  0.855179470154699       0.274235335326155      -0.176771840815371     
 -3.533404075632012E-002  0.736425129827731       0.212011411082300     
 -0.631918373018051      -0.493776549504146      -0.439098618802565     
  0.921730399882903      -0.589232765639513       -1.13619706709939     
  0.282361474251924       0.250510986652319      -0.442953701405401     
  0.173601864865868       0.772103939274566      -0.178410591976501     
  0.181969253582593       9.221004866006148E-003  0.103858482356327     
 -0.288422802140401       0.118627240492491       0.540230333731742     
 -0.233314199982820      -7.717302264260686E-002  0.544335079831817     
 -0.513356497136743       0.136866008076549      -0.289774448615386     
 -0.118519815925271       0.456509309404368        1.10008242726804     
  0.234856214650787       2.814362901229444E-002 -0.165187501437205     
 -0.877545670503521       0.281000038588249       0.247601140505858     
  0.266119799388301      -0.566953893033706       0.874048330862529     
  0.662912664939333       0.414617540871573       2.368837933536265E-002
  2.380152236620463E-002  0.128058681248170      -0.253951782213746     
 -0.579255818244987       0.155256919838511       0.763178942220846     
  9.864066301873507E-004  0.235879645736229      -0.225923172520446     
  0.248471370099609      -0.192205601652920      -0.450933336522536     
 -0.897714334640073      -0.790209156375073      -0.445796277621072     
 -0.344120755695415      -0.595122757101909       -1.15754307509199     
  -1.47525050268977       0.388153803953665       0.873649213337749     
 -0.273461500421547      -0.294560532482205      -0.201948089686465     
  0.414699802492559      -0.465537524222640      -0.217413213240181     
  0.623727821855713      -0.355471373330129       0.748668053826306     
 -0.899938216318485       0.695657467542233      -0.340001778156958     
  0.311593514580315      -0.863604769156214       0.475160176018384     
  0.146484749105072       0.746805939547211       0.150844343401520     
 -0.197250241319770       0.241930918923768       0.127486366156566     
 -0.132808862189075       2.044648023931614E-002  0.150533803958953     
  0.285178477790808      -7.953846428383128E-002  0.693121823719616     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.94921003579748       -25.4707942681255       -11.4582097572261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.75320091979520       -10.8917982385746        4.77227061461180     
**************************************************
     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
--------------------------------------------------
  2.323852450951676E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02894591960273       0.310229624377051       9.240386356931758E-003
  5.040721376456831E-002   8.16367113804168       0.210504159214247     
 -4.094266110764559E-002 -4.459360967971041E-002   7.88062305301867     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98953851318191        2.53279417076386        6.93317499710007     
   4.08091974979941        2.30915979210009        6.92001068515375     
  9.287027177221573E-002   6.14954292801782        6.96554834608056     
   7.71670066337800        2.01782542159886        2.91567175780364     
   4.14313417069203        6.51680837992995        6.92895227198499     
   3.45689193641845        1.94768885144911        2.92525026971190     
   7.72442589435870        6.21272541726631        3.02541912999701     
   3.70175078661352        5.90210242274189        3.01634068813248     
   1.93459586113140        4.04871433130045       0.970689362718339     
   5.92127829009702        4.24935513546246       0.971759846028000     
   1.95887497227595        8.01983425983915        1.07538984073993     
   5.86133464072148        8.29734695425385        1.13497192070117     
   1.86132080742695        4.03719794319572        4.93730157689788     
   5.80695310408280        4.15572977243859        4.93565518855632     
   1.86259929261864        8.06509196881218        5.07998789276729     
   5.79453995815642       0.210830524944758        4.87967812928428     
   2.04534962610140        3.59524929673981        6.79895640067475     
   1.55050437231126        2.15449363854208        1.35702174219332     
   7.97152834085533        4.65997806961756       0.633633803361061     
   5.44013020188156        4.43250930504275        7.00064003810752     
   6.23395424767932        2.24795608674051       0.633249344916864     
   3.72900692791846        3.80623922558892        1.39479211231450     
   1.39659917562986       5.801929267139670E-002   6.83447176131016     
   2.38194612371414        5.98379577461830       0.731829343740822     
   7.90758227741792        8.02706379353265        1.45140572596500     
   6.05945127393570        7.91917003403036        7.01355916084029     
   5.64899540147433        6.22547240176916        1.34875908614616     
   3.91114030490649       0.280110200388453       0.535675700317425     
   1.52932365065995        4.32653082057325        3.01670392303847     
   1.50854283954501        1.90931010326098        4.28873944936724     
   7.81933043940982        4.54497276228353        5.37326362519210     
   6.22210583900313        3.98614993194718        2.87982495749519     
   6.19196131276390        2.30094418413047        5.27496887498730     
   3.80470560852766        3.72058529723251        4.68719373934766     
   2.17917485115239        7.85972433264882        2.96885747486932     
   2.14752925104158        6.21958497463468        5.29687972354222     
   7.74241288789500        8.06758272613208        4.67158626962258     
   5.42642243126001       0.619057874641731        2.95767173736516     
   5.39600527893247        6.14062635307493        4.61644674560898     
   3.84874652659805       0.450394753870999        5.34784092825547     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.017453237466     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.506925938206847E-002 -0.192312199078349      -9.796643532854599E-002
  0.250470013720364      -0.252387981027584      -0.159183624913659     
 -0.338640304205841      -8.525151155430831E-002  5.923350235219647E-002
 -0.674438887991797       0.103271676486776      -0.356474549726827     
 -0.695310874907258      -0.812216032617606       0.238921942319192     
  0.551520447027311      -3.384979490266249E-002  0.114600095712190     
 -0.676997287911837      -0.472161047152628       4.768662846765122E-002
  0.273384674097712      -0.139495798940096      -0.476911029672406     
  -1.34630446414337       0.463499267103809       0.243039265768712     
 -0.141783134948202       2.877840724607340E-002  0.902576755519688     
 -0.617903284238556       0.559903442596252      -0.125828273322643     
  0.716303553739096       0.115911301084256       0.551127337882620     
 -0.800100034970004      -0.177502491106338      -0.183030246155445     
  0.323717998102060       0.796397892201047      -0.232570983446226     
 -0.193599581440616        1.37448557673553      -0.947220664852678     
 -0.252062793162196       3.665426099880347E-002 -0.604681393830087     
  0.124294100060094      -0.193037225576869       0.675181586757318     
 -7.133228600814943E-002 -0.628800882856887      -0.968801254334506     
  0.733621100010142       0.118027166787407      -7.310575135785263E-002
 -0.196000687772355       5.040092895789174E-003 -0.397481322233219     
 -0.181718010227206       0.164894692357051      -0.182396134363911     
   1.01820111968568      -0.308390550156571      -0.154826845031059     
 -0.150320532756109       0.467785286396054       0.166804510545748     
 -0.651573623466399       0.121911560590081      -0.173071228550374     
 -0.399907064560496       8.769571195465260E-002 -0.172538659406740     
  0.908416915155006      -0.139760429302943      -0.458075709641648     
 -0.220285341634319      -0.152987937786143       0.249733034392460     
 -0.452328890331899       0.510225998413658       0.182370390274856     
  0.375965234454433       0.928702293867960       0.134633556207491     
  6.744816895124922E-002 -0.734164969922618        1.68665158229635     
  0.609461245105456       0.475152637133125      -0.283303179392907     
  0.324518312997001       0.160877773068380       0.334328211538386     
 -7.450389101458994E-002 -4.637078685115221E-002  9.959095988849624E-002
 -4.284090326576737E-002  0.175636747817195      -0.283709407964521     
  0.467031922825273      -0.384913765870741       0.804710622278470     
  4.274715553853960E-002 -0.786831764025806      -5.962651017017119E-003
  0.198786877268638      -0.305196305248003       0.134830149734629     
  0.642273090838500      -0.359798144283504      -7.815447953633758E-002
  0.484750444308409      -0.420558480705115       0.406955760921668     
  0.121142931989457      -4.490291489795353E-002 -0.581066029310299     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.9334082240072       -34.7728883144553       -4.70759148939117     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.98795465133926       -10.2477299230620        2.86232834099296     
**************************************************
     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
--------------------------------------------------
  2.323852450951676E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03378449950791       0.306866105903412       9.869688289423785E-003
  5.035657788841173E-002   8.15747829242989       0.212747279692376     
 -4.093172780738132E-002 -4.458170143264751E-002   7.87851861682161     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
 -1.837719655765711E-002   2.21889216139387        6.91645343286958     
   4.08105659809469        2.30328444678501        6.91257565656582     
  9.924371164047537E-002   6.13469688364613        6.95595198881107     
   7.72698130101334        2.01298432406962        2.91474213370785     
   4.14205463468636        6.50482115110355        6.92283134419334     
   3.45223062898313        1.94597375572933        2.92395810144116     
   7.72200270660362        6.20259440984454        3.02276501999407     
   3.70418623885990        5.90988713321832        2.99334586916096     
   1.95454548415004        4.02859973802168       0.972701875436042     
   5.94213671092397        4.25206951148648       0.972134266940555     
   1.96554831315380        8.02470748136681        1.08644420947649     
   5.86024589098002        8.27932324836330        1.12401741378268     
   1.84232355407110        4.02464183212455        4.92771043613640     
   5.83581885597549        4.15111602461259        4.92760763798762     
   1.86498505006679        8.05085570829475        5.08070775862777     
   5.81435680276034       0.214576974223096        4.88726661154041     
   2.05126682399331        3.58167868846943        6.78689262492464     
   1.51342175487780        2.14517404241809        1.36104303894486     
   8.01900679477064        4.65892203316353       0.636025756908082     
   5.43892146642991        4.42008064909989        6.99288496481902     
   6.23448028685406        2.23791089122293       0.605997643733325     
   3.75443555201904        3.80195431258990        1.44268641570153     
   1.41604764923593       4.707706545466334E-002   6.80461630151638     
   2.41396176106667        5.95505003607394       0.751689628511222     
   7.90130838104945        8.00667723032702        1.46729528420706     
   6.07740771295437        7.92980829606070        7.00598356977427     
   5.66104361026157        6.22988220488138        1.41200591173482     
   3.90561088484659       0.273684336197772       0.533563385538192     
   1.52718987149380        4.31617191955137        3.03589187867746     
   1.51431264331907        1.91457938814831        4.28649187638024     
   7.81382880171598        4.54257566399580        5.34963783810565     
   6.20708324151289        4.00582119041346        2.84589625687495     
   6.20729578526381        2.29289934476320        5.26996993089662     
   3.79855046766613        3.69039026926250        4.70391069598934     
   2.16484876624821        7.84303585132758        2.96704553823739     
   2.15202946834801        6.20411455583769        5.24487066411785     
   7.76673939046305        8.05505557525638        4.67244560809561     
   5.39619237705433       0.596612256203348        2.95417379583112     
   5.41002238410548        6.14321751578609        4.58885304947565     
   3.83797078795343       0.430354003269549        5.33828002170207     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.875041010724     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.216266564929093      -0.292747864905809      -2.819490145195989E-002
  0.357445972985724      -0.189455861870891      -0.263441683400532     
 -0.259337831555038       5.953449252860894E-003  9.524353822552718E-002
 -0.796973631056226       8.067170055306705E-002 -0.384789706203531     
 -0.693837257492276      -0.778220925708452       8.380997520921898E-002
  0.664547423930448      -6.048307943517318E-002  0.248581701863796     
 -0.595248998345720      -0.473251460906764       0.117526833835938     
  0.285885744863923      -0.260149564407057      -0.208077879189235     
  -1.27014699909096       0.675079026037312       0.368224908158953     
 -0.279551326119009      -7.132809313334114E-002  0.619052750938415     
 -0.771648418083576       0.374239692901262      -0.393126291822968     
  0.778240712337949       0.254361070956010       0.788995870710515     
 -0.386034255833096      -0.168240418807561      -0.217747305823597     
 -0.165045588361753       0.819582706424047      -0.306008266666858     
 -0.135320757580977        1.35278898362705       -1.21722852505581     
 -0.481631218455687      -1.983682729267471E-002 -0.921208721389338     
  4.657944864491236E-002 -0.174293013869820       0.607757892877125     
  0.176006274203999      -0.672734086648967       -1.03281593300604     
  0.338612364767467       0.144508567099916      -0.180654738080912     
 -0.121164787541271       0.206400100723530      -0.204961297287890     
 -0.101973200739114       0.157381307085383      -6.538842354686020E-002
  0.732902673886087      -0.369195762531319      -0.444108982807569     
 -0.241086972603148       0.396479074805467       0.579421972122157     
 -0.663087091302003       0.340482391978971      -0.381386842254928     
 -0.317504128950471       0.219334774069292      -0.378297020058250     
  0.786119680989925      -0.374590076649311      -0.325937684504632     
 -0.172948335247343      -0.102136232163029      -0.261292436200872     
 -0.362486168581529       0.469082143929766       0.120281591459581     
  0.311596208343581       0.869192868781667       2.902808915278470E-002
 -7.888278766555777E-002 -0.833258494970535        1.72090095566296     
  0.685991396446244       0.454318891609571      -0.125838148616834     
  0.594634677374025      -0.145137560232872       0.724775457569818     
 -3.314657633440382E-002 -8.220742995465712E-002  2.238341555473738E-002
  0.110780746211803       0.251340235285175      -0.306717195873019     
  0.466264013827180      -0.222976475761128       0.868172912527335     
  1.729012349174764E-002 -0.757946256952770       0.318393574258909     
  0.125115681845817      -0.212139470515496       0.173859231500965     
  0.863344212526484      -0.273858151301015       3.261678193707590E-003
  0.549603764268738      -0.481331965306005       0.667422381529525     
  0.246291982068128      -2.917736302734774E-002 -0.475846978874561     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.9841327582042       -34.1432756067650        1.74710062465801     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.66185980299506       -11.6209053542075        1.36222739461034     
**************************************************
     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
--------------------------------------------------
  2.323852450951676E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05570252607316       0.286541189619282      -4.319301661898579E-002
  4.998748435010805E-002   8.06181869118507       0.167339108882275     
 -4.077516317304176E-002 -4.441117558004985E-002   7.84838313385015     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134320985546311        2.12020284060856        6.81551153027338     
   4.11911864889632        2.22653213357714        6.73687655804265     
  0.146916644763438        6.01546447340803        6.77223368854513     
   7.71846314395080        1.92631850518387        2.79423600335591     
   4.06124711777732        6.33739985907892        6.77015186036199     
   3.48867856748642        1.92301337759413        2.91104359688080     
   7.63492452584063        6.08680316892072        2.91766792598083     
   3.74799186883106        5.94186907537940        2.73888306689186     
   1.97784322845964        3.97941278914337       0.957644026774822     
   6.01267379118046        4.17311698314330       0.931856627121486     
   1.83482966901217        8.02303803913597        1.00220858249105     
   5.94116834505112        8.21090589276324        1.01788874859278     
   1.84020078454550        3.91678576277441        4.82708447598179     
   5.94234088763177        4.15709494755932        4.82125611090379     
   1.86222919270890        7.92029935690179        4.91032594671843     
   5.96677904624811        8.22987515383515        4.89232830706147     
   2.15292703640222        3.46189049259232        6.79948523366989     
   1.53322617178079        1.88723915384168        1.13876188445961     
   8.07417178352182        4.60367221130035       0.541890855242579     
   5.55604000538367        4.47247067464923        6.89796724311722     
   6.25381288860652        2.31794455042387       0.560774054628023     
   3.81761036183438        3.63205745388073        1.25792586154877     
   1.47941787737154       5.691316003278679E-002   6.80810133104269     
   2.41212610444874        6.03320980229666       0.647241321160284     
   7.88266045901139        8.01140632720089        1.34254267458522     
   6.23957352296430        7.68321354256852        6.86760292743442     
   5.63231234989721        6.04786072511032        1.23504503228488     
   3.99649813037103       0.422520850312074       0.554087898781773     
   1.69621703305917        4.33667105781848        2.79556941136157     
   1.41574275743089        1.81749476760623        4.67663162240676     
  3.126014531485478E-002   4.35599622992773        5.14390445692555     
   6.63324571663833        3.89457410386825        2.84681368699923     
   6.33226348003600        2.31779563374012        5.06623397304550     
   3.78547370256034        3.59876629136127        4.46271321594858     
   2.28669582744433        7.88315289854167        2.89492314241240     
   2.20945226456084        6.07079040173878        5.24855628437865     
   7.81914833386678        7.89313385129685        4.54850506405324     
   5.65517032081798       0.542651336615920        2.80101869962152     
   5.67169964963749        6.03012685432598        4.60419113878475     
   4.02627489994602       0.317525763594256        5.08020912676109     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.002233635256     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.922041617060645      -0.218535786948696       0.161475689370095     
  0.730007055740716      -0.149361325525155       0.586400887312611     
 -0.672098403417610       0.328441211453885       0.946956831550488     
  0.427290284006538      -0.222707825636447       6.650987856900326E-002
  0.778300874184792       0.195873294038331       0.456026513588909     
  0.888415895655439      -0.684421765821093      -0.869077618393956     
  0.644262572598254      -0.220511736128686      -0.380846587776773     
 -3.827510978722226E-002 -0.361753875951542       0.507517242005525     
  -1.13349735691164       9.260501190363139E-002  -1.24998912939910     
 -0.103405243670313      -0.310861023224176      -0.422277592857372     
  0.905030597386440      -0.271292241910832       2.598007034870749E-002
  0.171043692902044       0.121887608877381      -0.760860866261721     
   1.08481266624784       0.521599489289625      -0.435915307927776     
  0.167249773909081      -0.179689048806097       0.244482718148035     
 -0.120233066966662        1.07380969911325       0.493389575119569     
 -0.209697986473589      -0.492706055553970       0.798567509065242     
 -0.134403293590649       0.662019626055278       7.652872882592207E-002
 -0.113152716277997       0.348417161196839       0.268074399886483     
  0.838342322425377      -3.814042596752636E-002 -0.182893278321689     
 -0.333169845529275      -0.607116194733683       -1.13476265267270     
  0.315098316077558      -0.499839052800374      -0.302641570270903     
  0.479459939332758       0.283719728233986       8.486306869781998E-002
 -0.108216507527408       0.189603437676248      -0.694680126641003     
 -0.359240647846507       0.353632915400461       0.250649850734728     
 -0.210193110781729      -0.426487058853612       2.660220824901223E-002
 -0.343677881979848       0.633446540164537      -0.112775422953809     
 -0.242413443735210       0.218414959987746        1.00493519518336     
 -2.192880399962024E-002 -0.230390177957090      -0.331273679587196     
 -0.123047446322432       0.260060076515823        1.43278887462237     
  0.470419608349940      -0.117000866817943      -0.920378102056570     
 -0.471470773228907      -0.414870278607383       3.921191455655825E-002
  -1.41236391983644       0.994383153612826       8.048833952287621E-002
 -0.203093354755681      -0.606410133835518       0.511839604550928     
  0.144115539766695       0.600501892424800       0.644381755114224     
 -0.113500848530318      -0.670465740531926       0.586686607270466     
  0.165694204789246      -0.366733496598369      -0.614393837624770     
  0.679141002999202      -0.127672415707253      -1.435895037295895E-002
 -0.377077668614338      -4.532811501826410E-002  7.379345386972291E-002
 -0.554347100628113      -3.086092404897144E-002 -0.942912231334177     
 -0.606439985992186       0.407713752015336       3.580649649276735E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.08435391746771        13.7589499592631        2.91736511681726     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.164449210810139       -9.27556096529347        4.64927422326367     
**************************************************
     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
--------------------------------------------------
  2.331693605405607E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05524574659039       0.286718612655025      -5.511838738402316E-002
  4.999647432609043E-002   8.05355342736262       0.155492580250098     
 -4.076203537421855E-002 -4.439687714608134E-002   7.84585630166090     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.140706739020622        2.10414367011717        6.80566449159318     
   4.12921286945053        2.21823424643189        6.71523707691659     
  0.150008726802484        6.01113973325059        6.75107353397261     
   7.71173024162779        1.91510652063242        2.77414333774687     
   4.05224887820713        6.32255419496720        6.74566679164340     
   3.50185441040185        1.91902797853073        2.90365120190535     
   7.62590047121913        6.07951326150924        2.89516129264246     
   3.75121196452817        5.94151120668110        2.71159950364756     
   1.95871270862781        3.98872995921696       0.932885668993953     
   6.00731699457190        4.15320605785706       0.913477127785062     
   1.82063706796217        8.01484959565597       0.978279485300958     
   5.95078092046015        8.21527883947624       0.984998357427929     
   1.87462142414145        3.91545826048201        4.81410551424498     
   5.94332477108720        4.14288081554681        4.81958806325830     
   1.85842021633946        7.90114277339405        4.90174520299953     
   5.97447051077314        8.20291814365963        4.86438801700455     
   2.17287012576690        3.48297769565183        6.80439874436884     
   1.56579019858890        1.88400753413491        1.15984066158729     
   8.05771484659492        4.58061311295485       0.537049717780243     
   5.57526406512939        4.45493104591475        6.85592139569518     
   6.26065601872733        2.32962809555386       0.570693730485398     
   3.80498556952172        3.62804453047763        1.19866214744909     
   1.47911085317562       6.801001078530866E-002   6.78268457825410     
   2.39667060886010        6.08403901018737       0.638469655735507     
   7.89746574699528        8.01005213873175        1.32659060536212     
   6.20174168324256        7.67033103015034        6.84434373776435     
   5.61661844964935        6.00031617998525        1.19469294578772     
   4.04991206232073       0.437303112920871       0.555307950517670     
   1.72929857156980        4.32383765174813        2.77322211445589     
   1.41326157003906        1.84547000640570        4.65694314334732     
  4.924511297969122E-002   4.34779326387030        5.14210156754776     
   6.64645663814757        3.90212074764999        2.80828908041732     
   6.32632557437076        2.31610712080684        5.04762943563636     
   3.77441859212644        3.61388441532243        4.43360099599070     
   2.31627620449483        7.89601446127390        2.85796283787608     
   2.22441372361537        6.09360281077923        5.25696357979316     
   7.80626721408923        7.88337544551064        4.50044268886557     
   5.68064739458100       0.568488850458033        2.78463558631464     
   5.65904337488375        6.05254224525993        4.55260625137088     
   4.03340246254414       0.333771804602072        5.04724998360143     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.856814835388     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.835522215850207       7.268608790442226E-002  0.121229774853085     
  0.660429459434842      -0.161427909300156       0.736743226475054     
 -0.819632767839174       0.193003725785897        1.08477369342768     
  0.657075552149330       7.088655387524554E-003  0.107700063656742     
   1.03377606902873       0.225386384861609       0.616838919913097     
  0.796636748135549      -0.649228474724129       -1.13439683910411     
  0.657014840702212      -0.328034067777915      -0.521684649328132     
  2.524390731145304E-003 -0.340472263579118       0.465482659298405     
 -0.768060463608523      -0.131433962270889       -1.01146152925255     
 -0.144262955963282      -0.105116944888967      -0.453781179487087     
   1.11863966282315      -7.720506646246311E-002  0.234637979275468     
  0.338914243155291      -5.091769623509199E-003 -0.579709079652087     
  0.473149894617943       0.543486527355527      -0.389181328613505     
  0.205415453218146       0.381249500703784      -8.949597629465308E-002
 -3.768112982696560E-002   1.81310495613900       4.735437379776698E-002
 -0.607109596833193      -0.312190774025922       0.683091569344503     
 -0.306995378872013       0.594787786839792      -4.885857991894021E-002
 -0.311882053738419       0.290421767529020      -6.415984864217518E-002
  0.906257683611878       0.159664374328988      -0.414284453930053     
 -0.394866766293812      -0.554837043200973       -1.15985693785864     
  0.407453890466234      -0.885114775511183      -0.544792241731826     
  0.659024097633847       0.336064814481771       0.206277480505145     
 -0.149873093198862       0.218065402445980      -0.656348146996581     
 -0.394600896265692       1.944070484207452E-002  0.126205278258299     
 -0.500466173367323      -0.510481882064975      -0.119151827239425     
  3.212974752664456E-002  0.587074771364798      -0.128680513577066     
 -0.227141234755554       0.666569284860433        1.07640695337009     
 -0.417803632133959      -0.205181933768144      -0.490770007578132     
 -0.243977127318706       0.442730420823431        1.39508228230064     
  0.498431253214315      -0.341231765735298      -0.724162321586818     
 -0.326957476257883      -0.338587839644481      -2.197930451636592E-002
  -1.49106072657320       0.881548900118846       0.476113226302104     
 -0.141654462445993      -0.752909106659025       0.586480047038639     
  0.401540709468217       0.610361216018306       0.787414031262615     
 -0.207851507783871      -0.873143511179362       0.951541964072801     
  2.637088641733051E-002 -0.969708571043883      -0.732128263252653     
  0.929681465224239      -0.179057201566861       0.208971162116040     
 -0.485650739935679      -0.213213214964357       4.379484605059747E-002
 -0.446434594727747      -0.470278971143739      -0.759761652180971     
 -0.560016698530154       0.356197482618558       0.131957925779447     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.8643132480101        20.1761157366531        5.56563498706428     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.299922580986056       -7.24547493089834        8.58878998198647     
**************************************************
     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
--------------------------------------------------
  2.331693605405607E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05632313732626       0.287372975632542      -6.778400412511060E-002
  5.000380742353255E-002   8.04575084469068       0.144532794305489     
 -4.074912310762083E-002 -4.438281346381982E-002   7.84337095500607     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.144969682903338        2.08941783784486        6.79680007296730     
   4.14075571091791        2.20947189235560        6.69474910602277     
  0.151194161384557        6.00806236838523        6.73253345663038     
   7.70685680536578        1.90408289729380        2.75461316604923     
   4.04485144148433        6.30922808734379        6.72340266614183     
   3.51708223120007        1.91496848549597        2.89385324080062     
   7.61992838246403        6.07323852069013        2.87128305299590     
   3.75472694043359        5.94062085573888        2.68584360199901     
   1.93653294582783        3.99891848217765       0.902897866164362     
   6.00220295645661        4.13506353671673       0.892345043952064     
   1.81267609091201        8.00805601950158       0.955528080570313     
   5.96215981442248        8.22234453952842       0.950380398882319     
   1.90873307196551        3.91745538483933        4.79901997339268     
   5.94606618585088        4.13120844644442        4.81611681840635     
   1.85310918089663        7.89156316646020        4.89460418160651     
   5.98112255502077        8.17612728411858        4.84113564429878     
   2.19020129630910        3.51354633693897        6.80947247333520     
   1.59313775945655        1.88598043033572        1.17769566327573     
   8.05707886724829        4.56269018453415       0.526053123677301     
   5.59132567398523        4.42902818455057        6.80043437007259     
   6.27286820074591        2.32891411422901       0.574563181791691     
   3.80358351520644        3.62788565331597        1.14324643093559     
   1.47589817991913       8.265873959188963E-002   6.74938778884890     
   2.37827272504578        6.13455794938080       0.632558663994697     
   7.90639397090991        8.00321608839861        1.30960238395939     
   6.16691781502212        7.66629729790244        6.81577472018845     
   5.59896400345604        5.96146525726498        1.17149932174833     
   4.09941930952874       0.451343425983913       0.549545726237104     
   1.75924644759817        4.31742630138669        2.77148106108990     
   1.41790185503486        1.86528270484358        4.62731860185488     
  6.286096084119118E-002   4.33632070839518        5.13949622071065     
   6.63902599330119        3.92299425304338        2.77337564417737     
   6.31937152903917        2.30444381075468        5.03509507001879     
   3.77229618769225        3.63685866807439        4.41454222393997     
   2.34071592836820        7.89562868756135        2.83518214306771     
   2.24446053331148        6.10604513475786        5.25504477687570     
   7.80794868495052        7.87463653530076        4.45525304275840     
   5.69840478190567       0.588344185972377        2.77069575953614     
   5.64013739533268        6.06684135093984        4.49169675663753     
   4.03172153149694       0.354269265415845        5.01260874847853     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.790325382943     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.757652678226473       0.358107052946170       3.451923291899341E-002
  0.541736305011115      -9.908597043447559E-002  0.817110475802416     
 -0.859442172627947       5.734907092908933E-002   1.10191797214686     
  0.785679015421620       0.337039726795058       0.137891243318536     
   1.19409152785532       0.195404822127250       0.729932652389765     
  0.685669070697727      -0.541790636336593       -1.29133885781882     
  0.688741008911773      -0.421909352647357      -0.606366574000319     
  4.678076763565469E-003 -0.372469022601059       0.519489082311654     
 -0.209212025719167      -0.293837471349203      -0.458058870154957     
 -0.224633532384560       9.276178003622909E-002 -0.473475025554740     
   1.24292652172922       0.214672809704878       0.451107790096621     
  0.560720287804440      -0.136063697224392      -0.344786395356396     
 -0.103443937260575       0.570556512365540      -0.307426573672237     
  0.222934637172487       0.683451409854376      -0.454865876349982     
  0.121790504466600        2.18204840041051      -0.365385491205029     
 -0.915997646875412      -9.518450991349722E-002  0.470490158037120     
 -0.423422128537061       0.446734646244037      -0.384593890654997     
 -0.495617878063455       7.999582611182481E-002 -0.316449335194367     
  0.759564601625466       0.301757620540879      -0.564020109299773     
 -0.407153539294549      -0.425525373891271      -0.890926152068625     
  0.484707075783860       -1.10796996442605      -0.724503698680767     
  0.648411036888853       0.377755124177322       0.295782084877810     
 -0.165168359498359       0.206979629648902      -0.469233106376623     
 -0.356896885537720      -0.289446435448518      -7.535308476672690E-002
 -0.698311172504363      -0.545524200564890      -0.253451439249930     
  0.354927053099263       0.467195894857122      -0.134248705021342     
 -0.142669616431883       0.993384377498356       0.898221787722321     
 -0.878047492968140      -0.167441347611928      -0.598284314652660     
 -0.353445516573665       0.539650525344819        1.10830260268931     
  0.486259710286543      -0.522770190897303      -0.501813243260912     
 -0.192951136158215      -0.237520045136095      -3.296683316180032E-002
  -1.39174676946742       0.510736889586418       0.752153471044617     
 -6.987156422208646E-002 -0.753284109230559       0.590219477460757     
  0.625162461006758       0.490202822408174       0.828655587815442     
 -0.284949839062240      -0.907946060052871        1.07671422144849     
 -0.155039213109179       -1.17731756582193      -0.755916181473897     
  0.987508417263805      -0.212752197038978       0.428521060889361     
 -0.540479981649845      -0.342760094995953       3.037164709065632E-002
 -0.307740787574117      -0.702296765453106      -0.492441482472914     
 -0.453513791096804       0.262037016176878       0.246446250932988     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.3891176705229        25.2892486668927        6.57973618407530     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.331119523871974       -5.00416355335899        11.8108683263712     
**************************************************
     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
--------------------------------------------------
  2.331693605405607E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09487736970412       0.282641104703832      -0.189241695556707     
  5.061992286325033E-002   7.99562915198174      -3.615024210794332E-002
 -4.077220936011730E-002 -4.440795836906933E-002   7.84781458541097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.344620509200535E-002   2.07978668682918        6.62199135986469     
   4.33005069963634        2.13816410009775        6.53464320850702     
  0.117519952436219        6.05221623009972        6.62239908844533     
   7.76413931711671        1.86774594193712        2.62165477040376     
   4.08012437631801        6.19207840591885        6.55716981428124     
   3.79318809174025        1.89587305843954        2.66874914284341     
   7.68212585828258        5.94523123360403        2.47627650522133     
   3.77517129273709        5.84683201921721        2.53420744288391     
   1.96851884728344        4.03278305562553       0.658163853328630     
   5.96321168325944        4.10766667543129       0.569690957555680     
   2.03413116637903        8.03417036348251       0.683501719385860     
   5.99205590018971        8.02769851820673       0.510883033481462     
   1.97609410087458        4.11518552609677        4.59265494800325     
   5.99453207452081        4.05021218006465        4.51682321937123     
   1.96714920567510       4.937935939097353E-002   4.62919019781466     
   5.92915068936916        8.03328328255597        4.49013914720735     
   2.16450608236947        3.56872757979001        6.60841371476304     
   1.46288841625265        2.02263212391405        1.03294452637216     
   8.00894428686449        4.52474005337088       0.316231391335677     
   5.60502374317585        4.36007287978201        6.56694016507885     
   6.31314095381881        2.05899206914805       0.258676360647871     
   3.87156345360440        3.78938595346257        1.02187810698759     
   1.54923307588240       0.190927879013690        6.69454842608069     
   2.36698029439387        6.02269510769031       0.286574302418728     
   7.98472983449585        7.77531905666580       0.858022961472890     
   6.15383809289567        7.58349022439149        6.41605131831388     
   5.68140575360472        6.13420232463486       0.869367180031098     
   4.02222014481010       0.288627930623239       0.312507396843716     
   1.74784663318762        4.54995743312015        2.64669049361016     
   1.66557850825590        1.99715590122839        4.11614622612587     
   7.84194269734915        4.38217318624618        4.61117019385778     
   6.11769562859813        3.55809689643936        2.36493544366683     
   6.29002488524501        1.97728967182275        4.86909346957652     
   4.02541099293914        3.61223394826073        4.33391423356270     
   2.31948887130917        7.79058825590651        2.48720980972615     
   2.25015305729416        6.12576609905939        4.90575144339105     
   7.85950298280213        7.78968028734826        4.07808181016276     
   5.57790520340598       0.399439919930145        2.64698016065605     
   5.66967908207612        6.12738398417949        4.25461682190702     
   3.97847839516734       0.345966517648703        4.91971057071734     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.571414564096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.404385423240906       0.281757029347835       0.751001281361930     
 -0.996057749537972       0.157797914226048      -9.137106475029878E-002
  6.222630081207568E-002  4.169397160396379E-002 -1.657158600051096E-002
  0.590644581784715      -0.152074068777603       -1.05856784951465     
 -3.447509500661444E-002  0.172940124601633      -0.593766910084294     
 -0.571996438172784       0.551743634250789      -0.310182462013695     
  0.438691514803357       0.351093635479106       6.000364914941297E-002
  0.208591636056289       0.367082794120873       0.246508166418202     
 -0.697499780496469      -0.539191717865987       0.794853998299095     
  0.101408318086449      -0.570209414839305       8.879154541196541E-002
 -0.862458735552750       0.205301477167727      -0.675182280529405     
  0.730871591914399       0.906757723732117        1.03428735323807     
 -0.171822525448161       -1.24163574018358       0.253417411777083     
  -1.37885932985239       3.973136839541856E-002 -0.308621036048620     
 -0.495665556088054      -3.325328765415063E-002 -0.238737403770565     
  0.469682401122297      -0.311862392591593       0.172719330464187     
 -0.298615407150279       9.499505392813529E-002 -0.538244481184027     
  0.424111797790504      -0.421771026253942      -0.123101273739415     
  0.709351062186654       0.396862650165389      -0.665309796872108     
  9.769911069534404E-002 -0.609473130776358      -0.394221946338318     
 -9.157337906753245E-002 -1.186370745922690E-002 -0.747741675672121     
 -4.365620910832953E-002 -0.172085505814312      -0.429395049653566     
 -0.624021177368580       0.196256642775113      -0.819074429316182     
 -0.466567510054458       8.481745557458692E-002  0.197498919913369     
 -0.570177629705536      -8.191781536665579E-002 -0.199777930043958     
  0.482085651987757       0.341732292433486      -0.633947240771481     
 -0.254647521663987      -0.976975840362948       0.599449028509333     
  6.637435223093943E-002  0.490154825793101      -0.155243080901691     
 -4.901615679584967E-002 -7.790747280217503E-003 -0.466999510179635     
 -0.258128391249621      -0.351126502535806       0.817176742387204     
   1.10108425219961       0.288409382366115       0.524510233779512     
  0.480962537819442        1.15631823455112        1.54250302150774     
  1.846043351439855E-002  0.230858786950825       0.170524718510135     
  0.354670974564134       0.617800313701886       0.123753098427700     
  0.542436641033778      -0.191676382329076        1.37916903751008     
 -9.702943049840819E-002 -0.763531981779224       0.143143525368398     
  0.287552530915493       0.163744496719846       0.436665309266527     
  0.461476095427657      -8.667438685085145E-002 -1.282826012438997E-002
 -0.432577416872001      -0.768811238036195      -0.745628908380769     
  0.342342101957057       0.167493540317795      -3.906928203616469E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.9221159738601       -11.3554210488401        18.1159523957645     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.8896484916696        10.4196523386479        20.0613352011709     
**************************************************
     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
--------------------------------------------------
  2.331693605405607E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07550561273046       8.088886399205247E-002  0.211548099017936     
  4.998816585112689E-002   7.94129447072577       1.986780947156471E-002
 -4.161207786595514E-002 -4.532271982403654E-002   8.00947205750382     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.376526284317640        1.90658994009979        6.26752678963632     
   4.52949976694031        1.92226774560701        6.35258058449029     
  0.619490093057025        5.87430354805859        6.17998563699848     
  0.135929894393257        1.71856495537736        2.28383760365438     
   4.42717087823010        5.98956051762604        6.32179819685390     
   4.16563894068714        1.72135789376027        2.25080759476383     
  4.943721298491224E-002   5.75482402993796        2.10491472054782     
   4.11256670634472        5.69728175529780        2.25658800887635     
   2.26891641471972        3.77197987063362       0.338317048010198     
   6.46307937535862        3.87588261564226       0.269059921683858     
   2.31764133038873        7.88624359720662       0.257104720132894     
   6.40091141581763        7.75640421300307       0.378513773746804     
   2.28938678743742        3.73837956964691        4.35600825280213     
   6.25459160192411        3.81257934624681        4.36005451708032     
   2.35095334604201        7.85608562161061        4.25249932950514     
   6.36316164713149        7.89069644763965        4.40421744446413     
   2.61011616556548        3.40324236811497        6.33884433362850     
   1.95723072804696        1.73633384808569       0.718503905259372     
  0.413514577045136        4.13182395492094        8.00512354534849     
   5.83745430144850        4.00106446917850        6.38143469844866     
   6.46743805340891        1.90208601343957        8.05714979291810     
   4.10327992363939        3.51255861981827       0.871207655064964     
   1.93221315025948       0.169890558352786        6.26416289467214     
   2.65364806333203        5.82113826953936        7.96124934985597     
  0.330128757117192        7.52714465349120       0.634590149623558     
   6.81586409987491        7.59601749687991        6.49536515724011     
   6.13977795481629        5.76550622453505       0.662382306220606     
   4.22954801013189       9.741594476422778E-002   7.97835546193381     
   1.83401761726541        4.15478250988402        2.22993782604639     
   1.75892406727554        1.74492572714294        4.06492698133104     
  0.399905188674266        4.04260762755551        4.80498367275020     
   6.59491721941238        3.58610745281264        2.36039942320550     
   6.66937869561061        2.01859786811916        4.62406801053925     
   4.11247022578414        3.48521306143396        3.93913575619592     
   2.72965809860092        7.58932802443239        2.28702229337310     
   2.52008526404899        5.88921106501248        4.61519468446655     
  8.148120549971319E-002   7.54362989003542        3.79993259484881     
   6.01784375057939       0.201544525184878        2.34400327789560     
   5.91149611830739        5.80251605325280        4.02028120173396     
   4.45190383365680       6.139517120435991E-002   4.97741642717899     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.694618468995     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.229148257710308       0.319268416005581      -0.423528910621394     
 -0.374090220162916       0.259192118089652       0.589259920517154     
 -0.280221112382266       0.315359527469995       0.570707375837629     
 -0.464396809961876      -0.239097691058406      -0.110778727987974     
 -6.648770032040990E-004 -4.338455379633058E-004 -4.903246851334282E-002
  0.194749252837078       0.202602795454774      -6.632287286651554E-002
 -0.229959557392792      -0.656742412136989       0.794028723793446     
  0.540240749972632      -0.979661148890473       0.213763908989995     
  0.603483300792599       0.474939335870232       4.644998463481928E-002
 -0.907987355114115      -0.133805130075547        1.12882285267545     
  0.359100903120404       -1.49699521237448       0.352638587736454     
 -0.123029010240464        1.22816113515994       0.185799810538304     
 -0.749804858689755       0.503635434951747      -0.451929291429628     
 -7.620093143998328E-003   1.81925172868012      -0.479144894129006     
 -0.383357230238228      -0.774085955601498       0.709158511691398     
 -0.408249879323092      -0.915088228886679       0.289762785447495     
 -0.113047726013760      -9.599235263729848E-002  0.437327704301680     
  5.741666867488326E-002  0.750746338447487      -0.567903432646945     
 -0.845364442030410      -0.256587661182972      -0.893763631190934     
  0.147216489104843       0.416640794060124      -0.266053424397381     
  0.449442142252893       2.588433228949274E-002 -6.764827991567171E-002
  0.314761256594851       0.488224226529510      -0.830929394627961     
 -0.182276033222272      -0.449925696389071      -0.439411056294516     
 -0.288322998594338       0.529882209691808      -2.396001239314996E-002
  0.156067345731013       0.217179103682733      -0.373628174822032     
 -0.173287209691860      -0.392726858357352      -0.468710397919533     
 -0.355607697872998       0.120717829277503      -0.117176098131009     
  0.476761545623315       1.887825983949190E-002  0.170727833124753     
  0.293516668407478       0.113823688452727       0.785301068205569     
  0.654204549991223       0.463280794386832      -0.388449906924271     
 -0.188802133812878      -0.164436216810729      -0.446405009543458     
  0.418842826427468       0.150396633956529       9.973480604007018E-002
 -0.194916943493659       -1.38306298482970       0.459441325810268     
  0.392534863802458      -0.130939204529638       0.151228642385218     
  2.725475820263359E-002  9.118741417900778E-002  0.740525010630487     
  0.444136095189761       7.473590437525958E-003 -4.694724942706283E-002
   1.06923963747620      -0.305676038910159       8.617934892413756E-002
 -0.154894003554429      -8.081640825659115E-003 -0.385286792697248     
  0.236280754815918      -0.523765515735340       0.257108138368754     
 -0.168497658144738       0.378123735797377       -1.21370898070703     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1810078217027       -1.07143268794589       -23.9109299397188     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.17412051061188       -1.32115327209432       -6.56431882141807     
**************************************************
     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
--------------------------------------------------
  2.331693605405607E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07442441369437       8.000792756424309E-002  0.215978522649379     
  5.001467743612621E-002   7.93801369023447       1.071886320371481E-002
 -4.163415424434583E-002 -4.534676480241430E-002   8.01372130784028     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.376213333814008        1.90331756831148        6.27401974318441     
   4.54364343402827        1.92456220371899        6.34911155960774     
  0.624242395893073        5.87798217643725        6.16898051560042     
  0.138716006286847        1.71311519889191        2.27606828247337     
   4.43303085927519        5.99230045237897        6.31650671056510     
   4.17975569625489        1.72496117607683        2.25530444211598     
  4.251761493617674E-002   5.76464223683542        2.09825362496315     
   4.10889126139345        5.68655482671280        2.24082605118331     
   2.29771298554235        3.76710082299046       0.338589624882112     
   6.47428907737207        3.89040046403409       0.254911933105922     
   2.30335840723757        7.87075298235578       0.255590188154517     
   6.39546092544303        7.74174103430194       0.379525566859706     
   2.27442750317452        3.73611082692780        4.35570619273135     
   6.26307010938662        3.80901551032808        4.35149241234925     
   2.36815825615617        7.85073555093041        4.27285640060597     
   6.33814570555516        7.88668181763339        4.38681127447943     
   2.65139595126201        3.44412400410647        6.35261926119976     
   1.97258647679768        1.74145397689688       0.704543422159287     
  0.401938911216607        4.15231811351488        7.99209918363572     
   5.84305429271153        3.99971261086868        6.36256394944884     
   6.46608503438342        1.89284759433046        8.06606556904045     
   4.09209533030711        3.49409698281184       0.860820002338464     
   1.93626557041876       0.180338790763865        6.27931058730221     
   2.64499653029619        5.80586057867343        7.94753485970030     
  0.309021991386005        7.52716292697523       0.651560251954033     
   6.81614150941489        7.61356727025180        6.45683897492590     
   6.12497785400461        5.74882589872857       0.672621022780720     
   4.24061514519718       6.552935918560257E-002   7.99259463793971     
   1.84254638332122        4.12026238559140        2.24140534213508     
   1.72379222408586        1.70045596335210        4.08870927593164     
  0.408271726064356        4.04548000519152        4.80490503520452     
   6.56968843703170        3.62064092967475        2.35829896111369     
   6.67164977078917        2.00329830172656        4.66072063892823     
   4.11239662905539        3.44148958317767        3.90248612682889     
   2.74002412518420        7.55985428871505        2.26905286221297     
   2.52137181394269        5.86635114014132        4.58685037187729     
  8.147183159492356E-002   7.51711856637485        3.77354371072767     
   6.03181175494870       0.204461167877322        2.35835843083597     
   5.94415542696522        5.80011280882040        3.99189212240243     
   4.42152627331928       6.674952841024842E-002   5.02114159142914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.504383650921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.331156722216975       0.356617563616595      -0.399058627861787     
 -0.372758781888598       0.371417149560351       0.856005275003804     
 -0.337468232151234       0.265833530867064       0.546798580293756     
 -0.495126616121721      -0.153701672827509      -1.619244691004500E-002
 -7.504603154146534E-002 -0.186431236466211       6.092966806990674E-002
  9.066348499200293E-002  4.618614641565709E-002 -0.211795787712191     
 -0.166501014024589      -0.949084962274618       0.948453779660429     
  0.598601475622518       -1.04472913951663       0.313762301327208     
 -0.266937676002683       0.594814549242631      -0.136088668462202     
 -0.888794834559157      -0.478422919299930        1.13967654630396     
  0.649608765282318       -1.34549852359486       0.347924568486161     
 -0.185091634455440        1.34366171174585      -0.130500079781706     
 -0.258356938259178       0.311799956662374      -0.557693592720638     
 -4.585605192454040E-002   1.70858080149814      -0.444480253635238     
 -0.434522007228558       -1.04625781929053       0.349676291701843     
  0.204684731713230       -1.01818630300441       0.407413979388171     
 -0.222850099910101      -0.205714357590452       0.195118284971189     
 -7.515762194200412E-002  0.616824286942861      -0.490955815905098     
 -0.364002779094730      -0.415628781307050      -0.769033377122173     
  0.155736757723142       0.507915141224562      -0.182735776921374     
  0.461558691812584       0.232440972553524      -3.420377311301825E-002
  0.631748279854990       0.570185528208511      -0.817453392772236     
 -0.195961166408531      -0.617872786000521      -0.328128217570932     
 -0.275321468122200       0.564974180852594       6.631215544469800E-002
  0.224492534887798       0.352652786123253      -0.595394883698087     
 -0.177557598548510      -0.518202604211627      -8.917239407070261E-002
 -0.357938033062264       0.381143547026491      -0.270046995363096     
  0.502347256982791       3.709486123036469E-002  0.122359497730815     
  0.180955764804694       0.150625244929190       0.616161809956255     
  0.663956056980457       0.960055766064186      -0.429011411405467     
 -0.256537797052979      -0.254230091153606      -0.419987880210050     
  0.598480799014585      -0.227369722702169       0.127899732178210     
 -0.239053339526056       -1.14101688583548       0.179653084046101     
  0.145157614950878       5.713555667483463E-002  0.456707658286065     
 -8.459490339200219E-002  0.326779981616964       0.883078231380337     
  0.509650451698419       0.209024412046676       0.103904237479798     
  0.724399823396007      -0.131917333298698       0.228604774701863     
 -0.263152585630202       3.912711564165060E-002 -0.374396488352755     
 -7.792497722930295E-003 -0.443278073231936       0.368850780361547     
  2.906387102225012E-002  0.184713193337775       -1.60592599944144     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0752075894036        1.78842381065898       -23.9144907741523     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.23411346997037       0.721837298004521       -6.09287897668397     
**************************************************
     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
--------------------------------------------------
  2.360649124069551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07273732167281       7.964443057505013E-002  0.219155393530772     
  5.004396110591693E-002   7.93544796880838       1.906806370245519E-003
 -4.164983099880687E-002 -4.536383948810057E-002   8.01673876174414     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.375554191507439        1.90128062000092        6.27845394142837     
   4.55653798966375        1.92832849719602        6.34522307213486     
  0.628635300040390        5.88355022845114        6.15769798974899     
  0.140526873341976        1.70866982149428        2.26705155402146     
   4.43847466838910        5.99560784486806        6.31075921446705     
   4.19477073495028        1.72874670902881        2.25802513005142     
  3.520571255284163E-002   5.77345460643047        2.09385741966059     
   4.10557828635537        5.67435101044057        2.22453780961948     
   2.32552021152270        3.76657913110474       0.338249152341472     
   6.48064360506311        3.90275999044283       0.245468605956133     
   2.29301979768145        7.85177348223918       0.256662853552189     
   6.39047759884654        7.73348607522963       0.380160847425671     
   2.25609725295118        3.73596375043543        4.35131358154780     
   6.27235380322604        3.81474142009147        4.33895501991051     
   2.38225946109654        7.84263408361605        4.29341378815521     
   6.31320562335573        7.88016232706005        4.36746060796093     
   2.68718840780723        3.48266766541823        6.36843038281060     
   1.98399821664025        1.75462738911563       0.685842530114199     
  0.384979051174382        4.16621216614577        7.96589157479008     
   5.85184334161924        4.00537481363184        6.33583277942732     
   6.47220615571384        1.88825901407592        8.07096047939155     
   4.08871666667831        3.48835702789594       0.838432496991110     
   1.93518550913399       0.182264481799885        6.28832954858338     
   2.63225728180671        5.79686686320074        7.93253288975511     
  0.293284569939889        7.53407841387262       0.661988632471547     
   6.81656172309726        7.62645015909694        6.41607462542338     
   6.10212992767843        5.74086549141484       0.680931367366957     
   4.25689616294635       3.688968815219889E-002   8.00894482346830     
   1.85417971869727        4.08835700996201        2.26050257211401     
   1.69829609287929        1.67058698561538        4.10421208022681     
  0.413504004785646        4.04426835084826        4.79950516109504     
   6.54956305547577        3.65359411779159        2.35881693139687     
   6.67059398709530        1.97399535193530        4.69680183962021     
   4.11327989997199        3.39950834001435        3.86976532250739     
   2.74952692389201        7.53471415808781        2.26311347264767     
   2.53235007078708        5.84795816499039        4.55796664626533     
  8.952266150726831E-002   7.49048883346301        3.75040176368411     
   6.04157439043554       0.208180387262324        2.36954137055807     
   5.97808262568459        5.78884891940199        3.96479761580752     
   4.39049648864320       7.533032401977520E-002   5.03733174376596     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.329052211855     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.426503205923373       0.360323784349288      -0.379152230069522     
 -0.309991972163343       0.454777954585867       0.988805154537011     
 -0.427827784308700       0.227109722986064       0.481915553252742     
 -0.467111196699945      -0.125618486148309       9.700871421434994E-002
 -8.798474159168637E-002 -0.326051618378025       0.128639300467928     
 -3.113923504023415E-002 -0.118668254372184      -0.357462887071743     
 -0.113282177554770       -1.16150429929405        1.01070553949729     
  0.661285544760698       -1.04782274802773       0.425914493368074     
  -1.07961968951539       0.642538230759389      -0.343335931493958     
 -0.912073794701592      -0.672730803212362        1.06935971369831     
  0.831458036916450       -1.03039530168126       0.322778756092447     
 -0.231460468632966        1.37827286071403      -0.376437312374788     
  0.266060254132390       0.117035855369867      -0.624552563753383     
 -3.375001621356852E-002   1.26194570758873      -0.298784590673582     
 -0.508800806917037       -1.11222145898435      -5.003177992294714E-003
  0.797879561827548       -1.05487057913881       0.530614825608892     
 -0.310096281031759      -0.289326252713485      -4.396784643742095E-002
 -0.139981163435634       0.415495108989699      -0.406792278548070     
  6.425182587772911E-002 -0.505719917264962      -0.564326577119462     
  0.128204887555729       0.553699766370579      -4.051467676341271E-002
  0.433251095267300       0.472268648858132      -2.803897003808259E-003
  0.971935812521811       0.566489842135088      -0.707815740844028     
 -0.167417028972498      -0.748196552667481      -0.206898909043737     
 -0.254604204752728       0.525165258887272       0.198145990802934     
  0.180745321526338       0.410604142812657      -0.757125704174479     
 -0.201557099164050      -0.641633142689450       0.136075601277173     
 -0.305115342941693       0.419511389972464      -0.387413147913537     
  0.545272987070977       5.712333090520845E-002  4.579121947459339E-002
  6.742171893887881E-002  0.212112187562110       0.292064759401163     
  0.676158395734384        1.23282921576272      -0.439698850154338     
 -0.315896895405618      -0.277565280832490      -0.395155987264079     
  0.737335299093570      -0.565144371998043       0.103455460028927     
 -0.317880758143218      -0.576774091174336      -0.125654050339854     
 -8.675352275190271E-002  0.279598281288196       0.759649891888469     
 -0.177442603140896       0.538346798896154       0.878891527435479     
  0.512305258661174       0.300848600913622       0.280626004429962     
  0.409429908766390       1.930878546164147E-002  0.329046496322749     
 -0.341123150480786       0.100825219986984      -0.272382655430217     
 -0.244601320041743      -0.276013471554236       0.455516835347627     
  0.208667735080005       6.891128469642223E-003  -1.78212438550895     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3659555292083        2.91479207004779       -22.4683766168300     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.88799806277556        3.17071476811327       -6.62314931061508     
**************************************************
     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
--------------------------------------------------
  2.360649124069551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07001922784361       7.874942138845524E-002  0.222145777870536     
  5.006905536326847E-002   7.93245589177373      -6.614510166991570E-003
 -4.166401708227119E-002 -4.537929057632618E-002   8.01946929203595     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.374433092702023        1.89952278181444        6.28167003519720     
   4.56820477940329        1.93220264855338        6.34230488869549     
  0.632793703281528        5.88946867100621        6.14759110653631     
  0.141200953268874        1.70406837238855        2.25860062595056     
   4.44322848435153        5.99737393351658        6.30641674172976     
   4.20980434690378        1.73201813090094        2.25984152293936     
  2.762016181847836E-002   5.78042316192439        2.09068386445100     
   4.10226221319992        5.65995898504075        2.20829828034473     
   2.34829116501881        3.76887228796309       0.335768645450073     
   6.48204270951058        3.91031216740622       0.240317498998035     
   2.28630831945209        7.82745476715972       0.260239587398469     
   6.38486347649355        7.73086482230861       0.379374444072658     
   2.23883687909535        3.73653416519541        4.34347517432335     
   6.28084449345632        3.82604059228699        4.32492434890578     
   2.39318706764529        7.82980035658346        4.31423667903223     
   6.29151405471116        7.86727673672621        4.34950209203253     
   2.71860375803775        3.51605531185102        6.38524168269549     
   1.99104968380816        1.77421960967603       0.664574789435211     
  0.369093702465971        4.17299955512175        7.93203030880256     
   5.86246381247839        4.01629666787995        6.30466387899127     
   6.48202710419747        1.88627367955622        8.07946302455008     
   4.09767162341821        3.49093297487920       0.805869750500259     
   1.93295442517807       0.173639932811759        6.29550285280297     
   2.61793082839775        5.79525592905413        7.91744578744325     
  0.276904745167251        7.54342707569273       0.663441364223786     
   6.81618646003827        7.63337995738049        6.37588879899877     
   6.07688991250320        5.74261923428187       0.686999347584401     
   4.27897189917181       6.783259439173667E-003   8.02567942243378     
   1.86408532955616        4.06060493079106        2.28391615024230     
   1.68017093098438        1.65950050054115        4.11430742929677     
  0.414938449904185        4.03926627031474        4.79206124601753     
   6.53638172321693        3.67685866122696        2.36596198343371     
   6.66286447110054        1.93556127914773        4.72922767218466     
   4.11122715518923        3.36132546843188        3.84571761086381     
   2.75631975025912        7.51908499580857        2.26942420090823     
   2.54948551863301        5.83856737507825        4.53467656814535     
  0.104026112217128        7.46351343237897        3.73142567966712     
   6.04733457712268       0.212388321969374        2.38169400107185     
   6.00957714575205        5.77113640727133        3.94310255253350     
   4.36209908948329       8.092148855808164E-002   5.02874135140774     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.210875815625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.463440573153309       0.343009240842370      -0.401697415286879     
 -0.246446086846359       0.472706927572712       0.967900719850890     
 -0.538600340304599       0.163902219926852       0.385495088271587     
 -0.370803955042812      -0.121904473553863       0.235101902905390     
 -8.657521122106418E-002 -0.420812496493860       0.144291129343326     
 -0.174333863697618      -0.242160974101905      -0.473714754774436     
 -5.638580457554096E-002  -1.29712596896101        1.02476078057535     
  0.684080099263926      -0.960497049686053       0.570684956022101     
  -1.65521321767925       0.594228686001990      -0.520722826791069     
 -0.942609752260214      -0.686279018267895       0.979665364248347     
  0.910406925920690      -0.570480221403031       0.289644018385129     
 -0.261358304621346        1.32527025847497      -0.545090666663467     
  0.683805103161630      -6.654077281524318E-002 -0.619887281067521     
 -1.063867442720823E-002  0.684810410539475      -6.244325615347512E-002
 -0.657335198386956      -0.892928800614856      -0.404219781407437     
   1.27601785786755       -1.00950391770200       0.649266411594983     
 -0.366716342184117      -0.347793126758822      -0.260159431984836     
 -0.150378492704168       0.115822141527627      -0.336606722685084     
  0.319097961471357      -0.532074001716532      -0.338607965955173     
  7.890882885811651E-002  0.524172171158032       0.142533290619985     
  0.361820862411636       0.564948924965566       8.155727457232092E-003
   1.21775294299771       0.518541239721618      -0.524342939833729     
 -0.139175003100584      -0.788177134766495      -7.100119625126160E-002
 -0.235638059893382       0.431992337515396       0.360174173643219     
  0.117031568435990       0.403121920281142      -0.847747046449546     
 -0.249731153674490      -0.741004511051903       0.278870130011029     
 -0.187511657474329       0.359488693310258      -0.479444747787852     
  0.574163722725841       0.123461895293018      -3.623629756384139E-002
  1.148912298754027E-004  0.304151735290103      -0.106173454697424     
  0.711163898213692        1.15553841719711      -0.387819864284719     
 -0.355448273515411      -0.234396512772354      -0.358450351269483     
  0.815603004848218      -0.795009597964253      -2.239649999685683E-002
 -0.377934389617192       4.989476003015961E-002 -0.373596479343306     
 -0.217211311008573       0.502100720754510       0.990906405585803     
 -0.228039232387833       0.643761551897081       0.722978681113337     
  0.477181826080608       0.264249098858989       0.432856961076959     
  0.167074578379845       0.139028316470403       0.394761519404232     
 -0.372221776553140       0.137302268195491      -0.157814242964447     
 -0.447651887824148      -3.560847216030355E-002  0.478154276323711     
  0.386383388415963      -6.859788711569292E-002  -1.71042058507118     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.5386892712662        2.13587862844959       -20.5653321816096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.435240436176619        5.86270378621572       -7.78535556742917     
**************************************************
     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
--------------------------------------------------
  2.360649124069551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98976171904585      -5.959716019674244E-002  8.629752796397390E-003
  5.057351040272116E-002   8.02546589462644       9.320014344032394E-003
 -4.134132635475678E-002 -4.502782479500426E-002   7.95735794116690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92981959156103        1.27060792902158        5.52029618489714     
   3.80117775945637        1.43507691151577        5.59848007916865     
   7.77159095605887        5.29645018365139        5.58150743760647     
   7.57945246051262        1.11417150399483        1.58801190827972     
   3.78559157798406        5.59237793996081        5.67187136739976     
   3.54403133516851        1.27494527438698        1.75787236171383     
   7.43040231033167        5.03365182169258        1.47520312288321     
   3.49884216316095        5.12148105135424        1.72519661791415     
   1.70916368294389        3.27686195666605        7.60716208776362     
   5.66681507786454        3.19746038728069        7.66746042972651     
   1.74839737235749        7.26847828917673        7.62971138692249     
   5.67416957607790        7.29243568369501        7.58944134454779     
   1.65600933849730        3.31511170657438        3.58351847525810     
   5.66159310913063        3.21457294167885        3.63648173331556     
   1.77634697590537        7.21431568472312        3.55963627243433     
   5.70334658020011        7.22051429834757        3.50596821807940     
   1.83467554078803        2.92599700914082        5.55800628423207     
   1.39322725345117        1.11556631629590        7.86285134498537     
   7.79315258390483        3.62910685775963        7.28516729826319     
   5.26175547701018        3.55297450493557        5.57838505062046     
   5.98293671383971        1.34191820545877        7.23899039881171     
   3.55899171333747        2.83596728161568        7.92020489916393     
   1.35566671655236        7.32494424580052        5.54422302973346     
   2.17150232252805        5.39799189364788        7.46043179835482     
   7.60938198902169        6.93917939398853        7.97188402287574     
   6.00536552052541        6.77819950372802        5.69594218949054     
   5.34057848356301        5.21179455850410       0.210650949549967     
   3.94364055152293        7.62280850891791        6.98570290039448     
   1.51373709609388        3.59478107541450        1.64548847904053     
   1.35085136459104        1.31527122735520        3.40246601448136     
   7.56819840317679        3.50697441504576        3.91063204932593     
   6.20415347943031        3.02130528275527        1.60873891448427     
   5.88668096429341        1.35466184348781        3.93963326526888     
   3.75607232331852        3.01907397589838        3.38583530538872     
   2.29664405977699        7.16331603014410        1.70602099213153     
   2.18695872583596        5.26035341398669        3.84524185688912     
   7.79797279552458        7.03926568312055        3.33920279234579     
   5.39063274580512        7.71963729256504        1.51915079975750     
   5.44232078875848        5.15881472809419        3.12615453465565     
   3.70081066249307        7.60119236881618        3.94705270572532     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.799091374727     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.890254141132320       8.502845523897450E-002  7.333542837785502E-002
  0.554295310225072       0.519228359250355      -0.221848427458323     
  0.160063587551071       0.127744347044953      -0.269567678199343     
  0.233473163491783      -0.868033478581262       8.260898796615437E-002
  0.312827607169747      -0.632190859018481      -0.361167844133312     
 -0.100308649145813      -0.655985794912218      -0.392759755355016     
  0.339584859206651        1.17476947322687        1.01732831498187     
  0.777567867127097      -1.663122407284721E-002 -0.441377167521966     
 -0.251506401634476      -8.567119973549001E-002 -0.418895702532370     
 -0.650186965392410       0.534765552643955       -1.34966445467825     
 -0.119000229887434      -0.101649020851452       0.115809359456015     
   1.29771997495214      -0.313221673326711      -2.156889142235558E-002
  5.765142049441672E-002 -0.170285279417344       0.732870521182418     
  0.461946979158508        1.27803480466928       0.175013218128882     
 -0.509490183512523       0.855105254852543       0.856353701682765     
  0.270126113436479       0.126250219021382       0.590008153004309     
  6.924173546694160E-002  4.734049020733364E-002  0.443427229530583     
 -0.315041244784406       0.492529947533172      -5.889379872957290E-002
 -0.147947741993430      -0.139641238684321       0.337145436494621     
  0.151013325821444       0.198443753008675       0.431793349656342     
  0.486105429133844      -6.376619399008972E-002 -5.817452838865372E-002
  0.469375407522227       0.152690595287398      -5.051251164735970E-002
  0.192589038967371       0.297540544793209       0.383295509152710     
 -0.306875133190305      -0.359998864858139      -0.256101977175662     
 -1.126185378443730E-002  7.162862112876020E-003  5.482427672762592E-002
  3.571028551054244E-002 -8.970869735320951E-003 -0.357309451425090     
  0.504089555141362      -0.457469018305893       -1.18623078825046     
  -1.71983368856374      -0.228331947522811       0.835886473573559     
 -0.430875804484995      -0.175634105758836      -0.200120111066807     
  0.218052909638568       0.175409032328058      -0.414193417095214     
  0.363100590217905       0.190841209507470       0.199914865900522     
 -0.680329830330676      -0.905599505521320       0.439245805497169     
  0.253325884315492      -0.701089109708607       4.204613244013544E-003
 -8.547339530601449E-002 -0.524787729577742      -0.565820706564957     
 -0.519034791303218       0.323923767202834      -0.816587275784079     
 -0.856462727305087      -0.438508954503686       0.157330388906855     
 -0.208294717464169      -0.296696196808107      -0.579315031515904     
  0.316207259149305       0.502014419539042       0.198144993212652     
  0.339935836118136       0.105626315905101       0.712627443660968     
 -6.945220542298818E-002 -5.110265614777916E-002  0.176336778177745     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.664952711488084       -1.53519282877851       -10.3889560049332     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.87428427328781       0.526144651098039       1.914168833737169E-002
**************************************************
     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
--------------------------------------------------
  2.360649124069551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98385484533332      -5.582111744400901E-002  1.160379770428822E-002
  5.060263588920523E-002   8.02592091619682       4.231432321843663E-003
 -4.130549212234690E-002 -4.498879514400358E-002   7.95046058592501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.91869580061723        1.27888244944349        5.51968186038954     
   3.79369241473720        1.44065902232606        5.58890961850779     
   7.76807666422503        5.30450125866599        5.58047316822902     
   7.57309171480112        1.11396614073896        1.60363640487018     
   3.78476512698739        5.58082723470516        5.65839254385989     
   3.53586441110143        1.27502481546987        1.76268323840746     
   7.41355977750432        5.03819624852102        1.46512650742643     
   3.50021977928279        5.12141174934812        1.72017370486916     
   1.71220909851248        3.28122842777391        7.59987066089229     
   5.66464894146602        3.19778496724564        7.66287106728805     
   1.76107670141801        7.27631410562979        7.64220060133195     
   5.65808227571767        7.26561311868359        7.59495874817372     
   1.66470542664645        3.31252234589568        3.55680390054115     
   5.65601488043875        3.22821217087728        3.63825555515433     
   1.76293236148954        7.21258745738913        3.56245235485942     
   5.69238831148382        7.20994719742520        3.51486763795602     
   1.82302066856989        2.91181241520454        5.55411583231431     
   1.38891439500216        1.10431191630003        7.86246329188257     
   7.81050441124430        3.60519427427107        7.25535833731513     
   5.26268606742607        3.55994323762413        5.59235664426500     
   5.97101605707881        1.35100773814985        7.28054139667599     
   3.53272096421172        2.85317328053124        7.92386132284813     
   1.37203653490842        7.31535708654082        5.52458277001641     
   2.17589129965956        5.38852361671705        7.44201441605042     
   7.62846218190084        6.97696944625036       2.583694055678729E-002
   6.00970296850509        6.82114906110099        5.69571300576660     
   5.32968532608829        5.20932965217084       0.169247689192828     
   3.93912625228090        7.65374160711809        6.97447267202055     
   1.52661087366387        3.57859749746394        1.64867803575554     
   1.32679840318878        1.33273939063375        3.36662741726918     
   7.58416795888098        3.48942573524468        3.89947331875989     
   6.21295339565949        2.99243600266691        1.60634522204192     
   5.89477390683719        1.33889474028131        3.91403049938820     
   3.72423579277070        3.04331608411407        3.35354642865183     
   2.29135673990746        7.19302341718413        1.68249961975259     
   2.12798427099766        5.25114704081809        3.81157651283566     
   7.78370161505045        7.05299492622016        3.31616104682015     
   5.37957083530925        7.74550848460111        1.47162860694157     
   5.40857762913486        5.15713495869413        3.11260513553105     
   3.73225696489496        7.58048690379494        3.94698089463572     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.798479871039     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.898288879558443       9.068342696576778E-002  0.140871346740961     
  0.614586946508034       0.405545716868627      -6.253537797355535E-002
  0.235633982622793       8.228374378930627E-002 -0.254182746391507     
  0.174472758239762      -0.945998869621134      -6.243246877539523E-002
  0.174176965131837      -0.400843542834009      -0.266133513247312     
 -4.841279417549310E-002 -0.597047889268584      -0.639982968034408     
  0.497054516604472        1.00352736818040        1.02481755613648     
  0.460970254773015       7.632265978081804E-002 -0.583756259888876     
 -0.366337751084878      -0.187606682219414      -0.440036073328224     
 -0.665576977694982       0.359491997227717       -1.28314793887036     
 -0.180745415488754      -0.293324395644890      -0.165571991782077     
   1.30704559222973       0.117842991494838      -0.369285816367780     
 -0.225970542464157      -0.229505152873579        1.07750932574651     
  0.527860275388444       0.764106217970510       1.608294841486576E-002
 -0.293009417633051       0.891115053563244       0.463691304514129     
  0.448261320609505       0.388357036805130       0.339845875461323     
  0.249676102569680       5.342386224546564E-002  0.275654105049061     
 -0.278296700653520       0.653040972460481      -0.143350395158595     
 -0.344061712281450       6.660503995709638E-002  0.426333533552086     
  0.114805440921105       0.156598403290285       0.319310586575210     
  0.524857451924378      -0.117507508095968      -0.378508640815925     
  0.756478359144522       7.502169685142253E-002 -7.195038445618022E-002
  8.233614916153134E-002  0.365754811032998       0.508726606777078     
 -0.315433450466411      -0.185617288009819      -0.209253641097615     
  0.160229794197795      -0.132851338196311      -1.050086560908996E-002
  8.619999529856603E-002 -0.293287197960478      -0.428628313680321     
  0.530171788499747      -0.419095207599096      -0.936236609324257     
  -1.74614721765649      -0.492747537699889       0.776202357862317     
 -0.590936940266061       1.842421990058269E-002 -0.526683729092902     
  0.439769389997570       0.190547404486802      -0.131567476166371     
  0.114305605194589       0.381026531077259       0.270984561733885     
 -0.814797624168691      -0.319219379624201       0.322144795124843     
  6.161350751668022E-002 -0.427967184474750       8.651766235274762E-002
  0.238177837596940      -0.545179887078268      -0.264575051914661     
 -0.434176505082820       5.444485500116834E-002 -0.463527861599487     
 -0.589682058636444      -0.574310989064715       0.337277675299754     
 -0.448349215947764      -0.391046425244539      -0.471337163256240     
  0.244486984360626       0.206445537808602       0.903003197411054     
  0.601933333018955       0.246395732641350       0.789574506300276     
 -0.395080271572038      -6.604959987149300E-002  9.078992085462181E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.50065838622574       -1.37303640903923       -6.86568556725018     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.53549493096093       0.271568405625911      -0.500444846187487     
**************************************************
     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
--------------------------------------------------
  2.360649124069551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99624834179700       8.197688118200661E-002  9.717967545303666E-002
  5.044013180251115E-002   8.00151621504984       5.892097601481412E-003
 -4.113003588954994E-002 -4.479769308661594E-002   7.91668885741913     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96471872767953        1.06878028990500        5.86452382013429     
   3.97370542766821        1.07943975797181        6.06894013007357     
  3.552924476178757E-002   4.86752401028412        6.13889805458078     
   7.63510690563830       0.653973602204242        2.11697243223802     
   3.90533842479596        5.14265892815044        6.15925645132822     
   3.49020077323231       0.908786929164972        2.17516619928689     
   7.61257114294618        4.96291882027492        2.11150644766952     
   3.66868043588095        4.69144277917849        2.04840629865098     
   1.87410666850312        2.91712543469887       6.216206624438004E-002
   5.81284947145889        2.89940357283302       0.130777133643161     
   1.94854283282604        7.02956102350275       0.114069402653546     
   5.80976392650614        7.04739439578483       0.157022865290810     
   1.79417143392824        2.91983901468318        4.04752150733301     
   5.78757117041195        2.90548984016002        4.05363394577916     
   1.92396959506695        6.76864950693733        4.10177530274478     
   5.83837621334907        6.90685137084078        4.09005969742039     
   2.04014764621676        2.62805453210598        6.05457410090207     
   1.56449198751582        1.01934748321690       0.420685810657500     
   7.70616750799835        3.36055885517524        7.82524490815866     
   5.50058145488912        3.27705493251560        5.92621152778601     
   6.20046457355134       0.898818637181336        7.58940969031115     
   3.83240492155364        2.63280159399646       0.522042214445150     
   1.44020056616607        7.12035414390531        6.04073992446868     
   2.13160597352731        4.76699313777313        7.73260366589283     
   7.97758413331366        6.79395570165662       0.532186146930761     
   6.21656141522232        6.48145038362544        6.18965260898850     
   5.48801535713738        5.14188830530286       0.533448173063951     
   3.81491408486430        7.35311658991155        7.57930111139463     
   1.58267819866813        3.41467126269782        2.09545970496789     
   1.41493101718311       0.994570585486444        3.56834748653727     
   7.77484753548481        3.16198855462187        4.49754956616313     
   6.13241596188545        2.79159403231071        2.20848635193543     
   6.04833800608945       0.828710405303854        4.25477352113513     
   3.91306778358285        2.54031432581167        3.91589770893144     
   2.28863611361115        6.68201175873482        2.06937775073505     
   2.14390599693151        4.77603493442271        4.45157483992866     
   7.90085377718639        6.73188840761878        3.78733712155564     
   5.64461015398879        7.53268238691659        1.97808443257481     
   5.60245660330172        5.11165010510523        3.45150312298617     
   3.91230004305657        7.21092035618680        4.54059234223204     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.425831642671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.820182164413513      -0.149595254353094       0.776023581780507     
  0.456304448362458       0.461293659469225      -0.524696945082456     
 -0.389875821905491       0.721192273428048      -0.754122358228966     
  0.249035462286534        1.48885679207454      -0.361223535441782     
  0.842122106946923      -0.226611222382641      -0.422058279338196     
  0.706438580551333      -0.612979637401932      -7.835810604032808E-002
 -7.054239698407776E-002 -0.840010462309024      -8.973531152265624E-002
  0.541670570365613       0.341660337712126       0.354287332244446     
  -1.08544973648002      -8.708152539100437E-002  0.994045790701340     
  0.649049094250508       0.726388236871898       0.327727715425819     
  -1.01071618946460      -0.484327159269614      -0.330575056156339     
   1.08890154221447      -0.215008138355232       -1.09655427350188     
 -0.184000466256547      -1.304653333274241E-003 -0.195431580118010     
   1.00812770233029       0.623049325819355       0.390918755341500     
 -0.508033450557935       0.881923090010537      -0.417260739179132     
  0.414496871282462       0.377158778484572       3.355667631430678E-002
 -0.121141751410116      -0.885123372489536      -0.345474355863026     
  9.803050365191068E-002  0.399730855080133      -7.501931382081805E-003
  0.116862473878802      -0.611420726793433       0.350436119034546     
 -0.591162246084999      -8.502455024168012E-002   1.06538872456396     
 -0.467008562426036       0.152283475292823      -9.226367668408396E-002
  0.709306632598180       1.787625819369432E-002 -0.562095103156067     
  0.602843222512346      -0.312737945046989      -0.178624337019800     
  0.288344640740546       0.787406635140734      -0.199846956578569     
 -1.682360830261553E-002 -0.453687480137171       0.126154939713239     
 -0.728293329282681       5.378177473377373E-002 -0.225583893546046     
 -0.202564462477166      -0.537856341476654      -0.469369326576356     
 -0.396291970402595      -0.762858652821669       0.600505842754488     
  0.399571411820435      -0.448722950536701      -0.109498296189210     
  0.923518142570981       0.248591376452248       0.991169923881889     
 -5.297037609853607E-002  0.316949876762627      -4.312776244051107E-002
  0.235918974682891      -0.383657075992767       -1.00004701256538     
  0.387349758197601       0.189338567316147       0.959364275039351     
  -1.40272164143642       0.115814368904856      -0.802724673335157     
  0.310574601456696       0.184976874012590       0.335659893788242     
  0.163232677522457       0.218051182364021      -7.619048987143610E-002
 -0.289670680368007      -0.154567653210006       1.070856477840735E-002
 -0.811532394209722      -0.261673758720392       0.318949276648535     
 -0.329470806983637      -0.436630761112241        1.03657067778407     
 -0.725753605890735      -0.375456103590559      -0.280976444151878     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.5074863532258        12.9075439125855        18.6129586431888     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.60200515678836       -2.28803237319672       -3.45464570532512     
**************************************************
     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
--------------------------------------------------
  2.351415035096306E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77406088102813      -0.103208042270827       0.114795583208659     
  5.097628133558531E-002   8.08852317874766       8.345247348122094E-003
 -4.124698008643690E-002 -4.492506545882300E-002   7.93919821829067     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65453992779655       0.909998408422992        6.30047703992916     
   3.79058874658824       0.674115774106512        6.19386924973411     
   7.75877113065446        4.85605254415641        6.13749685507691     
   7.51966340600212       0.487291816816043        2.30242073663003     
   3.83467714038942        4.83899743383897        6.11930674858369     
   3.64337186492957       0.647668106189614        2.21718383039715     
   7.58150034544846        4.53131895552795        2.23462230049146     
   3.66765206215310        4.68156422900481        2.29487537118030     
   1.79492695579926        2.77350774474790       0.190930707473424     
   5.74313204605029        2.71947801940796       0.214740712283274     
   1.74543443789674        6.82887940989987       7.268935887726971E-002
   5.73548621815345        6.78412690314500       0.182345903615293     
   1.83229268037881        2.69077554772744        4.12451253387332     
   5.67144400864969        2.58459616843818        4.26954914356833     
   1.81659755165060        6.79389927502588        4.14495289428729     
   5.78672985202304        6.69780898949396        4.20526554006764     
   1.99268786452188        2.22764054746611        6.03732489310340     
   1.47413913045546       0.857738049911895       0.460979260634737     
   7.62424900454967        3.06968890587056        7.96131833728459     
   5.22428176647605        2.80991108128734        6.16812797958317     
   5.89929219868844       0.514219778394897        7.90098857910146     
   3.74613056742569        2.41324269040618       0.434839045131262     
   1.38491400757678        6.94256129213730        6.14142977209050     
   2.03217734491331        4.62199168652278        7.75477411511723     
   7.62124432515567        6.65213484268956       0.532634921155961     
   5.95244928905330        6.30966057958129        6.14644459443167     
   5.36886215694662        4.79699103335659       0.380859947416881     
   3.67971562734826        7.01623415870604        7.80061621677294     
   1.75007004972034        3.19817742528547        2.16916549243421     
   1.55440948123638       0.806763507248720        3.73694650371383     
   7.57181120685601        2.91336641033246        4.47065408628098     
   5.89096543940147        2.44037478003455        2.22381436802173     
   5.96482314149464       0.761724000748734        4.52912829933601     
   3.84787584395919        2.25021310188473        3.98649566629268     
   2.25977310105469        6.69800675845267        2.16881863146791     
   2.10569898710551        4.60783836640776        4.36719880819634     
   7.68630260670098        6.43236293589913        3.84968195428718     
   5.57126589219858        6.99181816526049        2.23970659337563     
   5.27306521439849        4.49526296465248        4.07506089887042     
   3.75423751771299        6.99384526359214        4.52431351865100     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.719700308633     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.361407102940153      -0.585307796178431      -0.295261979016149     
  0.241923119604135       0.723744526271348      -2.285274077299592E-002
  3.283394955098966E-002 -0.889482304252964       0.385733577821655     
 -9.186986766036365E-002 -0.137378828788796      -0.511805763111272     
  0.253913726395302      -0.134215365566876       0.696554116661452     
 -1.365241061791169E-003 -0.143801776936699      -0.641708483879268     
 -0.439638223417802       0.228685027736183      -0.227497774967030     
  0.465866905852691       5.957419679953056E-002 -0.949729884391131     
   1.15615426149527      -7.006031138027664E-002 -0.547978589369041     
  -1.68505446338395       0.104261894930842       0.205167119129961     
   1.31935002236558       5.703625003802378E-002   1.89740526292079     
  -1.06343928855651       -1.13092932811648       0.520933210735027     
  9.060351039221802E-002 -3.752888022082636E-002  2.642276518767855E-002
 -0.393574894876430        1.21529077853036      -0.537944260529338     
  0.524931747561015       0.229746278975455      -0.267096696917282     
  -1.28176447659419       0.173648108669151      -2.222131032140857E-002
 -0.522033212566812       0.315062595025474       0.485157234527388     
 -0.193530205703270       0.258732199842335       2.991124575385410E-002
 -0.373375207327359      -0.327418621064529      -0.303089171047617     
  0.962297088745195      -0.190203625165843       0.298759297848427     
  4.479708868533129E-002   1.08117156368096      -0.204675830035718     
  0.136114507176201      -0.184196724877319       0.268160586209605     
 -0.107480260313469       0.471475553024085       -1.30335200264629     
 -0.242984284990589       0.427414750473399       3.944886356851005E-002
  0.746369510687058       -1.20436521066614       0.528757661697323     
  1.053426788270307E-002  0.316137788851176      -0.371335587948457     
  0.340479424221799       0.434437538626980       0.605661584170643     
  0.216599592868558      -0.101336185432333      -0.130331988996367     
 -0.718592137167615      -4.445580904728288E-002  0.348611584072117     
 -0.198232891971632       1.808805852908783E-004  8.776585759927863E-002
  2.992155495575673E-002  0.511036277899739       0.215036363424469     
  0.834533941034356       7.889393213164539E-002  0.237090694533392     
  0.423152865350149       -1.14514698355764       7.787802353140215E-002
 -0.887353624684310      -0.101899084506875      -0.447728329160862     
 -0.402663420371978      -0.640783033899256      -0.286427458952705     
 -0.186553050411230       0.399377956586170       0.432074785194027     
  8.829682461919867E-002 -0.550140506162163      -9.455896428789854E-003
 -0.523231548834547       0.215539708645392       0.428293720006909     
  0.700782423880258       0.583975933116041      -0.643387557881055     
  0.327371656863203      -0.216854452647656      -0.120190467035457     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   40.3100865954799       -5.48718477583355        5.72892641699528     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.33899359851864        8.10639023562933       -5.74547406016124     
**************************************************
     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
--------------------------------------------------
  2.351415035096306E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77510958846136      -9.285605498364029E-002  0.106041140533864     
  5.088378904068484E-002   8.08224084064776       1.859119889252155E-002
 -4.123459406137139E-002 -4.491157494422486E-002   7.93681416234504     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64541705316261       0.916497289333615        6.29404004208374     
   3.77604387605620       0.672226545616330        6.18097162885148     
   7.76342921046956        4.85468274157697        6.14276736992166     
   7.53495685510823       0.489997368162621        2.29487057398730     
   3.83642626879747        4.83643072583607        6.12929376089806     
   3.64686275112933       0.657749681416300        2.21665427619008     
   7.58589836589292        4.54225230649898        2.23052695140233     
   3.67242135157001        4.66858087092469        2.29514340609585     
   1.77729815150571        2.77465158888733       0.194482311446700     
   5.73715687442682        2.72494508204028       0.215551521332247     
   1.75428085774069        6.81248477845784       8.718070382803633E-002
   5.73165111896054        6.79173187849279       0.202892292177128     
   1.81606896741495        2.67672189469015        4.12064976408132     
   5.66492964114167        2.58439303789371        4.25561042783090     
   1.82280149461727        6.79675084111238        4.14337667267553     
   5.80061419627509        6.65529766485465        4.20777375027010     
   2.00146776796533        2.23440867908363        6.03601311989484     
   1.51676176751069       0.861117328044127       0.454400540110668     
   7.61897662232451        3.08453003601824        7.90582172297482     
   5.22763620432361        2.79691777122354        6.14868556944139     
   5.92839026161628       0.513412317468905        7.93687046325570     
   3.75151840282901        2.40214975541307       0.403690550906313     
   1.37046142619561        6.93781087264267        6.11144181177383     
   2.03293637719937        4.60738497387896        7.78112659810439     
   7.59804645829846        6.69451613608530       0.499126894641154     
   6.01098400369280        6.30990688935956        6.15493206494803     
   5.37135855576167        4.80861885350766       0.401162313629592     
   3.67093136573467        7.04176884777223        7.77405245636768     
   1.78006950223013        3.24469428782134        2.19346880752818     
   1.57610126205039       0.806517381090241        3.75845528437483     
   7.60378747475476        2.92686761416520        4.47110961577212     
   5.89422444762952        2.45487647691264        2.22196850830866     
   5.95354414160350       0.714159657552340        4.53154723820556     
   3.84193944036852        2.22225783966588        4.01178149713144     
   2.24073628539315        6.72955755026501        2.14612310678790     
   2.11806011669200        4.56841554727548        4.39090434789449     
   7.72403873767938        6.43642996655515        3.86290499928753     
   5.59745404894650        7.01969146522591        2.25990982380332     
   5.27631702539040        4.50088602663165        4.05464055451973     
   3.74003718810964        6.95712985373729        4.51704352745544     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.559764138161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.368722432863927      -0.734829395774964      -0.275213342295501     
  0.272138019505019       0.830560917411098      -0.118318254584642     
  0.268969491620350      -0.850046771516228       0.256356299767859     
 -0.171246987036145      -0.253907938821566      -0.510875268179679     
  0.176950929762126      -0.198430941635769       0.602613021184312     
  7.675190000468066E-002 -0.215254845518974      -0.730263493233570     
 -0.433898507439722       0.280051560941069      -0.181916471791793     
  0.397802695736304       0.287828879698661      -0.887341948909914     
   1.49898284697178      -0.195365720130470      -0.590379420988839     
  -1.60405481814205       2.457266987734399E-002  1.189316299825247E-002
  0.921700015054062       0.260772632853081        1.34321094655539     
  -1.10539328314553       -1.07656898083913       0.302487908565587     
  0.487826276385447       0.206089657728982       0.413932131478596     
 -2.977768329246887E-002  0.678155123489615      -0.295391179028276     
  0.586047234327499       4.115831116567333E-002 -0.196904822899381     
  -1.21867739319717       0.527143325423931       7.330117896636067E-002
 -0.662356629094870       0.283336820947483       0.434883832795945     
 -0.482228782708652       0.310989556348365       0.176244745115274     
 -0.456298716692203      -0.440086608981813       4.739085380723981E-002
  0.997768348634344      -6.128170051647180E-002  0.473393786693165     
 -0.129903892705583        1.34125844928076      -0.305969626483896     
  0.125604128060996      -8.535315596712204E-002  0.447006388649002     
  0.114259718699212       0.427263190753668      -0.711629393463061     
 -0.184414563657715       0.683300922720318      -3.642257199107998E-002
   1.26244925911500       -1.40410992767062       0.731839308044794     
 -0.515022430734605       0.343089785528449      -0.367740737222982     
  0.277930524304002       0.400538869442504       0.587358000810627     
  0.564954946671498      -0.446008965319027       8.649894867247279E-002
 -0.959142024192271      -0.411843011507069       1.321280077309556E-002
 -0.354750198118278      -2.032588211910284E-002 -0.132866635887301     
 -0.487809506190334       0.307602702258664       1.573570679733824E-002
  0.831421725109229       7.838575740036573E-002  0.244743299814604     
  0.475136026747798      -0.388694656246074      -5.437888345637566E-002
 -0.878833299146786       5.825042806764292E-002 -0.660171595484092     
 -0.312651863140571      -0.818962553810181       6.956179441341938E-004
 -0.100603403581324       0.644708885513647       0.401320172965693     
 -0.256816378802791      -0.670312620192177      -0.314761272840744     
 -0.584401701870158       2.244553343329802E-002  0.270244030241222     
  0.750471907046549       0.503215326522546      -0.498371489648212     
  0.465005924756443      -0.225551261813450      -7.147162366784991E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   41.9773168466793      -0.792157058071698        7.20048256501471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.77285855438697        6.93359871117395       -4.16537605273980     
**************************************************
     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
--------------------------------------------------
  2.351415035096306E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77700448616400      -8.254836746500306E-002  9.705646140698350E-002
  5.079033087616453E-002   8.07635465343089       2.950863565049486E-002
 -4.121978561793704E-002 -4.489544599879696E-002   7.93396384051566     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63765177435786       0.920526250076403        6.28634603327364     
   3.76283020631111       0.672074280205903        6.16922154488592     
   7.76944537348642        4.85155188943334        6.14782679838115     
   7.55125771476413       0.492049752503167        2.28623704407312     
   3.83995236987962        4.83333890820434        6.14008223597287     
   3.65051624302069       0.667466330289060        2.21499048167349     
   7.59014548681309        4.55294224555335        2.22727057974274     
   3.67792892882879        4.65697377527584        2.29381327356033     
   1.76769512999180        2.77572658647139       0.197195508260200     
   5.72424915705002        2.73087862832750       0.217551280411545     
   1.76812803883323        6.79835316627628       0.106601823305318     
   5.72516545768922        6.79565028428182       0.225145644692293     
   1.80071732477118        2.66311872192572        4.11841202370731     
   5.66097353292005        2.58631048555478        4.23943771139791     
   1.83097562408650        6.79965114380747        4.14223052758390     
   5.81043083928483        6.61498325625610        4.20948648629141     
   2.00464892108036        2.24694726030354        6.03873124510813     
   1.55092557195372       0.869113163546450       0.453474741475203     
   7.60878949293508        3.09164268199126        7.84817806140202     
   5.24268335053221        2.78528114244524        6.13725443317279     
   5.95719210953596       0.534501306513673        7.96659520706065     
   3.75683244662385        2.39243278342891       0.377966407172696     
   1.35562925099351        6.94441886069299        6.07385912715576     
   2.03067775750250        4.60377374340687        7.80854775221162     
   7.59616827626050        6.71656962297742       0.477176577866019     
   6.05857955985439        6.31790756688551        6.15728904603003     
   5.38246765265602        4.82742270082452       0.429075468600450     
   3.66955830238693        7.06011126444624        7.74869255270532     
   1.79926346303528        3.28318174088993        2.21754713989129     
   1.59467101201130       0.804051601490748        3.78296939793669     
   7.62724862145433        2.94498357494629        4.47328337086661     
   5.90722961048084        2.47227331068167        2.22361569285612     
   5.94889177765125       0.661111139901479        4.53451223505145     
   3.82421167455224        2.19536796796935        4.02854731077112     
   2.21627184793314        6.74490096907095        2.12545251103324     
   2.13108770576544        4.53514329441883        4.41797778158560     
   7.75774263973213        6.43246293946772        3.87098001754490     
   5.61464479479256        7.04704576609836        2.28090455313254     
   5.29037613730249        4.50940175257576        4.02894474869471     
   3.73113640468007        6.91755496405679        4.50976595871540     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.382428558623     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.341499520815046      -0.826130760624638      -0.251099419619035     
  0.305014667920788       0.934800338730366      -0.280843983058442     
  0.491018528840994      -0.756136213614953       0.128146916821754     
 -0.251253650978099      -0.365576809217242      -0.504100303570773     
  8.632925816172451E-002 -0.260145481073786       0.463583243902100     
  0.116063680371563      -0.306531105091017      -0.760331935342611     
 -0.410636514269186       0.350599138483408      -0.166766821484089     
  0.312750794437648       0.483601726217355      -0.767656890091868     
   1.54868024841405      -0.217901236673687      -0.621114693324561     
  -1.31963705554608      -4.291099614608818E-002 -0.152928538154827     
  0.547202056595038       0.416821827254415       0.733896689645135     
 -0.833990607338616      -0.745255840557103       8.738587285057450E-002
  0.820217285914899       0.491026148799224       0.782636141999252     
  0.162931571302625       0.203507584378848      -4.451235859843722E-002
  0.561759504443014      -0.156923986140575      -0.169943919380743     
  -1.06829342225351       0.889483946862540       0.149749282282677     
 -0.716567962858577       0.231101661515113       0.364774224575474     
 -0.660605275179036       0.262074517574078       0.281665340143066     
 -0.433021315113621      -0.539601636405378       0.408419635723027     
  0.905289685337231       8.211711507177762E-002  0.509883760926543     
 -0.304387258337617        1.17996349260100      -0.316926629726992     
  0.118198701664879       3.528056322923855E-002  0.608680994700498     
  0.339992368075848       0.353875041534546      -2.507520736048915E-002
 -9.288948480773235E-002  0.819033494084968      -0.127594232592543     
   1.40264385246270       -1.47135475856028       0.861336446757117     
 -0.941816747508120       0.313973751319499      -0.319917558371144     
  0.177573915391637       0.251778605976054       0.517674772684688     
  0.731896847667854      -0.733561507865587       0.300327392607284     
  -1.13109705347440      -0.742073725178568      -0.271626709086791     
 -0.503466506359278      -9.648263145271548E-002 -0.367600635949470     
 -0.800308708971312       0.108571018781088      -0.164773099080186     
  0.746417673330887       5.283526965959122E-002  0.195764839775917     
  0.457111897180725       0.289170585881471      -0.185815723766754     
 -0.629674706603763       0.246042545085604      -0.808179209009020     
 -0.141437789019977      -0.860355085536292       0.322559285007323     
 -1.053391798750494E-002  0.823070210668861       0.377961003171866     
 -0.616647795808065      -0.746531060959790      -0.577030062061325     
 -0.615528603669810      -0.138425079740178       0.122748265561387     
  0.720694103095782       0.415981717292167      -0.321463024567737     
  0.574585417707414      -0.187361506855756      -2.014872955088828E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   42.6018473576398        2.81922528074517        9.21483320498230     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.93277343729636        5.59868350930020       -2.76238788930417     
**************************************************
     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
--------------------------------------------------
  2.351415035096306E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78093481649662      -7.248045698143192E-002  8.769416989629442E-002
  5.070015553301747E-002   8.07078122978684       4.017217471757117E-002
 -4.120805285138312E-002 -4.488266699523857E-002   7.93170552344302     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63201124313574       0.922532864786232        6.27802512129463     
   3.75257810826246       0.673446326801074        6.15930749161565     
   7.77790424184497        4.84681259785322        6.15382492320585     
   7.56899320608354       0.493250395063433        2.27609103609323     
   3.84503035034800        4.82988298887939        6.15119806554389     
   3.65631052455117       0.676977989677532        2.21147928603468     
   7.59626830878953        4.56455528812373        2.22256528156823     
   3.68579133329837        4.64764818714465        2.29192061758977     
   1.76508413479517        2.77523117558375       0.196856447299608     
   5.70688821261397        2.73729853885897       0.220384584569471     
   1.78562279181496        6.78634214509606       0.128343409016861     
   5.71736684726985        6.79811680282295       0.248103284605720     
   1.78868704377342        2.65258960997018        4.12008346549099     
   5.66017523675039        2.58914718158202        4.22212773269500     
   1.84271893644330        6.80164096858196        4.14118559806859     
   5.81654537641276        6.57887497414214        4.21173069476346     
   1.99866532222357        2.26299773349349        6.04547592840669     
   1.57627514893193       0.883304984691287       0.454847520616202     
   7.59148977491780        3.09072994356763        7.79355966891280     
   5.27179892263746        2.77587144833903        6.13440356291949     
   5.98166974169211       0.573238449364078        7.99016089575823     
   3.76421789903785        2.38321868175329       0.360921708720187     
   1.34413869246093        6.95962039979197        6.03969260947112     
   2.02700715067616        4.61133060865864        7.83556026872997     
   7.61748987217729        6.71644479747238       0.466684585013616     
   6.09082860731326        6.33216583198901        6.15406689073817     
   5.39804853341222        4.85087974622178       0.460708980219042     
   3.67814284413831        7.06390337827779        7.72838682924306     
   1.80406267011853        3.31209708467680        2.24032265308794     
   1.60723254110347       0.800374529190536        3.80470129837949     
   7.64364176174128        2.96194662128774        4.47769071094769     
   5.93216934558875        2.49192016258281        2.22732382370101     
   5.95564027800219       0.613066611557876        4.53666625111511     
   3.79444494563147        2.17242766571053        4.03591825355506     
   2.18886227792197        6.74358870544350        2.10785338343744     
   2.14524519142158        4.51382735140651        4.44937920562028     
   7.78513902412417        6.41909993531401        3.87270479145634     
   5.62527543210741        7.06824034657672        2.30616509479326     
   5.31606504400544        4.52433722007083        4.00073570209029     
   3.73079461781526        6.88095152738786        4.50299210919488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.291877138727     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.252473126593745      -0.875066100545864      -0.181211027105114     
  0.353329998066522       0.963987847768642      -0.401119859545243     
  0.620928819625505      -0.545212039172083       3.570194361157270E-002
 -0.342602002327634      -0.460285041835139      -0.508814470518638     
  4.839677026074436E-002 -0.278829691012923       0.366255125728817     
  0.121610401786709      -0.445211381333366      -0.779599826849156     
 -0.405433408543002       0.442039465261796      -0.200071024455794     
  0.208517937909780       0.639328773976720      -0.658916582870744     
   1.36268067494286      -7.914144337566201E-002 -0.609538445433326     
 -0.875374761153302      -7.485828202219420E-002 -0.278800143034196     
  0.267377116403784       0.527699388127243       0.169725279496807     
 -0.318308225855573      -0.302657734077916      -9.405795741856393E-002
  0.994789596645314       0.760734155785100        1.09188001545489     
  0.265437662620645      -8.742329931490769E-002  0.207071082158148     
  0.385798959741801      -0.357907932473481      -0.166142730690040     
 -0.851181698871345        1.24985293880993       0.219900056995940     
 -0.660425090884945       0.182347482134946       0.163571699127288     
 -0.733777649719453       3.707878903485750E-002  0.363173203676689     
 -0.227257597966759      -0.587060161805068       0.738769699017872     
  0.665967330375040       0.204242124581538       0.397424146212944     
 -0.408662706236740       0.723353386952855      -0.262643537025090     
  2.662718669787225E-002  0.157500077873518       0.719786409996575     
  0.538834767536151       0.268154735267893       0.544943987804103     
  5.211046096730091E-003  0.794082930412505      -0.231258284536169     
   1.09055263453111       -1.37941236880887       0.905004447536035     
  -1.16493622060489       0.179556756341486      -0.279802561222547     
  4.672357719446073E-002 -3.782566147043826E-002  0.431579891594060     
  0.712269015333289      -0.866352065907929       0.452800068932808     
  -1.15900064930558      -0.985528361960145      -0.379695213887256     
 -0.600364463904907      -0.142415409738921      -0.555298503010360     
 -0.747856609434720      -9.206005312910839E-002 -0.325515469202082     
  0.584289010642011      -7.937258203391574E-003  0.114671660772567     
  0.335738060454891       0.747281489223121      -0.306687934205082     
 -0.314743839246044       0.464239166156341      -0.852339004011494     
  0.111441836722441      -0.776374038558294       0.673022190575779     
  5.019323707185377E-002  0.849317948165740       0.329213823775132     
 -0.839392885761857      -0.756127407801944      -0.736063251844803     
 -0.627106612549147      -0.224635122586613      -7.671852667415746E-003
  0.608377191033728       0.292233501824615      -0.147262655844128     
  0.617801948122668      -0.105364890297685       3.399514239212242E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.3073618376546        6.07212383034447        12.3709828404561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.59997017943008        4.59180550103611       -1.36754449668665     
**************************************************
     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
--------------------------------------------------
  2.351415035096306E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78703218495358      -6.235180302730567E-002  7.864273786408636E-002
  5.061627679080891E-002   8.06662681748051       5.135008527218489E-002
 -4.119848368438328E-002 -4.487224452446816E-002   7.92986365497904     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62870097951817       0.921806050984876        6.26991439749711     
   3.74391376494763       0.676933940336177        6.15007411335013     
  2.391277838893869E-003   4.90313212102226        6.08210849217049     
   7.58827963491368       0.495151263817675        2.26535652492999     
   3.85229614296197        4.82667919680854        6.16352767594821     
   3.66344387620400       0.685650231069397        2.20680284582147     
   7.60344101061324        4.57729989787163        2.21803930209481     
   3.69515800703183        4.64100140956630        2.28908538935382     
   1.76840734890762        2.77438127165414       0.192740056830383     
   5.68711274111229        2.74500138012293       0.224040124730950     
   1.80547805546207        6.77779636218627       0.150094004518487     
   5.71046154024519        6.80012375885745       0.272664713054078     
   1.77988533696831        2.64682270653954        4.12665771783084     
   5.66213996579617        2.59348242067387        4.20473416948097     
   1.85652882394721        6.80184928891708        4.14124308560051     
   5.82088958915241        6.54921402113007        4.21574532606142     
   1.98388484826092        2.28243406163604        6.05388237218561     
   1.58936904228077       0.901413580972014       0.461466757397191     
   7.57226223491804        3.08287193144458        7.74934787522098     
   5.31302262122166        2.76848635868023        6.13655873272364     
   6.04199591586258       0.671090865310219       8.026396595111264E-002
   3.77484723928247        2.38043689531449       0.353023278773730     
   1.34054916190443        6.98354540037593        6.01735977790748     
   2.02334190124360        4.63170631581228        7.86054009739017     
   7.65711223997570        6.69584129063509       0.467885318115292     
   6.10878615729831        6.35118981377603        6.14758802757026     
   5.41533907468065        4.87866994460217       0.496587944749760     
   3.69499662520949        7.05689686701870        7.71893626133366     
   1.79606422706181        3.32616681243183        2.25952587210789     
   1.61206882889945       0.796189966937721        3.82101193423091     
   7.65388032937096        2.98178951984274        4.48017298440725     
   5.96448737167350        2.51095115720619        2.23182985539406     
   5.97242817996619       0.573748194684645        4.53565590591917     
   3.75587903519943        2.15472987469718        4.03279728207620     
   2.16559995773878        6.72782660019953        2.09864179277916     
   2.15954270228168        4.50810593519539        4.48387039375372     
   7.80481146443588        6.39616411499116        3.86634244956088     
   5.63260370114728        7.08703645636280        2.33355728416282     
   5.35179429711657        4.54714146491127        3.97147678782536     
   3.73598906886316        6.84817253965300        4.49796804451869     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.309531136649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.498944365690054E-002 -0.851181720596200      -0.164409786655114     
  0.462462720918481       0.914964061596469      -0.512647874350722     
  0.650850036665154      -0.319374905853754      -6.403991044282738E-002
 -0.498806992740705      -0.503826399158611      -0.457321182144853     
  7.378251045676880E-002 -0.268691066610351       0.250485445128167     
  0.133801787285855      -0.551801494642625      -0.716053865422009     
 -0.450261347194055       0.507384796452812      -0.209524977257917     
  0.121146013728439       0.718172014967314      -0.490787320734917     
   1.06699206931088       0.196780743612940      -0.527352652940349     
 -0.261179675838923      -6.749451845132101E-002 -0.357665488550275     
  8.659669116133040E-002  0.612098942408520      -0.263063137988642     
  0.263084836360066       0.167440314581481      -0.257096554874829     
   1.01248296020526       0.978188526014104        1.28383251346082     
  0.363017430110119      -0.219277676750089       0.378730334235018     
  7.001979309056239E-002 -0.548251931382861      -0.148966792359525     
 -0.628993184669745        1.70266551300832       0.290759024510604     
 -0.520380378472863       0.143437334506998      -8.530290890275621E-002
 -0.677517183942144      -0.266357499286698       0.377479078993239     
  4.391922804175116E-002 -0.538821842941979       0.991308672609627     
  0.293159869610831       0.304925324292511       0.172466629813921     
 -0.436698481743068       7.209901586981317E-002 -0.193524253619123     
 -0.186321412913696       0.251021889393611       0.758066283240540     
  0.674809215068944       0.158792114840433       0.881814026604047     
  8.862419695366847E-002  0.525299521296537      -0.321481139555052     
  0.510513329776354       -1.15011227963708       0.846404252754972     
  -1.22553094910738      -2.673335280947935E-002 -0.328095398620867     
 -8.715428371288501E-002 -0.468611200469166       0.318175984954785     
  0.538556903172344      -0.824760419121878       0.505082639113886     
  -1.03182184488055       -1.13243935613708      -0.329216818452022     
 -0.683087073378309      -0.173754073659051      -0.650086242411868     
 -7.175813593790617E-002 -0.250403588316621      -0.415551635309175     
  0.356760155146606      -6.582505215951581E-002  3.859925280191425E-002
  0.222054763834639       0.573619989686471      -0.337838701797228     
 -0.367118924940719       0.648043922019010      -0.818706349706845     
  0.376087814528570      -0.613188704143452       0.991715643784464     
  8.396819015385962E-002  0.735492511469469       0.229791151675021     
 -0.765682778476302      -0.688286309608127      -0.741311867558252     
 -0.626161886023517      -0.280622083848708      -4.212766366848707E-003
  0.434045601698593       0.562363932672194      -3.086136912582130E-002
  0.531156878394924       5.187342181500357E-002  0.111479252516105     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.7123378914284        9.24083045445954        10.9640095792235     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.59318082837236        3.21432296660263       0.375045515746599     
**************************************************
     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
--------------------------------------------------
  2.378555078181198E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79435477241173      -5.019084043690044E-002  7.076415454325817E-002
  5.053551613679377E-002   8.06333876909828       6.298279412831659E-002
 -4.119179368061841E-002 -4.486495795813061E-002   7.92857596638199     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62667558972767       0.920921299757967        6.26322770270669     
   3.73570209396853       0.683169752087534        6.14127241849530     
  9.521467387191406E-003   4.88653077750059        6.09822486356297     
   7.60773754031045       0.499097586314607        2.25473716872888     
   3.86108865900700        4.82512495673170        6.17745928656688     
   3.67044594166717       0.693916786461377        2.20179632668716     
   7.61128498746029        4.59329240811991        2.21529327052013     
   3.70585518754657        4.63736233312473        2.28573320933101     
   1.77634586429183        2.77390942843745       0.188110836738100     
   5.66689514360263        2.75525388901187       0.227060967410228     
   1.82669078105824        6.77406886942166       0.171814724995514     
   5.70798470831602        6.80448085953725       0.296064895561350     
   1.77369324836979        2.64672922080851        4.13967279768625     
   5.66802366987545        2.59948607999365        4.18918749275004     
   1.87034753432211        6.80105204304315        4.14274798339147     
   5.82263278660675        6.52864736049317        4.22216636495451     
   1.96166817676253        2.30203456923336        6.06202454515310     
   1.58728977996330       0.915769779607236       0.475447218393219     
   7.55498800046076        3.07344829051632        7.72158455204849     
   5.35654380053105        2.77106634353144        6.14416615883985     
   6.05333363529086       0.724544270323150       9.883781820260362E-002
   3.78442557727308        2.37945293006165       0.355372649359921     
   1.34820430118811        7.01641254120975        6.01010009302939     
   2.01836407826219        4.65977405499911        7.88360762503717     
   7.70468140100389        6.66102736262030       0.481596199721426     
   6.11059879107504        6.36958889082110        6.14138932204143     
   5.43056809955507        4.90075130524167       0.537457535840782     
   3.71598491309145        7.04059675751556        7.72346970244582     
   1.77584621193628        3.32552589314344        2.27426320676427     
   1.60994329388305       0.788592394251058        3.83149424517883     
   7.65955842616903        3.00096937315711        4.48017133784341     
   6.00536500079780        2.52950167717924        2.23952860825078     
   5.99237159807510       0.545800683003403        4.52987832757742     
   3.71517369794341        2.14828980888201        4.02002554526910     
   2.14833683247106        6.70453686252618        2.10457853749801     
   2.17687882795776        4.51588812484165        4.52405482290956     
   7.81516982051339        6.36759865181751        3.85364182741425     
   5.63289375189343        7.10590793218552        2.35850837667823     
   5.39495130803812        4.57725119214055        3.94488561198078     
   3.74962325902847        6.81823168404950        4.49726588080990     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.402208537009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.944981154848629E-002 -0.725367505259996      -0.195111196561970     
  0.486713986410352       0.813692315718158      -0.588534498873055     
  0.608759740663831      -0.117127298629704      -0.166747991976151     
 -0.622631106090431      -0.485305023204843      -0.325760155131400     
  9.037406031924129E-002 -0.210755076144104       0.124064075359260     
  0.112023374985381      -0.644237890139688      -0.579718980457730     
 -0.456095505568486       0.469286109354010      -0.219336933490252     
 -7.831650326953558E-002  0.706768108041052      -0.271349955438754     
  0.703055402037467       0.493498632089656      -0.377080665034483     
  0.427645974807231      -3.292116643750619E-002 -0.340503632386767     
 -2.922909553844589E-002  0.669738402102737      -0.528539855085014     
  0.746787644936753       0.452930842959731      -0.315923199928060     
  0.846540878952483        1.09643040254876        1.15688287919046     
  0.386377509173772      -0.232358911024093       0.536520711806461     
 -0.248163468845893      -0.721186988886186      -8.872085586230055E-002
 -0.403496824748244        2.10073467198690       0.257573347171041     
 -0.266832049612257      -7.546783331293844E-003 -2.060310176679072E-002
 -0.504833421461747      -0.526125299520014       0.330754900385107     
  0.219342812217753      -0.420656307752561        1.12834015290852     
 -0.119918887063099       0.335620762415426      -7.903494476330905E-002
 -0.450020986553549      -0.560045816093784      -0.157791927914074     
 -0.342894672576779       0.322014639621933       0.721896230255719     
  0.728296137804115       1.859547572397198E-002   1.08595592311969     
  0.190443806184743       0.121746658485419      -0.414299751144592     
 -2.958978760363858E-002 -0.841544652155928       0.712908300761543     
  -1.10658170233067      -0.257426908657174      -0.125530281319554     
 -0.195002308719644      -0.810496617334998       0.181889983743864     
  0.234489232320459      -0.619579601183126       0.440919231391424     
 -0.731858688937423       -1.10713691003743      -0.363643068826958     
 -0.705493720459173      -0.112885046766315      -0.675174137553312     
  0.236867418858042      -0.322725754211210      -0.382077822473291     
  7.990696773300064E-002 -0.133238244969606      -0.115786014522248     
  7.031641529584126E-002  0.629753820908418      -0.331229335991502     
  8.280542103866352E-002  0.734699112973081      -0.681157709007451     
  0.625452010259738      -0.444614149947347        1.08215852373865     
  5.504177548473047E-002  0.538997482306499       8.520221787583060E-002
 -0.595061309536861      -0.487497328393931      -0.539837226552220     
 -0.620328831526335      -0.277367626642011      -0.185887891981947     
  0.196279499113782       0.375138000470591       4.449342841592924E-002
  0.429969529566611       0.215284967766527       0.176841861457904     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.0375744906573        7.76853445664870        11.2784420267280     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.26996527253189        1.25047861431399        1.90907153993514     
**************************************************
     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
--------------------------------------------------
  2.378555078181198E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03783527239522       7.927373902038776E-002 -4.537227390612725E-002
  4.939879177424386E-002   7.94104894441708       0.133794836534486     
 -4.143330253452301E-002 -4.512800269606908E-002   7.97506147049624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82686488755089       0.714229313471891        6.10647859950986     
   3.80715403224346       0.826036485189525        6.04116890359505     
  0.126203134820127        4.57459992545684        6.32187152596190     
   7.78232868352602       0.520757282847346        2.16148607137169     
   4.13353471705804        4.79150417874886        6.36336244293095     
   3.70550439605374       0.570424585623789        2.11653555866375     
   7.73641455100411        4.61574669287803        2.20421848620747     
   3.93469992774472        4.48264758312500        2.19806785955430     
   1.89344002446321        2.57948723547932       0.331475959930109     
   5.95714615199249        2.52856657989536       0.185845003533821     
   1.90496215687082        6.63240284820398       0.328344251929835     
   6.00328255265263        6.65227424930595       0.194335117720563     
   1.88425259439110        2.65002647744936        4.20447009625699     
   5.89006606044432        2.80474828760035        4.28316009338077     
   1.87744182834682        6.70541181532888        4.37315670458150     
   5.94506166883940        6.73744745589505        4.30114621111051     
   2.15607061772267        2.46132094578836        6.17312610882523     
   1.83787421886833       0.664034737806047       0.722886109323031     
   7.98842344743378        2.83237487526711        7.95780953477990     
   5.55478732096215        2.96487554960426        6.31166751015032     
   6.17272461988693       0.584204370712492        7.78228408272797     
   3.78284927410348        2.51344470727556       0.657504442924737     
   1.48243808326242        6.86545748674849        6.39084898922551     
   2.12633831980177        4.59110728743745        7.93868046768192     
   7.90142182490299        6.51102491353200       0.655141499928533     
   6.20631427310007        6.23652955825426        6.21729587630800     
   5.75717593029566        4.55548439456228       0.586753787256619     
   3.92523451544688        6.80629297354324        7.77566725870229     
   1.60015577060839        3.14389988700814        2.33229840087566     
   1.97013298462788       0.853760991141315        3.84779204765058     
   7.97491640960969        2.85654920786827        4.50139680606089     
   6.28110935486535        2.42589778642809        2.02171881512515     
   5.93650388325152       0.803614638448230        4.56447309289614     
   3.85104563137045        2.56747642211802        3.86192796163255     
   2.11566796160170        6.24812453120756        2.24085769483641     
   2.08713446064943        4.64013186899556        4.64354473546527     
   7.85034428802015        6.72634040966173        3.92404991036501     
   5.79010160849204        7.10613936254954        2.13049864790667     
   5.78104470365447        4.65448601239794        3.81370816329519     
   4.03593029506294        6.71024882909331        4.53132942823686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.125450538610     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.707649715042357E-002  0.612649685853707      -5.907949452344611E-002
  0.729588718119994      -0.476039339245714      -0.108278491402639     
  0.854978036794712      -0.234213123105204      -0.179319723705033     
  0.192782284213108       0.624016329888179      -0.445918956893464     
  -1.67266511865609       0.175410763076773      -0.723119393995728     
  0.833834109921043       8.727290091833255E-002  0.705652845644263     
  0.492937072705800      -0.105597830453968       0.179949296851527     
  -1.27908161623083       8.428854984957913E-002  0.490071308388162     
  2.242273287021670E-003   1.52802577699827      -0.282616887351913     
 -0.253154763450272        1.62553114899327       0.213840522303148     
  0.339770262150692      -0.851066644647070       0.468837195242455     
 -0.765237300067334      -0.274728258256534       0.655265597879973     
  0.475929714065659        2.89825309203797       0.175813920304927     
  1.065436897570505E-002  -1.31213129731052      -0.811214889124286     
  0.723936777255117       -1.29434485326089      -0.903292995983061     
 -0.656085272852242      -0.534550764634380      -0.867122341179718     
 -0.174369797982856       -1.02851023003771      -5.941149737709281E-002
 -0.961522094169734      -0.458972336504600      -0.575652523698147     
  0.164945562385185      -9.927731121924988E-002 -0.719719134054469     
  0.116976036803474      -0.619602514090812      -0.169569211128662     
 -5.060677712389647E-002  0.848080250403639      -0.489715235294083     
  0.614022908502675      -0.520394454121189      -0.288526991049567     
 -0.240002182118076       0.545574959550215      -3.056617058141441E-002
 -0.211951561018975       0.206376317308627      -0.230310658821887     
  0.118309433192833      -0.210552899669867      -0.569598085958113     
  0.693806684045809      -0.154705163163324       0.752801740935444     
 -8.872374060890117E-002  0.862696965592248      -0.338829934275621     
  0.621590207964281       0.258631702793809       0.445541860603051     
  0.128280057102277      -0.377858609735238       0.194344994638949     
 -0.804841564865535       -2.11736751844402       0.212112092101139     
 -0.456901421901031      -0.147981086878878       0.298314117710140     
  8.242177494801183E-002 -0.627992217566703        1.40785314990015     
  0.261301546032623      -5.571896150008050E-002  8.829522145920594E-002
  0.466273598437769       1.053374170980434E-002  2.293472789532928E-002
  0.671177875706333       0.633692275928469      -0.111577088751522     
 -0.487978640467149      -0.310071850618217       0.354033584775894     
  0.173021778993361      -9.678072635508372E-002  0.408966752323238     
 -0.681770973791393      -0.332934988535396       0.506417525103014     
  0.315779257102542       0.571343363493521       6.067824613152013E-002
 -0.391388469299150       0.696793090305401       0.297814480801683     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3707036749591       -5.26090683093372       -3.67653924512964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3302377105975       -11.6944165093026        2.31603090647823     
**************************************************
     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
--------------------------------------------------
  2.378555078181198E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04810115673410       7.784856601487682E-002 -5.044372297397251E-002
  4.936045046600298E-002   7.93259835887342       0.130895078196774     
 -4.143686580569759E-002 -4.513188371208753E-002   7.97574732716000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.84855100856021       0.704127034043100        6.09158533754831     
   3.82246321946971       0.826318558857762        6.04491709478748     
  0.134988268433569        4.55854956104902        6.32301010162630     
   7.78850127700662       0.515664726376187        2.16340364512459     
   4.13293752926182        4.78374840054727        6.35300223738698     
   3.71056430807480       0.554215181026011        2.11732940145736     
   7.73764274061333        4.60531233961304        2.20740266268552     
   3.93364420674046        4.47016947480854        2.19598035630945     
   1.88984637529835        2.59018529815846       0.324551437765124     
   5.95872428950099        2.52571648550499       0.185598779837895     
   1.89436223336549        6.62556545917142       0.345419424193609     
   6.02160691462344        6.66719962334458       0.198057754821073     
   1.87912648909628        2.66176164761610        4.21530479172045     
   5.87909978903776        2.78700765259157        4.28344531241479     
   1.87969611228781        6.69297576776452        4.34905093747241     
   5.95839117167935        6.71179585991154        4.28566067178469     
   2.18485293525028        2.44417689538580        6.15125770269800     
   1.83243502656697       0.638783359476785       0.709234456738985     
   8.01866066758900        2.80567097916594        7.93358695833095     
   5.57184755775918        2.96120273956508        6.28133036499709     
   6.17365003116204       0.582662638354622        7.78802813222599     
   3.79934295133472        2.47302081711568       0.650063201613162     
   1.47721195737654        6.86887037493854        6.38352789653968     
   2.12877559956020        4.52265402666190        7.95292306344795     
   7.91655818143224        6.48787737764932       0.623034450367135     
   6.22329556708321        6.23105931051422        6.20107099036895     
   5.74342958163679        4.53725691881517       0.578350474717876     
   3.93088277035652        6.77007228002736        7.73904092061748     
   1.63521453161917        3.12506819156452        2.33867920880296     
   1.97563106751829       0.864558597075861        3.84944407507924     
   7.99366850909262        2.85572508040537        4.47530306154118     
   6.28792653921431        2.43071750491408        2.03386296791230     
   5.89420348567453       0.797905634406939        4.58805725075209     
   3.87148102179870        2.55696953534811        3.86755753047203     
   2.13041552704227        6.24501494601288        2.23870981561549     
   2.09295926854823        4.64284802446156        4.67006306600576     
   7.87306610945115        6.73648824899671        3.89816241789706     
   5.77141005852051        7.13014682883948        2.15075253964703     
   5.80161606685688        4.66297015252511        3.82327882267370     
   4.03657612138477        6.66855649981123        4.53047295143067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.208260551633     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.537225537436883E-002  0.600941572810140       4.954025562030575E-002
  0.698956260789911      -0.609432987509959      -0.110770823787950     
  0.660269737306759      -0.104523880373469      -0.154078497134834     
  0.242746470083909       0.880196920750806      -0.602302833967995     
  -1.49102762225014       0.192802536031152      -0.702560756362498     
  0.666199079431454       0.311280975848558       0.727961550516421     
  0.526169947863400      -0.325790948575740       0.121551616031847     
  -1.15792902560024      -5.611824538641459E-002  0.448903003922797     
  0.478360681911504       0.831461835276730      -0.124685533381092     
 -0.244326730861398        1.59679149668160       6.860894004828241E-002
  0.518373479330650      -0.978759370788979      -6.426306768346879E-002
  -1.03283655972105      -0.817450527983505       0.313959996579872     
  0.856294947622587        2.49865471689838      -4.157317078320033E-002
  0.140653225181621       -1.05732377112354      -0.942820188932340     
  0.847781714289949       -1.15983667051477      -0.604246011768000     
 -0.923232640104957      -0.352150562449147      -0.625056726431492     
 -0.386453917049744      -0.860500569329095       8.940007054678960E-002
 -0.949333033253551      -2.595124233358139E-002 -0.494444263704146     
 -0.163128536351117      -1.598425654359996E-002 -0.647286087459513     
  0.182193131515188      -0.590859157200080       0.248235003941836     
  8.776376376456568E-002   1.05433726075091      -0.530818812477434     
  0.404572575947489      -0.401643763611241      -0.317719197093584     
 -0.189721366849466       0.356621061756286       5.204466766752992E-002
 -0.246570290697676       0.769074819416824      -0.240246359182177     
 -0.211466686954605      -0.200983558486111      -0.320229584839514     
  0.786087186844624      -0.153302406396844       0.567344522068076     
  8.119833964573493E-002  0.928115007247112      -0.221168140171874     
  0.743991143396398       0.346875914003870       0.701219783986337     
 -0.145749566634694      -0.132309112037936       0.195451928927475     
 -0.856912687961739       -2.20586567350221       0.211048917158615     
 -0.574789748205015      -0.178055506387307       0.356039197050806     
  0.183970839531780      -0.598169389866232        1.30810299121669     
  0.553804164678570      -0.150989263549323      -1.401971058100820E-002
  0.250616575029598       0.172312977433298      -3.571045770414098E-002
  0.587390767650867       0.538603509926691      -3.189334680010830E-002
 -0.595756173216420      -0.365082970934254       0.218697282157747     
  3.331030554718409E-002 -0.201511405322329       0.441161580364027     
 -0.385722589139161      -0.489844640099861       0.597230568980459     
  0.333206828205732       0.261090230233095      -8.030973494433796E-002
 -0.292787773016766       0.720193874346746       0.187821455738454     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.0772274488404       -4.20739374352238       -2.67586704905009     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3400704837271       -10.3147422227378       0.795405900627584     
**************************************************
     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
--------------------------------------------------
  2.378555078181198E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91926530269016       3.240362686598778E-002  0.200475081252154     
  5.057204695620937E-002   8.00240616752847      -1.858655563643690E-002
 -4.174952078285604E-002 -4.547241883202385E-002   8.03592700169270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80447894440626       0.672501966408514        6.52112976372707     
   4.01414399606555       0.537575815293878        6.32401661312497     
   7.91374617630886        4.37646835517721        6.53506058189068     
   7.75383536323192       0.168813105128992        2.61218885634742     
   3.81285522995292        4.44490397271880        6.44653416475992     
   3.59081520348325       0.260443227286412        2.33698518084006     
   7.68711140159317        4.33622441911556        2.39517080058743     
   3.83658921682071        4.16685119874549        2.43481731888298     
   1.85278617543234        2.45475579902512       0.286274126093663     
   5.75979826478232        2.42804004135622       0.445207038505824     
   1.84236098711557        6.40512925763038       0.195287584219360     
   5.78515314470199        6.50417036517879       0.375260733106676     
   1.94808859650043        2.35206457789913        4.34263854245066     
   5.88617028714647        2.49801337358327        4.39430394318575     
   1.94458051227254        6.23850184259371        4.35376840213033     
   5.87122494324569        6.29856355608990        4.45546600558548     
   2.20341505638479        2.12180796434757        6.44295599872282     
   1.61430078596022       0.549034505234586       0.743055107317602     
   7.69124533497618        2.80233048859519        8.17051429798542     
   5.42838036222666        2.53252879998074        6.29193963792406     
   6.28798857647861       0.581270513706812       0.229573965011373     
   3.96699378035877        2.30477188836822       0.591064289979044     
   1.56398977578383        6.69029410320744        6.34840337469287     
   1.95706185262014        4.39317663248029        7.92211325468324     
   7.73098265257048        6.24534414636955       0.750857652386005     
   6.24060127896335        6.34345570837246        6.38830216444058     
   5.45949713970101        4.54523288458339       0.651880535555500     
   3.89338109463865        6.92614479698361        8.08727016683530     
   1.70687019427223        2.94802675883360        2.27625964464776     
   1.64355994934195       0.392801434592140        4.14245019706675     
   7.81613777067230        2.62862519158513        4.93642175152228     
   6.27400072589443        2.09408169986803        2.52697833407854     
   6.29514364044030       0.388491097769470        4.87662789153833     
   3.83505270156179        1.99127803777417        3.93370575278006     
   2.28321272958764        6.20060862352585        2.35542610398478     
   2.24934695900364        4.16885665234927        4.66908985051217     
   7.93157462935500        5.99950575880649        4.12991518965048     
   5.46618005829618        6.64015810249253        2.62083717736134     
   5.77657033506416        4.35564361633112        3.94603937391077     
   3.94190373581467        6.34853967961842        4.80676625357019     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.796106430673     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.876685471581364       -1.00820483030174       0.283075925941724     
 -3.241973892774661E-002 -0.745701925038966      -6.961562247133905E-002
 -0.239247138661980        1.60284198040018      -0.468328138549607     
 -0.496220674783667       4.166512157375347E-002 -0.227329378003426     
  0.657893129407504       4.412033877108638E-002  0.254091997695756     
  0.306833735012524      -0.348089429972669      -0.405973277607245     
  0.160843167032119       0.125075114062133      -0.419670812400394     
 -0.364449615047679       0.894601890337104      -0.243381717139419     
  0.278523308881934       2.855943831656955E-002   1.01632325007068     
   2.44176056030681       0.981735253574378      -0.113785335604982     
  0.283702024819127        1.11504264134666        1.13363154412461     
   1.15881708724789       0.442059622803370       0.310978435562602     
  -1.18108610254111      -0.935736919009632       1.400418666195028E-002
  0.111229366493493       -2.44378899356172       6.763765850351607E-002
 -0.186760774875940       0.761713281308831       0.226504967113724     
  0.668278615672736        1.07387303454713       0.595505525251527     
 -0.122966380295882      -0.310818775866049      -0.198897567947306     
 -0.102480179346089      -0.451047495774076       5.372956835331879E-002
 -0.510988289730761      -0.197744540274378       0.112863274685140     
 -0.228292049224500       0.948166383027864       1.516063570604289E-002
  -1.09703158669501      -0.992730928258706       0.236660834296204     
  -1.59004028441879      -0.702283090296808       0.638696136473450     
  3.806518913598027E-002 -0.497813979483413      -0.460276974428877     
  0.420442991380188      -6.397584186800490E-002  6.847035125784698E-002
 -0.136459286653702      -0.292045672511721       0.572917529182492     
 -0.343315294675813       -1.42538021965551      -5.385021982443152E-002
 -2.256146470062407E-002 -0.823331942208608      -0.149928854124081     
 -6.207354540810632E-002 -0.409589461485121      -0.126345124471643     
 -7.481452187284919E-002 -0.488536949383965      -0.462976605067661     
  8.503053223193929E-002  0.412238434899362      -0.635354830401803     
  0.874995404702143       0.297209765087804      -0.314889054928491     
  3.271611882137589E-002  0.639845919032080       0.212167773037665     
  -1.26067738987883       0.127033858140595       -1.43203422578692     
  0.766302017191545       0.520299138343307       0.384826476779153     
 -8.242160820211017E-002 -0.317170711285706      -0.554273035661853     
  0.102301136851857        1.11833764087369       0.249636573421136     
 -0.387316814797595       0.279683633612620      -0.110366586112014     
  0.446293911178879       0.675175978921235      -0.949107058133912     
 -0.628203907493643      -7.358093792132615E-002  0.610302610160696     
 -0.563081476691800       0.491097887556805       0.335923907697428     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.68194615910949       -9.10604589340405       -7.11629070313018     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.66122209027057        1.37141771113919       -12.2979061955889     
**************************************************
     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
--------------------------------------------------
  2.378555078181198E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88295222111022       0.123220818126719       6.208711792279865E-002
  5.026994849457490E-002   7.95854408832797      -1.365734445006336E-002
 -4.236836494854795E-002 -4.614644671465790E-002   8.15504181900710     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.81972890279401       0.598253561456434        6.45112086059209     
   3.89349808457988       0.421553661531571        6.49410316964033     
  0.129566618785811        4.47521388697592        6.34752624690423     
   7.56901679698469       0.236785949677669        2.38998322296857     
   3.93785883697598        4.39611509275437        6.58816600294081     
   3.63996339633867       0.196534752560882        2.27762638480794     
   7.56310117174389        4.36408518615861        2.42813399259158     
   3.82316182838519        4.18773881581031        2.40789632831543     
   1.85633665926118        2.26997740728742       0.392274783866697     
   5.86322870889422        2.34916268336901       0.318614830152864     
   1.90693916731626        6.24566576028489       0.393160516075231     
   5.84661325443558        6.25369618312196       0.336457283920438     
   1.75941539451162        2.38891103009216        4.42804851598435     
   5.75073273974553        2.33220515322003        4.37025952888969     
   1.83764449051679        6.38872154625112        4.40903989733416     
   5.66107055548650        6.37900816436407        4.44990905700824     
   2.19635810926689        1.94341297424009        6.48024022756680     
   1.71650692093586       0.298859513376800       0.762026077580537     
   7.73863767512009        2.80938088008611        8.16141306661024     
   5.35951339359663        2.51438230445595        6.64592368322120     
   6.10350041771629       0.173465450788813        8.16741173537675     
   3.74679882880239        2.33736014343652       0.752687166014928     
   1.39438662154546        6.51916394469681        6.42032469778833     
   2.20938884799559        4.39383218247867       2.925602761448064E-002
   7.86762177114331        6.11356716122153       0.723771265200985     
   5.99362513534031        5.86471757718185        6.62087722381314     
   5.72939481446167        4.37113581277585       0.856563606452617     
   3.79874817166471        6.65685187121750       0.110434157629170     
   1.49479388536660        2.75493134049542        2.41681569062350     
   1.64677443368556       0.268008709400099        3.94344461934903     
   7.74732153158113        2.63362075460350        4.87827035854341     
   6.03010346248014        2.01788241019746        2.31422551420094     
   6.14314503482425       0.412985044438778        4.73184255320841     
   3.88406157039509        2.11610424350404        4.07898574132824     
   2.28922510408064        5.98511973015787        2.53427850770073     
   2.00142073652302        4.44570336497546        4.99571595382504     
   7.61815404917441        6.17824233666781        4.14678003583983     
   5.45054350888313        6.78460271908957        2.12198764492611     
   5.55584719375964        4.46773781848239        4.16578114300620     
   3.81259264238506        6.68655019453030        4.68163006662262     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.144283442634     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.622929088918496E-002  9.362349491810421E-002  0.128234579997217     
  0.426133199991137      -0.124081446135024      -0.142234393788527     
 -0.754932119202195      -0.528948029860636       0.940130262465400     
  0.423132715986545      -0.333701156271163       9.985021305557625E-002
 -0.441447918186753      -2.819320735506438E-002 -0.412039714037808     
 -0.594016716599965        1.07571692908017       0.701566573347797     
  0.522901594588770      -8.730742238124749E-002  3.633363251857372E-002
 -0.623382141433091      -0.376492500256350       0.101175346232028     
 -0.547329474239619        1.65231886948391      -0.164841949449789     
 -0.390186180158441      -5.856443470686670E-002   1.15020772169632     
 -0.233190922861772       0.735808913766683      -3.053806710558549E-002
  0.147831571540160        1.16888202094454       1.601375514219336E-004
   1.44594957650896      -0.526032172128594      -0.474781506904026     
  0.643281857360727       0.557963550396495       0.688282345302104     
 -9.284837167169013E-002  -1.00241250548077       0.221632589303629     
   1.75510134699028       0.437982694931939       1.332666908185277E-002
 -0.689101811991208      -8.416971337660560E-002 -0.141248056493142     
 -0.809416113361627      -0.299645702797174      -0.131369552999701     
  0.819898331354920       -1.19967627913450       0.111360624250221     
 -2.890866181304872E-002 -0.204560168994296      -0.682154674288522     
 -0.127484559963484        1.11286746728050      -0.406861591876714     
  0.679290223197992      -0.950734587324214      -7.005274870754624E-002
  0.321330296793658        1.20793296887344      -0.229386709037692     
 -4.780588556167309E-002 -0.283977911629103      -0.121342831696868     
 -0.205557998488917      -2.083840743539850E-002  0.458070768450674     
 -0.527663355608198       1.680914315236307E-002 -0.235284817116446     
  -1.01820994774690       0.195401523309065      -0.268423600314809     
  0.422472487721295      -0.376300651621786      -0.822467785917919     
  0.265459084836050      -7.545136199523166E-002  8.996531621531903E-002
 -0.687425920077139       0.312285469951474       0.371182157928183     
 -0.658881109478747       3.914433287957240E-002 -0.218278791754663     
  0.563636643506163       0.444147296824617      -0.429665673583922     
 -0.662510614645014      -0.608289625400059       0.108538165594435     
  -1.17480171671419       0.196516914621942       2.996379940174859E-002
 -0.339723115945510      -6.779173421109941E-002 -0.554413623194207     
  0.933567158437875      -0.148227764967152      -0.939440489053342     
  0.432254401679336      -3.258473480811778E-002 -0.456139311942621     
   1.17275837264139      -0.789837411578460        1.39991372103670     
 -0.426833417900699       -1.19589588554211      -0.449838307807145     
  0.204395887830298       0.197119672153869       0.707098738351637     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.92807405405910       -2.76946700830463       -25.6052164808861     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.7294974341695        9.43094456946504       -3.42188440340081     
**************************************************
     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
--------------------------------------------------
  2.390630099373280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88812180793467       0.119623651395675       5.012283231597410E-002
  5.025079248790418E-002   7.95732347285318      -1.143688539386216E-002
 -4.237721831294602E-002 -4.615608955335850E-002   8.15674591018606     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.83547335508119       0.592193212769000        6.44097562655646     
   3.89328598857051       0.407150459107691        6.49752533481237     
  0.128892550048416        4.47674833306250        6.34986188641029     
   7.56432250368734       0.236789463468820        2.37027018361750     
   3.94911808156922        4.40351735845431        6.58042716625779     
   3.64569625842083       0.192002054977433        2.28902364659901     
   7.56944875688244        4.35464598432484        2.43530179628256     
   3.80986943425942        4.17982828974799        2.41294121018015     
   1.85195995926699        2.27054390582968       0.385288412494940     
   5.87559422502388        2.32135597005470       0.310806749063627     
   1.90221069508326        6.21735349260481       0.396946665235578     
   5.85324605164364        6.25599896601765       0.326788206511267     
   1.76463937730556        2.37008095618997        4.42795193947715     
   5.74814499852832        2.34376265562214        4.37092493061785     
   1.82967851580361        6.37311561187937        4.40356713970864     
   5.65724736329713        6.38576405290974        4.44299949070825     
   2.22981661159222        1.95061481590260        6.44717310518220     
   1.73584119724732       0.288736176528413       0.774015832989654     
   7.73313488713406        2.82145280413242        8.19484656177511     
   5.32989107308802        2.48853644694771        6.63098602962304     
   6.17732059308279       0.194551729166066       4.365276590851055E-002
   3.76009420860967        2.33340716251236       0.702102702090617     
   1.42075125215884        6.53792022940313        6.42650858621887     
   2.21195816868450        4.33085519608728       1.158656157457756E-002
   7.88945356982514        6.09046107392581       0.715859077394683     
   5.99881976118157        5.84114157461796        6.59039075871315     
   5.70837760778510        4.38159875191252       0.844908603586728     
   3.80360796869737        6.66417986613757       9.270261483262184E-002
   1.51803048803054        2.72937133622527        2.42048171590637     
   1.60656082825806       0.306434794965257        3.95904611944090     
   7.72520377297884        2.63745727074419        4.85353682879993     
   6.02937154773700        1.97938137950557        2.30944839592434     
   6.13259505249845       0.418065962525423        4.70471200671219     
   3.91154406600156        2.13078304364339        4.07536153561359     
   2.24474583473034        5.99044775465928        2.49843489432617     
   2.04170762701273        4.41121019505562        4.99442895771361     
   7.62370084535938        6.14462859825404        4.12919244639857     
   5.45798349835355        6.75774479384721        2.11990842242564     
   5.54294045760220        4.43590021875421        4.12595670698540     
   3.78486660335257        6.68463796161203        4.69729880591307     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.245183935818     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.155325651359663       0.117775084269270      -5.563584320910839E-002
  0.344649715791421       3.223144449514242E-002 -9.581924762567506E-002
 -0.514863537234570      -0.592268746290217       0.863553604497235     
  0.554818575117411      -0.416513181741952       0.166810694776969     
 -0.458768428760395      -0.313919701674404      -0.324095800551979     
 -0.573960237251217        1.09272965541535       0.536100100256446     
  0.371126591465905      -0.181416549247093      -0.175745925156110     
 -0.517134083276607      -0.427397202985063      -0.109399224825448     
 -0.199752717735770        1.45515165623471      -0.113828148149989     
 -0.726720227190111       0.268427132588592        1.04911082746156     
  4.205871229953852E-002  0.751555661580280      -7.873898029333622E-002
  0.144368763548144       0.726540403827869       6.359545184346625E-002
   1.30677757805082      -0.377127259979698      -0.470351220370583     
  0.782945623134398       0.397117994546424       0.669054968615975     
 -0.154197887839936      -0.615225744080656       0.140645021343302     
   1.58707048263994       9.622878312746058E-002 -7.628957389362208E-002
  -1.07110900270376      -0.194109158704484      -0.106239221658365     
 -0.886095458185030       7.548777729190809E-002 -0.289054317668732     
  0.822097616594071       -1.25997167273248      -0.134598452562574     
  0.330098791536763      -0.199412808431140      -0.593890541479741     
 -2.171795878503367E-002   1.17004265586312      -0.680498451038901     
  0.653149804618223       -1.07331398600351       0.237180401583578     
  0.113560297388907       0.903407181839624      -0.199352374710151     
 -0.210022130501166       0.186682784065196      -2.189906662543431E-002
 -0.360018609538503      -6.463286162207542E-002  0.331533686023820     
 -0.440217992629671       0.209836012982584      -6.538678860780202E-002
 -0.864237688042102       0.131132172017797      -0.205999549335360     
  0.286586836889960      -0.524125012397716      -0.674678101657737     
  0.189122222437758       6.607550523913719E-002  0.257611374789092     
 -0.477996081595196      -0.244043243073759       0.416818734078018     
 -0.514970939106109       0.112999059272018      -6.464896491756332E-002
  0.464055592415286       0.625923716739911      -0.426670427351097     
 -0.507693234183210      -0.666873645063010       0.263772098395757     
  -1.34143613910874       9.031468725723663E-003 -0.145529107686501     
 -0.126905466086877      -0.135677579561005      -0.316711715070746     
  0.545757179911360       0.115438644603120      -0.930935777871655     
  0.376499924255584       7.930752101570519E-002 -0.254608629692222     
  0.977079076279157      -0.633177447446258        1.47099869246701     
 -0.331654166522477      -0.817992516958075      -0.288848451581246     
  0.574905673463970       0.141853962744791       0.433847193166333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.08378188026481       -11.5041370890795       -28.9032724004250     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.0285409217637        10.0426303062576       -2.66760540133160     
**************************************************
     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
--------------------------------------------------
  2.390630099373280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97211450895497      -5.530359788517290E-002 -0.189008660768377     
  4.913398236184440E-002   7.89227711334517       0.125494914950544     
 -4.157709550341415E-002 -4.528461800502501E-002   8.00273866963288     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.85149051680653       2.182187174098403E-002   6.28030492860372     
   3.73917369150498       0.104206788787471        6.32599657302207     
   7.85806141998573        3.94616894952294        6.37003673031662     
   7.71255952316167        7.70279139889853        2.51064724155146     
   3.78506442654103        4.05173721331318        6.58162389373482     
   3.62126714682499       2.051467875542845E-002   2.42690433447830     
   7.72169539807523        3.90381876047297        2.32657214334539     
   3.83147603477343        3.84102632484722        2.44397691152702     
   1.73834653474991        1.95567913843903       0.519819872825043     
   5.77343919006096        1.90943968971807       0.243292585900682     
   1.82334427814421        6.03997453642489       0.593300466999257     
   5.82411960889003        5.96224520190717       0.444576440772950     
   1.84577981367718        2.05910754148996        4.29623169917623     
   5.85903841899206        1.87462719780199        4.24941926880898     
   1.79192290224372        5.91510421389836        4.49526906445555     
   5.84781414607636        5.85370312315171        4.38835292364409     
   1.96492854179062        1.52711711903050        6.36526049804436     
   1.43258442742633       5.863547963500509E-002  0.785400250027896     
   7.78041187726201        2.17606480037357      -0.113732261502484     
   5.33425619353693        2.34550087728160        6.41890025042118     
   6.05241483868708       0.104049773035040      -1.565574323595284E-003
   3.59391346770955        1.69182149012136       0.742819580175385     
   1.49427566537346        6.20594382930110        6.48807322801972     
   1.95709808165289        3.95248732944248       0.139546293566769     
   7.75051991591377        5.82786035018848       0.851704818413057     
   6.17660200165583        5.66120082493176        6.28310981053678     
   5.60189464288951        4.07749642596408       0.733055306776465     
   3.89186383659457        6.15321890087983       6.148217496688678E-002
   1.48687386238003        2.39748240597345        2.52922872210111     
   1.84049306157192       9.361688755010515E-002   4.07934320673938     
   7.85859556772742        2.26418914745433        4.65125810479762     
   6.00077714217774        1.62376939794614        2.27846987051765     
   6.24435958236273       7.592629724329407E-002   4.65382614666276     
   3.82668959956962        1.86400422931978        3.75139666981847     
   2.11913610399865        5.66448783627302        2.54165315868115     
   2.25281490386820        4.01957583504049        4.84107760625077     
   7.86879709994546        5.65250058925115        3.98825458353610     
   5.68565433170869        6.41280536616609        2.64401640782359     
   5.80520829662679        3.81283431193028        3.96203227364398     
   3.90668614393956        6.09481640519028        4.79380039168497     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.907752078616     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.898297979981810E-003  0.528592820121208       0.663504790050287     
  0.550388290765158      -0.834505242627342       3.405625439024466E-002
  0.194507014835351       8.805029476029254E-002 -0.404094131518224     
 -1.799334575412830E-002  0.502738169846142      -0.662085014862413     
  6.861062524272274E-002  0.935864098589025      -0.233265919335981     
  0.636450635283601       -1.07293212978896      -0.648015387514163     
 -0.763462171158387      -3.998189158537185E-002 -0.144939623728610     
 -4.730019724722875E-002  0.170153272195958      -6.015666767813629E-002
 -0.750863140177842       0.853950885148819       -1.10422308927871     
 -3.662047204970301E-002   1.55944436710869        1.77918348261975     
 -3.023687196637407E-002  -1.04966724772944      -0.759101001294252     
  0.135947301658594        1.09071693695690      -0.426777441638979     
 -0.265250758017510      -0.124194167322781        2.80381926648819     
  0.282543853107744        1.77475760415414       0.559473405619268     
   1.65620959936686       0.281585980809949       0.270036624758923     
  8.952231330859765E-002  0.259873272447347        1.62918159168442     
  0.545068983798310       0.450609660545915      -0.424332104288820     
  0.335495074424638       0.128159169915482       0.258827368718991     
  0.574629853463775       0.204980930332249       0.386623031671334     
 -3.761617442226711E-002 -0.855262612486255      -0.603439863352174     
 -0.270426801091347       -1.94942612819002      -0.469465526342209     
   1.07014475666590       0.468049380594376      -0.233413040965012     
  6.775714331341759E-002 -9.330716927516575E-002  8.913828514970261E-002
  9.717268769607094E-002  0.166292756677407       0.346638924784641     
 -0.349356385304577      -0.407497558224371      -0.414529291630299     
  0.125954608610384      -0.588349822564294       0.391512872198138     
 -0.194162703046406       -1.26264175502086       0.202167950422438     
  8.328598602152995E-002  0.379439816653992       0.356180303868311     
  8.067879707480224E-002  9.770329794566568E-002 -0.854544136661376     
 -0.919749404833897      -0.702403631681418      -8.506455294984380E-002
 -7.392502399986492E-002 -0.354438169805060      -0.495338130557096     
  0.645075712639393       8.735268048054012E-002 -0.961542579860655     
 -0.838653292689024      -0.487000575937789      -0.341299038256380     
 -1.746225671382585E-002  3.737279134567462E-002   1.45731283094965     
  0.369113103754793      -1.718261935831226E-002  9.742933859575940E-002
 -0.754650546054291       -1.07284309129238      -0.438187147355063     
 -0.180834822961864       0.179004292397278       0.260948985076896     
  -1.03898080101205      -0.164900297974150       -1.62760414867531     
 -0.652535231523761       0.461443017292226      -0.264458521729036     
 -0.356173264657735       0.438131367920293       3.386767384118444E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.39141295925237        25.4212888762913        15.7250875001855     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.12981077350242       -2.05636736424800        15.3689653041403     
**************************************************
     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
--------------------------------------------------
  2.390630099373280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96475460672384      -5.511056955636224E-002 -0.186112916906447     
  4.911784919671860E-002   7.88456824372372       0.119197711772515     
 -4.157047199726617E-002 -4.527740386605167E-002   8.00146378046316     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.84821900286546       3.358315725641729E-002   6.28528752807526     
   3.72738515395216       9.547522336822335E-002   6.32997442113322     
   7.85606135114015        3.94208668630825        6.36288920898525     
   7.69470689657683        7.69180568838555        2.51090395655414     
   3.78852690098369        4.04814975972241        6.58355811810450     
   3.61549711221412       1.258185310846296E-002   2.42292694852756     
   7.72693056427906        3.88647734871767        2.32134435700279     
   3.81587097313203        3.83486050798591        2.45701130198467     
   1.73421411018782        1.94195536816526       0.519508845237228     
   5.76159536530098        1.91057923461839       0.232464408372807     
   1.81388368979237        6.03329174417459       0.596718066450002     
   5.81911275776380        5.93112621430521       0.440905109953989     
   1.85388707861130        2.06018238137324        4.30131016160219     
   5.86927479064453        1.87811746734859        4.25186414224804     
   1.79024402433645        5.90726170354970        4.47586299159162     
   5.83930083272986        5.86046765255114        4.40162379662304     
   1.96708780133882        1.54735209126360        6.36049734179905     
   1.40729568259267       6.732086293602432E-002  0.780579634263092     
   7.75799210225502        2.17171850958323      -0.125653380838473     
   5.30598961950711        2.29172959152640        6.39773694989269     
   6.03481227026290       9.273346537701561E-002  3.048921405420232E-002
   3.62512396658305        1.73414015831775       0.735870996174886     
   1.51498008782276        6.23311784354357        6.46557403137419     
   1.93358577894514        3.96684169446509       0.188178764412030     
   7.72414258333561        5.81376004258470       0.890597165769604     
   6.16517739008097        5.64909290674146        6.31684329598455     
   5.57271273499525        4.06978767210054       0.743645933380562     
   3.88738593312546        6.12110216382385       7.163343123803169E-002
   1.45924270386419        2.41242098162537        2.51724749146905     
   1.81835376198826       7.693646759211423E-002   4.11654267778886     
   7.87631603306059        2.24554185050696        4.63328428148064     
   5.99329463895240        1.58216615176707        2.26715361497226     
   6.24141635408028       8.585830743114760E-002   4.65426140005281     
   3.84736550676585        1.87190044096864        3.72939259047469     
   2.10988506905294        5.66342135354402        2.55050091896102     
   2.24768762848527        3.96075692384491        4.83689890371607     
   7.82999963976951        5.63938450520885        4.00688298002591     
   5.67929522940013        6.39803376126406        2.63187382633718     
   5.79554187721863        3.82875866748945        3.95590941987655     
   3.91054725291826        6.05677477822583        4.77136373817257     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.010869943588     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.782798233031659E-002  0.453049910006661       0.591124086277371     
  0.548637008691486      -0.861429593343592       2.070286882134004E-002
  0.293099341929122       0.111124730929980      -0.444042092525653     
 -7.734291667492747E-002  0.437283271800776      -0.593076500504214     
 -5.183907433703014E-002  0.767817033989895      -0.151492725882868     
  0.782607272235311      -0.920917307286861      -0.608722490667445     
  -1.06641667792448       0.220943318555473      -4.436849975698132E-002
  6.036690271636035E-002  0.348107187527131      -0.223491653554248     
 -0.522163813348222        1.26734960782381       -1.06905749065582     
 -7.143591911431310E-002   1.25730401993001        1.94260668251191     
 -8.230783466108475E-002  -1.04517330211307      -0.786019066996424     
  7.948073576905344E-002   1.42040108559198      -0.233969117556839     
 -0.250429012156739      -0.402748742897908        2.51116738953063     
  0.101857712141102        1.86233873683844       0.335543245013057     
   1.33549883256141       8.273072171117142E-002  0.559492213442515     
  0.182689956596050       0.126735304132484        1.22843746821259     
  0.591306257078455       0.391632413363744      -0.247104468682725     
  0.546274327706212      -9.353335153292179E-002  0.231928173593285     
  0.594259032040582       0.237460109890758       0.292968628045748     
 -5.625259226531724E-003 -0.596488193110829      -0.555555383275189     
 -0.229947644773008       -1.89402399042303      -0.643941259643896     
  0.557212561365405       0.171156358485456      -0.183275726503580     
  6.205511524939208E-002 -0.331785530288269       0.195347438559331     
  0.109315774038673       7.825450815389583E-002  1.020711757529419E-002
 -0.104923184289911      -0.385089083118795      -0.668918799990681     
  0.113458394153753      -0.578799690340162       0.150343441967415     
 -7.448450395330881E-002  -1.46551074216384       4.935703616859446E-002
 -1.767616237631459E-003  0.527724421731943       0.277433746952015     
  0.486753589944951      -0.298514736345488      -0.554754619248506     
 -0.596916025931555      -9.955702949930750E-002 -0.363108352607095     
 -0.291291477537258      -0.224726098723723      -0.330297665048797     
  0.643842268790723       0.363239921485622      -0.751472000461573     
 -0.830356357767239      -0.688489675203651      -0.234954454911234     
 -0.384477149416475      -0.245238828938041        1.52499378014699     
  0.328852090065983       2.946006815594542E-002  8.197279143740158E-002
 -0.708572743447086      -0.622750275413193      -0.392867757173231     
  6.203746368759820E-002  0.154849047625662       0.270090623682625     
  -1.18318053039144      -0.122173367079697       -1.26225859960660     
 -0.540027350654006       7.616644680103422E-002 -0.105725225486405     
 -0.311663656158192       0.516373784447501       0.163072573544170     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.0976033948759        27.4842841572037        12.0933928618336     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.63775456031491       -2.37755379946792        15.0223458606513     
**************************************************
     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
--------------------------------------------------
  2.390630099373280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91317039202700      -5.120147833976865E-002 -8.228958230134888E-002
  4.923931155164420E-002   7.86154354363585       6.750958907225935E-002
 -4.150153569523182E-002 -4.520232035992180E-002   7.98819495532486     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78906673940065       0.178280688322766        6.45885182842453     
   3.71371806123026      -5.544603475263535E-002   6.38541671516607     
   7.89026720637772        3.93734344159294        6.32116043234443     
   7.54137795828019        7.62585741242968        2.57296127679563     
   3.82759169538222        4.02880190375890        6.63083506519447     
   3.67324358115763        7.76536743271232        2.45011537623708     
   7.69899801288646        3.74871116913449        2.37157272120454     
   3.67600832617843        3.81607691060950        2.57109163144959     
   1.76815372951472        2.07466538418766       0.446794469660903     
   5.64400429934829        1.91739472867668       0.391541323833876     
   1.74032914857151        5.93137160995506       0.497947599599199     
   5.72199416932080        5.81913677529567       0.512030704397156     
   1.83976767492754        1.89010152226091        4.56979247453127     
   5.75068451709144        2.02378928612071        4.39234411420968     
   1.87076963586681        5.89436660052041        4.57178821583875     
   5.78051239920365        5.86618662157796        4.60206355324347     
   2.01327740352362        1.80462722096642        6.61206371279622     
   1.62307694228674        7.81837348062415       0.822656510725902     
   7.54652995136535        2.11006419438772        7.88959000744120     
   5.26142316743018        2.03979518666392        6.45248912379524     
   5.90340303680957        7.73586007557991        7.91090107040275     
   3.70764215174283        1.84798403034010       0.721492258995073     
   1.52635118119756        6.15434104712471        6.57274906432730     
   1.91469322565739        4.01372331986784       0.138164536424231     
   7.70309427261759        5.57379322929692       0.820407324202255     
   5.95444475006129        5.21649295992665        6.67191793861126     
   5.44977459925755        3.99161089623098       0.778280201319148     
   3.74840048944358        6.10879260944571       0.200532259538329     
   1.65599629247109        2.15452905542969        2.39512873501993     
   1.47730601106302       3.115411493476183E-003   4.20880613886218     
   7.70161192205361        2.15220522647174        4.68893321995520     
   6.20322200585909        1.72125182913690        2.30911722751393     
   5.96179544557533        7.79357023926446        4.69918186531964     
   3.76737041950435        1.62673649700999        4.20290486600212     
   2.18238398597790        5.70139807387554        2.56961475790979     
   1.95266320307382        4.03441609666956        4.82435333989097     
   7.77212267349694        5.58566615522133        4.24623492813615     
   5.30300780055397        6.13818582662072        2.29213923402752     
   5.55319625893093        3.96350478652478        4.06361090606128     
   3.78053291878015        6.06029694833987        4.93101533736510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.275243508462     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.671438419616480      -0.352922030148995      -0.369237834941231     
  0.927646668837449        1.27708278670615       0.696775689983634     
 -3.855281250182691E-002  0.213751497422931       0.307991980105756     
   1.06615868807559      -1.075936889688018E-002 -9.761221992435000E-002
 -0.123360135031831      -0.682039384004096      -0.304567771980232     
  -1.11458033200642       0.442352890806903      -4.731594768651644E-002
 -0.331364666983454      -5.266973656141795E-002  0.372672782652309     
  0.174281281099910       0.152724623893050      -0.497505007599156     
 -0.218873879400805       -1.16218917626388        1.19233370150518     
  0.630060631714120       0.302108030591700      -0.598169432355608     
  0.500329696149411      -6.099275730582056E-002  0.829051425352894     
  8.824384754561156E-002  0.537249984969275       -1.33792985199641     
 -0.546129627249714        1.16188013077216      -0.942567135545214     
 -0.589082800543080       -1.25610948268764       0.723350693434619     
  -1.34344875188155       0.626542429138016      -0.455089847573006     
 -2.377404991534398E-002 -0.558885469868274      -0.405275817844640     
 -0.157278861627610      -0.733086237167080       -1.18757566080805     
 -0.532747593481112       0.384140573240578       1.504046709962875E-002
  0.759502574422915       9.368449192346853E-002  0.702136012252350     
 -0.186066641775905       0.616520465250442       8.670853415377054E-002
 -2.217399924177703E-002 -0.941553467560475       0.873774007211650     
  0.856066615524983      -0.318281054479467       0.677894845347875     
 -0.453697696250639       0.486304858705643      -0.536953296633580     
  3.053031426620256E-002  0.485391566737133       0.535410186712862     
 -0.457625970912425       0.438908986135984       0.506291052368756     
 -9.710600632295335E-002  0.834508225462480      -0.951494640380447     
 -0.357965723226703       -1.06835698236443       0.838467032233807     
  0.488954767613769      -4.736085276153187E-002 -0.240795736203559     
 -0.739207227300879        1.06247258379835       9.156365282066288E-002
  0.192567006127679       -1.02743467618755       0.199701239801758     
  0.291194386611441      -5.951914924341023E-002  6.254013523236521E-002
 -0.366511390404863      -0.220977521467487      -0.116923832487349     
  0.552288819664264       0.184442715914615      -3.025536462200518E-002
  0.289599719977701       0.400611626582015      -0.524161710067948     
 -4.658785199789051E-002 -0.250366569971975      -0.424440357739023     
  0.719265599297837       -1.30706152498734      -0.186724184898002     
 -0.692562955180555       0.183170230941817      -0.595323175373060     
  0.944324600234593       0.721188873872767        1.34660942121702     
 -0.101528161598089      -0.322491813619107       9.799681493049625E-002
  0.722945192080593      -0.143079458013469      -0.325880082993164     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3542698325501        31.8295035153380        23.2440049679411     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.151761298895013       -1.02465867230289        8.25023498407361     
**************************************************
     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
--------------------------------------------------
  2.390630099373280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91034334575437      -5.423127726970393E-002 -6.526810932107716E-002
  4.928067558362974E-002   7.86259096947140       6.077324844936070E-002
 -4.149309728006820E-002 -4.519312947241247E-002   7.98657073336704     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77847388388508       0.184135342524722        6.48143028930854     
   3.77153525648341        7.79316953867040        6.45815646080331     
   7.89618417664876        3.93985324872494        6.32129569317290     
   7.53455593692141        7.61754413819322        2.57909813250587     
   3.83074861829283        4.02361497436241        6.63507700063979     
   3.66939329640445        7.75764625211347        2.43975609719286     
   7.69303757887694        3.73341326366600        2.38650484493230     
   3.66540257785431        3.81326017486814        2.58038500036732     
   1.77909612621559        2.07888667006583       0.456335648071201     
   5.63990096258485        1.90317951327369       0.400358260836141     
   1.74070433931820        5.93005094957401       0.492731048129911     
   5.70628453968680        5.81135819974283       0.509343115312383     
   1.82694417953591        1.88063202991794        4.57354007844670     
   5.70507308304176        2.00954985894394        4.42273758029045     
   1.86334113786774        5.90827104501360        4.59105000213893     
   5.77372966365611        5.84336689529681        4.60714186024514     
   1.98514438591620        1.79952129593525        6.61512683715728     
   1.63821802590645        7.81887782557035       0.808826443770376     
   7.56436423183676        2.10242567458506        7.91909944024651     
   5.28223381245858        2.09026416899430        6.51196418725620     
   5.90859976154112        7.75656239957544        7.89098848440599     
   3.70207550624728        1.81127979068653       0.758023697834174     
   1.48450136268026        6.14863220139570        6.57640087090004     
   1.94275329917746        4.00026533499844       0.106020765859106     
   7.70500239391666        5.57100271343968       0.819836503618140     
   5.91669758790150        5.19620932060590        6.68230787522910     
   5.43963206982114        4.01840717247727       0.821728437365152     
   3.74404011839494        6.10280168867136       0.181744276711513     
   1.66560778371028        2.15933392561377        2.39399495648847     
   1.51272749176466        7.81615711645359        4.27854866233738     
   7.69185705470980        2.14501086169950        4.73231907930885     
   6.20988139099409        1.77400766451698        2.34742326657992     
   5.91955019392311      -5.858422672775795E-002   4.63732494532794     
   3.76891989247884        1.61014492243270        4.23695644121317     
   2.18164993541234        5.69773219246028        2.56900277555233     
   1.95301346024041        4.02739759990492        4.82766346860008     
   7.77413920132500        5.59534363280119        4.23016616210084     
   5.32903809731255        6.11591918317460        2.31166752777566     
   5.53946881356096        3.97999045672943        4.09628694601936     
   3.76268362874556        6.07826384876085        4.96175517162360     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.232919025744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.464247265035983      -0.297787741666977      -0.507474239887024     
  0.735320246615559        1.54519393159419       0.732795249199133     
 -0.144113860096443       5.879453311068730E-002  0.447527913623639     
   1.00733180276281       1.150251498177671E-002  1.797397522634592E-002
 -0.257405656657365      -0.699617659420617      -0.487641656513112     
  -1.09272757247064       0.313405514946216       0.107280695508748     
 -0.388227441957799       9.746458982583699E-002  0.363209069313874     
  0.232799570718478       0.175910351461487      -0.391833724283135     
 -0.382764638992846       -1.30434319185409       0.919358762075303     
  0.852690513182420       0.667637353504584      -1.520277241402598E-002
  0.435382197663212      -0.180798732282263       0.844281399732575     
  0.382854392603993       0.713769302640007       -1.04780977077550     
 -0.514143034677377       0.955591097092619      -0.859351175580156     
  0.146987458899537      -0.956392577935855       0.673311677285315     
  -1.38288736287345       0.108270262238193      -0.692293132011208     
  3.969037517041768E-002  6.230164215051836E-002 -0.363987264420603     
  8.128492104517972E-002 -0.819733396573367       -1.12196394826627     
 -0.543685078367080       0.320438270218645       0.116635178107850     
  0.622788488897258       0.224927325066018       0.792222749591708     
 -0.317782561602345       0.347897152623093      -0.458117249305978     
 -0.222155880436270       -1.24692054598138        1.05542542229118     
  0.985048153436891      -0.223677212992827       0.527663657063882     
 -0.338684263431676       0.477907959823610      -0.552479152864167     
 -0.115674155792315       0.721816791070797       0.777961284493308     
 -0.507743285573578       0.422878486342567       0.473468018337043     
  0.190990567359099       0.950963993585222       -1.01164514525529     
 -0.410277178168787       -1.55751077992181       0.690102728564264     
  0.493215107085759       4.598462943340126E-002 -1.266984851100048E-002
 -0.745437322777534       0.989596103628612       0.282968634709589     
  0.237257014994331      -0.343150419058201       9.418775863990200E-002
  3.753272604868697E-002 -6.020374459376195E-002 -9.174254350325257E-002
 -0.432026508445937      -0.573717974912149      -0.351411615254485     
  0.412027447978218      -0.121611123597031       2.100079589050313E-002
  0.107256368506864       0.368099133989892      -0.565371193698666     
  5.156648030698284E-002 -0.233730857051889      -0.462073556036355     
  0.716093695396717      -0.942491046517567      -0.229868791429757     
 -0.770001636486687       2.799505913893947E-002 -0.456083619438153     
  0.696099737279833        1.05941939017988        1.15249506367125     
 -0.220830667980807      -0.793920971728137       7.637962527659638E-002
  0.797956140736954      -0.300360121913583      -0.515210097018281     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.0057859768476        36.6345328490160        27.2484810876983     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.22865549001373       0.657697304277976        4.94743374347036     
**************************************************
     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
--------------------------------------------------
  2.412657059834635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90756301375256      -5.709373210445042E-002 -4.909741072287044E-002
  4.932990777035772E-002   7.86623301281748       5.568385741371130E-002
 -4.148895664322690E-002 -4.518861960572705E-002   7.98577374564598     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76682835259616       0.189312225767719        6.50389993821836     
   3.78054881909731        7.78471579228437        6.46736902603194     
 -5.531827066382523E-003   4.00079231047687        6.37155489747370     
   7.53000842362164        7.61249247517488        2.58696857093762     
   3.83435466854976        4.01883537946963        6.63919482929691     
   3.66355519355390        7.75289152807526        2.43180703433738     
   7.68550280799445        3.71936924347605        2.40249327973915     
   3.65545643287869        3.81206104839783        2.59004632903031     
   1.79001338614899        2.07632423453227       0.470987830680920     
   5.63997925558529        1.89098001804431       0.411417007525923     
   1.74238712164782        5.93026096733717       0.491317678440693     
   5.69399929473262        5.80982959785752       0.503970240692769     
   1.81356843630202        1.87496657603325        4.57533237930793     
   5.66142858679179        1.99244103371718        4.45628907353212     
   1.84958335290367        5.92279398318491        4.60859057855122     
   5.76594695114100        5.82149506152092        4.61116247164111     
   1.96067497293508        1.78163654262329        6.60123859902489     
   1.64768464091339        7.82791245860935       0.795715781246970     
   7.63559689715683        2.14322913302095      -2.643372840493832E-002
   5.29902672681338        2.14453625530383        6.56581854859516     
   5.91000780875585        7.76539040159423        7.88637273387935     
   3.70851365406936        1.77141364944890       0.801006299037774     
   1.43743437251009        6.15391159449747        6.57149668420757     
   1.96919113720761        3.99728853329220       8.630161093993929E-002
   7.70358714854040        5.57712217153778       0.823930528073811     
   5.88221747011983        5.19391256697486        6.67715704809168     
   5.42324857265696        4.01923340138170       0.872689581753638     
   3.74363623748041        6.09955903830545       0.161544581459286     
   1.66344560349006        2.17709443499039        2.39933381283434     
   1.50171897608404        7.77122850029915        4.28697868673722     
   7.68435418008042        2.13423072647308        4.77423071732101     
   6.20883443498563        1.82111245743501        2.38342251802341     
   5.93472592207184      -5.582654231521669E-002   4.64621154296600     
   3.77035408964520        1.60088814094321        4.26429443801278     
   2.18119465179793        5.69455726501748        2.56414043753302     
   1.96565540928510        4.00631277933441        4.82930199385729     
   7.77175979946564        5.60706894061506        4.20923240220774     
   5.36460144166170        6.11317488201358        2.34890975145561     
   5.52519298423575        3.98404704947869        4.13146962631165     
   3.75301821049942        6.09429917496239        4.98790459797090     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.283442713095     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.239015961305274      -0.265952937185521      -0.638006974346840     
  0.541003335683745        1.70960815922922       0.687180389621975     
 -0.221318843412025      -9.865740673931631E-002  0.576818556636975     
  0.898618119943128       2.002643636832233E-003  0.121009655006411     
 -0.419945354469329      -0.659445685682980      -0.665955438876713     
  -1.00493479504627       0.169156915267191       0.297428139431398     
 -0.468984636313767       0.279774062009205       0.327937085808055     
  0.293392228088537       0.173367091827274      -0.265251843434631     
 -0.454462764513502       -1.32635349674341       0.402799117256525     
   1.04887230861162       0.954298645559344       0.587092960828643     
  0.321596623552605      -0.191802768848278       0.757871730421882     
  0.590226252139743       0.572350006024036      -0.505745510002287     
 -0.447895758465940       0.749221579215832      -0.812879444701344     
  0.895355794011871      -0.688129290057413       0.543447506079297     
  -1.19385827162535      -0.578284520894741      -0.886920749390024     
  0.106962648908286       0.614362507478308      -0.386426789819457     
  0.281274015218100      -0.784485674831643      -0.633663037197171     
 -0.513747288640024       0.172167446238272       0.211588995051281     
  0.361707461571324       0.311488099788846       0.790262821533271     
 -0.327261849294076       2.283069633133428E-002 -0.880081385448165     
 -0.365178363797920       -1.29847596906786        1.14237185015855     
  0.882709808673658      -0.114813631756100       0.316954826916852     
 -0.189875375747946       0.368261828794411      -0.406436724089872     
 -0.255726769748004       0.725575761051093       0.905752428194066     
 -0.529548325707826       0.368126832733223       0.397988642604141     
  0.490027563594539       0.963144073915421      -0.806402486120994     
 -0.317526115074667       -1.39091594347457       0.354510173352667     
  0.435559533780786       0.104101239474144       0.226897004754879     
 -0.670884341115724       0.824767824001876       0.410297033059618     
  0.257971367968348       0.456460064576256      -6.235456554403428E-002
 -0.159523521228691      -2.569998867491408E-002 -0.204842357491596     
 -0.465316523049896      -0.936536448426205      -0.507732370888181     
  0.247002321556302      -0.290137993448928       0.105357144313603     
 -0.197906008929968       0.260347598910411      -0.600449161273224     
  0.123635022133040      -0.181031881437541      -0.444871815081262     
  0.594429187239168      -0.416101956318860      -0.233464301077157     
 -0.780750463969366      -0.187222012495098      -0.295059002004348     
  0.470403529012569        1.18777204031218       0.655642291107220     
 -0.302105812092400       -1.10606147918109       5.487454405369591E-002
  0.691081158696796      -0.432370618365832      -0.674655216364282     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.6530080547020        39.1571440049700        26.8021267710904     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.14041730606169        1.31861959633820        2.31249505717238     
**************************************************
     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
--------------------------------------------------
  2.412657059834635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92123102335209      -9.801990921994592E-003  0.158107467511479     
  5.029363998628823E-002   8.00848301581821       4.280064213574689E-002
 -4.182232115729215E-002 -4.555171097845714E-002   8.04993958158062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68224509124447       0.274244612509844        6.81878710867479     
   3.92277624705149      -3.881805362582082E-003   6.69212785997761     
  3.195535502557955E-003   4.11399982753368        6.39066197616636     
   7.60669096464357        7.73615246618820        2.76547491001400     
   3.85964368510549        4.04438925157246        6.67820958856186     
   3.54742405956288        7.78697252971689        2.57223467737797     
   7.50527932800224        3.78927524319804        2.63633353474329     
   3.59908681663501        3.84206436245073        2.78408982509239     
   1.81373468350728        1.91240932040478       0.650968251355058     
   5.81015845423195        2.01281758567515       0.839527613574917     
   1.70060020325567        5.97360587832133       0.611376717938361     
   5.79740166234336        5.95916065465606       0.667003181154935     
   1.69490556955948        1.92283568372583        4.58461348611929     
   5.67162154918856        1.80409046240940        4.78519738492569     
   1.66432501049369        5.95560478292405        4.55633283412044     
   5.67585970729187        5.90420170833100        4.63425908574732     
   2.03408955612955        1.43422269365442        6.53315290348646     
   1.36667809904005        7.96572290172364       0.986224526290016     
   7.72427857885907        2.41951525186158       0.494432956984410     
   5.49509190854081        2.00405619502141        6.92678683821527     
   5.94201427558842       6.116707257379517E-002  0.531643386676059     
   3.64711635913450        1.73384054064902       0.849890347837418     
   1.23715068841083        6.16397160121814        6.63189032866831     
   2.08684613517965        3.88899886163420       0.389966961121288     
   7.66121494980071        5.67501076130725        1.14358914651978     
   6.06149631932127        5.62653463016033        6.54216172286617     
   5.40932064798244        4.03882524771450       0.931792264519548     
   3.75516723264250        6.22116032302865       0.319046642275824     
   1.54501248303267        2.47393149007820        2.75871849388849     
   1.30459524408483      -7.348893747423514E-004   4.13377409993601     
   7.75854482124504        2.25276711460312        5.02939238010023     
   6.01320601097712        1.47120921526167        2.75528447560936     
   5.92788147507966       1.200355191031155E-002   5.29147335840781     
   3.62053923287462        1.57930102763277        4.23207637688471     
   2.14267628034377        5.76554217732414        2.61502316834987     
   1.99675332883627        3.88761785231077        5.10574488079280     
   7.64873201165159        5.39561050784615        4.36249501318698     
   5.35382705606679        6.38391837335865        2.84572706005785     
   5.25766744567217        3.73448459039962        4.47211315391137     
   3.70585316823036        6.12680703382438        4.96923562079995     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.030780025481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.622370490514179      -0.533501615262492       0.391644806927150     
 -0.416774887917733      -0.173028301593159       0.271768533832827     
 -0.843040024113378      -0.187161134645969        1.52885453002106     
 -0.639179725540507      -0.306687136907957      -0.297924372225591     
  0.111197563467924       1.638080558700568E-002  0.793862784499367     
  0.184554924401157       0.801859676682319       0.244090643298727     
  0.301799366731071      -0.176443725504424       0.152083995484609     
 -0.148417466394714      -0.262633086697167      -0.822843020972143     
  -1.35789911380899        1.39795762616015      -0.585286327299921     
  -1.56215169333176      -0.684306036486255       -1.23397170431523     
  0.529215398924188      -0.740969090623498      -0.554828782541154     
 -0.909809858912537       0.418384969311550      -0.187911011059414     
  0.988690730157380      -0.397854549544069       0.606066474608942     
 -0.412439746680441        1.54000319898726      -0.514348944579883     
  0.675170556361995       0.239977010146860       0.914496559934076     
  4.707524316991359E-002 -0.178736991888646        1.53335368379947     
 -0.610604423092051       0.193236908360917      -0.287237510523747     
  0.540061490202550       0.767546231461166      -0.213104111774658     
  0.814213942479585      -0.645889247482254      -4.945814578884548E-002
 -0.344331011830725       0.829751621064672       -1.02873496784891     
  0.353543490173767       -1.30576132018121      -0.430096907658061     
   1.08239186742972      -0.758117269095654       0.778094390862281     
  0.266517547009079       0.363844343445806      -0.233391212056350     
  3.770584399518694E-002  0.315841552218308      -0.486589286484234     
  0.267290582885460       0.123156368983207       3.991012885197985E-002
 -0.800536392228054      -0.249736982827191       0.595833145706972     
  6.781044023268721E-003 -0.731105012667693       0.842259732306535     
  8.382917720852569E-002  0.356296703637310      -0.274928975139738     
 -0.124150020007914      -0.204637936883836      -0.361198168598524     
  0.442241718747081       0.276306465077687       0.486376451238856     
 -0.670728913946552      -0.379682131688118       0.132541094388185     
  1.313766529053607E-002   1.35220877224300      -9.540291332918169E-002
  0.157631053050468      -0.628748140373672      -0.992222784803432     
 -3.813193851707736E-002 -9.901291204576496E-002  0.410943161576581     
 -0.282083329690753      -0.180113104715697       0.159264972113937     
  0.660322432524377      -0.561746310510531      -0.552264895715617     
 -0.225526264944039       0.852327702581611      -0.348354557504801     
  0.653435282109734      -0.479365722121265      -0.697469821853431     
  0.551343433614014      -0.133392343104193      -1.403255255858443E-002
  1.940665058806795E-002  0.198863778364051       0.335288720504787     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.11563795018717       -8.03091764089588       -17.4953646874646     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.53210953447582        6.33048986767009       -8.53758355564732     
**************************************************
     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
--------------------------------------------------
  2.412657059834635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92460663078259       2.729435986974667E-003  0.171023488551242     
  5.037404843216563E-002   8.02147998512159       4.310521860987959E-002
 -4.186013677886339E-002 -4.559289870348341E-002   8.05721831361740     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68428378624510       0.283357847930744        6.84404428607605     
   3.93992321728023       1.365566406883113E-002   6.71290533821264     
 -6.493818415445783E-003   4.12047448601690        6.41005292514625     
   7.61559584004320        7.75691227177026        2.77397844332918     
   3.86245029760638        4.05152825606305        6.68181592527787     
   3.53955460879026        7.79920496362496        2.59643409688665     
   7.48988032724678        3.80695517587044        2.65128415041587     
   3.59596003756654        3.84557015739704        2.79836634469489     
   1.79011752254073        1.92140853453007       0.657235649764887     
   5.79793608692372        2.01749706364752       0.859551024922687     
   1.69426115661865        5.97568155028343       0.613114457633640     
   5.80449290140649        5.98411862114544       0.690314183436903     
   1.71123527150614        1.91913462222229        4.60880114644345     
   5.68840284741136        1.81751457655287        4.78118279099976     
   1.67228281230419        5.96361929704648        4.54774631125960     
   5.67112672779929        5.92305305997139        4.65820453259521     
   2.00690411106221        1.45055368395006        6.52270149490643     
   1.36286156068088        7.99305056517868        1.00102831517894     
   7.73841801630765        2.40514592106985       0.495888213245755     
   5.48824845004276        1.98931404813351        6.94775025901886     
   5.99558348555248       5.307289245779296E-002  0.561986692377471     
   3.64822485539218        1.75713145588007       0.837914471733604     
   1.28432674797898        6.17250386305307        6.63453550575184     
   2.11033028882998        3.88378275529367       0.393702102961347     
   7.66195756205459        5.68484369247947        1.17223743224813     
   6.03326356630985        5.64964802332719        6.57521548188367     
   5.43009835672184        4.05766861818523       0.935541828710961     
   3.77259555128841        6.23531061578586       0.333513897924219     
   1.55546750956542        2.47525106790504        2.73822694594643     
   1.32759100915704        7.98125962798409        4.17196042282947     
   7.75575585736393        2.28114891650033        5.03580932875662     
   6.00329325309693        1.49348394836404        2.80380401751034     
   5.90609321449998       2.348867626571540E-002   5.32209829193634     
   3.65118113970759        1.58696502000360        4.23111835551698     
   2.12385873524522        5.75699059326530        2.64468242141322     
   1.99641320427256        3.88124732654329        5.13905197625873     
   7.64991845728015        5.41631240649429        4.38563644104545     
   5.31885849605429        6.35719436755854        2.82931061582624     
   5.25664393459946        3.73375504764668        4.46549437592303     
   3.69237706189566        6.14624881210374        4.97703224454305     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.046993114411     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.618848597734250      -0.460228722130648       0.329290224848259     
 -0.633801137160300      -0.273857970572017       0.396901098045000     
 -0.676286003477800      -0.161576642399056        1.36050465021527     
 -0.852676346536838      -0.298927805690449      -0.315809756852022     
  7.498462966622003E-002  7.878904461600493E-002   1.01945299115739     
  0.155485764753775       0.754231957728419       6.529652333646016E-002
  0.412229047023985      -0.249127156744842       0.238969641613203     
 -0.140324966044951      -0.245753470411794       -1.04343943939264     
 -0.835622481982681        1.39401231680843      -0.508203658665255     
  -1.38503982864613      -0.639589136499967       -1.20064311459140     
  0.769705779309207      -0.638662988925891      -0.498883242887147     
  -1.06324593768792       0.266965479457154      -0.188547501422447     
  0.606249908105762      -0.236040124747482       0.103819779656071     
 -0.505013011318125        1.39654897541968      -0.202523516596712     
  0.490908553999919       9.614349165506703E-002   1.29679717630022     
 -4.133592197609427E-002 -0.121995142540870        1.11173648148866     
 -0.403252769830174      -6.123307078746752E-003 -0.121503220617870     
  0.608284784170077       0.605617557191444      -0.284625514567679     
  0.665244233694778      -0.475833025358502      -1.011562276554656E-002
 -0.250844894466436       0.921852805405100       -1.06696418640250     
  0.170772259781719       -1.17051497569934      -0.412655768571336     
  0.851245008994968      -0.949497189282671       0.801632346462317     
 -2.762233769028775E-002  0.251906157872433      -0.309771045238857     
 -0.118917617849396       0.374338528030247      -0.539977720005537     
  0.244776087196677       0.145089048958314      -7.555369253484075E-002
 -0.605405769816835      -0.295395958259652       0.430334376956413     
  1.108975937531214E-002 -0.783653810884526       0.820562662277214     
  3.795841180862549E-002  0.436229308473467      -0.243122413452648     
 -0.185271048676971      -0.265547465167082       8.409575466772357E-002
  0.710713036122605       0.590957169855056       0.650625249563022     
 -0.568459507282827      -0.427533696868245       0.201189377729732     
  0.147721929073860        1.14249073084178      -0.530187561042602     
  0.334454142254304      -0.640195052617073       -1.13027764008910     
 -0.372076707116398      -0.169567931836040       0.543612000585323     
 -0.209100880819048      -0.102038111594240      -4.829558074870875E-002
  0.636969482281147      -0.410552098870776      -0.708518482704694     
 -0.247592108165215       0.778947416011306      -0.279019667850673     
  0.806581555249640      -0.412092792555815      -0.206443451790901     
  0.650213953272054       3.479830962421301E-002  0.163533397690738     
  0.125744773257281       0.181629914383148       0.284786038777791     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.631359242796569       -14.9393396748112       -23.1178009608087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.80624297800492        7.60635922073398       -10.4471175598199     
**************************************************
     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
--------------------------------------------------
  2.412657059834635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92871608431026       1.629140679411702E-002  0.183247284105026     
  5.045002302240434E-002   8.03367999970061       4.329485879305857E-002
 -4.189610331590700E-002 -4.563207245699148E-002   8.06414113478430     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68781559103537       0.292882499621627        6.86866396945132     
   3.95662710864902       3.144177209400423E-002   6.73378629041873     
   7.91033520173927        4.14208717693582        6.61359646275348     
   7.62367714474348        7.77825439268035        2.78080266735366     
   3.86486572364954        4.05840147299599        6.68670638274793     
   3.53283433485376        7.81316151490828        2.62100297687567     
   7.47573218631668        3.82489796523673        2.66628300679867     
   3.59403853682395        3.84856498309897        2.81026286631533     
   1.76442316685814        1.93842884840958       0.661282850340949     
   5.78042888943807        2.02158898874397       0.874193749365600     
   1.69205720022610        5.97452364715606       0.611634418944835     
   5.80660839323332        6.01092533108931       0.712115472349015     
   1.73084333236036        1.91425949926464        4.63216590136730     
   5.70483685479970        1.83734135716856        4.77312251650234     
   1.68131344249230        5.97242740096942        4.54356148073412     
   5.66580825787437        5.94057689122939        4.68538347591878     
   1.97601562241645        1.46693808910594        6.51322875341412     
   1.36955587329658        8.02618148756804        1.00591948290165     
   7.76151118420419        2.38312379881599       0.496926207952904     
   5.47949168060543        1.98655924821446        6.95151034568529     
   6.05512038691867       3.051560964745888E-002  0.583824687104578     
   3.65866643704616        1.76836683501944       0.837711761320892     
   1.33038733314384        6.18766025519517        6.63299430494975     
   2.13033331111665        3.88693327415909       0.387909144116648     
   7.66589826499310        5.69902047972435        1.19698618587136     
   5.99578369097976        5.67041725567063        6.61219128408079     
   5.45248262043551        4.06307833847915       0.954363927425012     
   3.79208599804070        6.25218720032126       0.346584976709764     
   1.56197745565142        2.47029734780044        2.71458989959538     
   1.30944081728252        7.95519575513363        4.17757803970438     
   7.74468020119181        2.30341639438269        5.04230687014169     
   5.99834151637178        1.53113675424236        2.84434474492381     
   5.88892950067305       2.396013087041257E-002   5.33662372072979     
   3.67890121162061        1.59401280475096        4.23798683436442     
   2.10096736797144        5.74475624545481        2.67471192106723     
   2.00794720365729        3.87646452592598        5.15989613915423     
   7.64888309421480        5.44686793982224        4.40231373140996     
   5.29664732875709        6.32524633820073        2.80994617602444     
   5.26363261178827        3.73585964946505        4.46031019638800     
   3.67910280716498        6.16796380158956        4.98580503197632     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.136588821872     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.619288356766683      -0.432582511738558       0.180815399444465     
 -0.822920683854514      -0.367561231178652       0.426882202213717     
 -0.460395126134397      -0.119555374464100        1.09124979549451     
 -0.925094696529952      -0.279237293400703      -0.306354225595212     
  4.843597766295339E-002  0.150292963932239        1.14882661401779     
  0.145678963916155       0.635746318110627      -6.676302237079740E-002
  0.486284028275572      -0.249095522676491       0.333574695386073     
 -0.124406979604945      -0.235024320815433       -1.16879353853419     
 -0.133276720265904        1.21345149475444      -0.424550410177910     
  -1.11279663641119      -0.613257364612104       -1.17410568336398     
  0.926115177772478      -0.449341387296199      -0.429689631781290     
  -1.08923514805034      -1.566049138451759E-002 -0.167158619463009     
  0.163427534534270      -4.670102376016873E-002 -0.357117441403053     
 -0.581937546741977        1.06391085856178       0.250832359652667     
  0.298640305219310      -2.973797491031480E-002   1.67585724741105     
 -0.101128588109655      -4.872139929566741E-002  0.670712242329295     
 -0.154430493256116      -0.164344359762852       0.133432158786459     
  0.616278438225296       0.333110011760204      -0.262787133353884     
  0.342808100333695      -0.240496804499199      -2.703046929924296E-002
 -0.146119235492076       0.942063405263569      -0.947860121606699     
 -6.512667507298558E-002 -0.844782335605439      -0.377277395129118     
  0.482268445306102       -1.03197219719005       0.766695394104850     
 -0.328293128750395       9.341986438498517E-002 -0.452513814805454     
 -0.253223335193460       0.411740218410774      -0.560876429351041     
  0.173216056275849       0.137625308128494      -0.188587936936649     
 -0.359746168865893      -0.389387425420272       0.280691786939570     
  1.564062428311629E-002 -0.666706687200679       0.723842129459335     
 -1.483504359739516E-002  0.478120814007259      -0.182395181671819     
 -0.206512757309057      -0.288349603229223       0.444620743639286     
  0.866378746901354       0.766007477699053       0.663403705410646     
 -0.366310043524135      -0.398685371507499       0.272152665713990     
  0.288014119560847       0.834720116494659       -1.01331883838296     
  0.480906860580005      -0.445795349229395       -1.21127190123716     
 -0.591941825134624      -0.228846768430109       0.608205134802200     
 -8.686730450692946E-002 -1.289774654423282E-002 -0.199187977458725     
  0.474993480243673      -0.203017852865330      -0.786646159710759     
 -0.253703444918983       0.645552380056685      -0.143125689974122     
  0.815787780561259      -0.255420483647447       0.256141551428878     
  0.675452513862706       0.210002512850380       0.296186961702862     
  0.265424896533677       0.159607929840516       0.207016676597495     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.22554040854805       -22.8826126547658       -27.6101958941727     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.49465547305824        8.52555379330748       -12.3141441473492     
**************************************************
     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
--------------------------------------------------
  2.412657059834635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91047831552308       0.199008348999143       0.247269191463046     
  5.062871787359226E-002   8.08525553798665       7.171222358580405E-002
 -4.200382721682623E-002 -4.574940233938918E-002   8.08487577774738     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78006943414227       0.377392895157338        6.93975430918249     
   3.96112646959038       0.175939237243415        6.86472054537795     
   7.70446693104373        4.26282392760000        6.92779944940658     
   7.61415071554648        7.91855190275117        2.81253044070931     
   3.85958162428611        4.14972184725069        6.71435125810240     
   3.42988422090630        7.91215636811759        2.90105358517570     
   7.33023447790018        4.03772124085530        2.84720817873186     
   3.52324479898099        3.80886679979645        2.84202701834261     
   1.75822013963733        1.99890022457237       0.592660005928653     
   5.62214693597823        2.03551006291149       0.721276386192978     
   1.84671141599060        6.04619359821579       0.605231736975238     
   5.61698110757889        5.97008733500068       0.910305536059387     
   1.69611714840193        1.90447380018628        4.68740682725447     
   5.71713130167996        2.03833813708593        4.72908242772028     
   1.74170560146959        5.99568063234207        4.81590314699283     
   5.70669003023940        6.13356781761132        4.87184246877529     
   2.03533517410666        1.51902131518402        6.77024609113257     
   1.44227263828251        7.92047567167264        1.06508471257337     
   7.45454502336801        2.52137474306584       0.380074153467527     
   5.18504666964667        2.23959520176337        6.85011717783635     
   5.83419233465718       0.227748010934521       0.372319967671430     
   3.77945999200915        1.61786512535535        1.10535811739551     
   1.14451159662333        6.18021603233024        6.77416023694185     
   1.89348793338149        3.97286936791362        8.16177721673746     
   7.67227549083240        5.79792990059256        1.03170463177142     
   5.82726768633796        5.59656516551112        6.96721181961176     
   5.17354001995315        3.95828450497781        1.16448130667844     
   3.73204846497866        6.49154026472665       0.522757910258661     
   1.51044648973909        2.32308347726879        2.63256633395416     
   1.51858789547544        7.93043306354243        4.30252432154896     
   7.78538454489193        2.41296257799867        5.36316378618628     
   6.21877813714795        1.83881025204006        2.82168562954200     
   6.19570792365665       0.175705613203138        4.91843647235198     
   3.70283267764617        1.70790570286045        4.52123258830382     
   2.14820325683497        5.72901934692991        2.71289921783089     
   2.15394010692954        4.09714737970631        4.89139330171381     
   7.57386019188969        5.81318453032504        4.65215142080536     
   5.51106180800837        6.34558660402979        2.80678448662199     
   5.32805603065489        3.96897993082046        4.48456259318038     
   3.83478071983531        6.50284830181575        5.25669693029817     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.119622616097     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.237377457597912      -0.320554615115558      -0.468065139145608     
 -0.438431647283131      -0.750542172649982      -0.383694765213731     
   1.07952396914497       0.492906863834829       3.393276058053513E-002
 -0.739068483767692      -0.236852956614742       0.867122889615785     
 -0.772458884832109       0.323372016994140       1.422559792322053E-002
  0.875664938125163      -0.102420209541966      -0.764945289288433     
  0.806715109300837       2.185019915764562E-004 -0.217926678875747     
 -0.388218409480006      -0.256086493564619      -0.263154602070555     
 -5.582561632145334E-002  0.364770177630453       0.739541789930202     
 -0.332986086995892        1.31893069404683        1.11760400302810     
  -1.30406040593613       -1.22080329141682       0.218910596244558     
  0.444048293522132       0.722263000533262       -1.21529294549367     
   1.03950444211570       0.489583367013791       0.112188125315206     
  4.146050757770298E-002 -0.288606441337072       0.491189564380025     
 -0.114541115349029      -9.097137987536318E-002 -0.787045097476119     
 -6.747167088076622E-002  0.172619615524336       0.283348386359340     
 -0.686216654822926      -0.104767248530437      -0.334475782447809     
  0.201018411970159       0.762845171253220      -0.528020433118003     
  0.737852288404099      -0.694462448031588       0.435484004369402     
  0.666895776082816       0.108230847697767      -0.198695768395999     
   1.47395830411686       -1.02101438184267      -3.474497625578156E-002
 -0.382740456463983       0.114404548307286       0.173178148562031     
  0.791101037332601       0.696945140320835      -0.978847257285763     
  0.597067456608589       0.284542525788300       0.729119718028778     
 -0.741851624835962      -1.326282259149223E-002   1.24637893798849     
 -0.490197160658626       0.502600241870111      -0.208625382214612     
  0.785079175060349      -0.383598075740687      -0.299170917091358     
  0.223275359748033      -0.315684127949974      -0.186439782236494     
 -0.368143355573075       6.577629706609542E-002 -0.153421193396085     
 -0.522382651907902      -5.466734211667792E-002  0.449906662969132     
 -0.838883837643609       3.282303642174314E-003 -0.294620921456715     
 -0.182515492458431       0.288734283355421      -0.818378994134353     
 -0.425538526388034      -0.429823962829157       0.978065845244493     
 -0.580628704491019      -0.327147714640903      -0.537029264973458     
 -0.271234412955815       0.441894976646528       0.231575909515738     
 -0.174140346949135      -0.197298004133303       0.971761602320951     
  0.143885853755635      -0.390414125895460      -0.549938938496553     
 -0.120954389975306       0.301283663872881       0.436534172944588     
  0.480689077324297      -1.624912360910409E-002  0.140139756940269     
 -0.143596044452717      -0.226105420337380      -0.456436684013044     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.1160714042049       -17.8424422200286       -37.0702988572397     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.60525080520830       -8.04170825798487       -20.3324967837470     
**************************************************
     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
--------------------------------------------------
  2.433162332806738E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90381653100089       0.210685600375553       0.245380795856850     
  5.058102542792340E-002   8.08041145586335       7.503371983769844E-002
 -4.195680978628265E-002 -4.569819225950890E-002   8.07582588609432     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78604988052959       0.377616821694558        6.92157085345876     
   3.94902031764024       0.176944427633877        6.85726696380791     
   7.69004984111905        4.26228788319487        6.93690964739897     
   7.60461694464239        7.91751210615794        2.81331243667666     
   3.85257431726233        4.15457260643135        6.70460560096246     
   3.42503021853890        7.90649753572624        2.91045195582689     
   7.32312153484407        4.05196990490282        2.85100527452213     
   3.51528812283708        3.80249684421479        2.84010925381733     
   1.76410060825199        1.97699109248857       0.595207642199382     
   5.63480337599839        2.05296602669321       0.721367554104590     
   1.83523930371130        6.05132100148397       0.613071399600968     
   5.61072725965326        5.95282208925144       0.901022804363583     
   1.68532393252841        1.91528850736183        4.68749021109401     
   5.70603436303978        2.03663781358920        4.72528144455965     
   1.74578551815008        6.00146491783712        4.81047215369255     
   5.72302051518943        6.15600961902101        4.86630229657961     
   2.03547281887876        1.52488397782732        6.76332558752232     
   1.38816714198169        7.91092371384007        1.06318577489785     
   7.46595527123433        2.53672706642729       0.378862727459406     
   5.18034874254284        2.22948448649717        6.86930206579419     
   5.81360269525766       0.255412121715885       0.331680733719050     
   3.78113428699966        1.65902733786861        1.10645298871776     
   1.12890633555549        6.18696568867586        6.77610606422091     
   1.93414332034405        4.02654283535330       9.901646433834856E-002
   7.65418017104753        5.78787020111419        1.05610828210355     
   5.82268920323597        5.62402652037187        6.96634018841204     
   5.11148521490785        3.93263110751250        1.14237453640501     
   3.74203428438206        6.47619183103816       0.516405285930553     
   1.50177901296224        2.32816913389124        2.57487881457060     
   1.48376064971829        7.90280347515692        4.31356201365321     
   7.80692240979213        2.41493727402617        5.36371109628556     
   6.21776110089596        1.83314864849994        2.83472767647621     
   6.20830410393695       0.184180046685481        4.94710501108265     
   3.66355929845940        1.74293994174323        4.48762140103321     
   2.15576029480269        5.75144335658814        2.72012840150847     
   2.15306601715463        4.07541568360119        4.90942711675730     
   7.58728395794950        5.78245595097611        4.64258244675209     
   5.52036269762776        6.39376610797439        2.78529599285606     
   5.31324667850144        3.94280634004677        4.46958371089159     
   3.84137045304105        6.50562744609898        5.28656135860543     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.052060981019     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.410962894701106      -0.280902547896530      -0.379862722055325     
 -0.260862702615436      -0.753915986565893      -0.237934916558178     
   1.23145234826779       0.628675825467063      -7.894040011043391E-002
 -0.890197079421991      -0.224197860945048       0.911442983740968     
 -0.777399887697036       0.283545067038965       0.182155874760994     
  0.873564344297335       4.103079228174878E-003 -0.852889413221276     
  0.874654080434243      -0.140182140801012      -0.231526608090658     
 -0.516062483302539      -0.292874491910200      -0.361184908280642     
 -9.876181302591025E-002  0.647870401763284       0.642008000831721     
 -0.681990944019636        1.00476859954046       0.953575355997059     
  -1.12491819113514       -1.43982567738492       0.120932407784652     
  0.422240945639436       0.878740616408828       -1.11880151217701     
   1.34459052852691       0.423421390070340      -4.507432001923925E-002
  7.011545633765637E-002 -0.308184177017412       0.552843429196025     
 -0.194516586342677      -0.494472509186202      -0.571344833841927     
 -0.198159964990749       5.025966298476261E-002  0.431562612655693     
 -0.661478217106741      -0.100387694310612      -0.166846463791320     
  0.650419593899377       0.832200740408437      -0.697221829847331     
  0.587363858505438      -0.717145818512550       0.553339387227175     
  0.656130523095189       0.413145508917581      -0.558333745328869     
   1.61835186341409       -1.08933505676051       0.225299833665985     
 -0.507840787955148      -0.261579298988915       0.274420141276257     
  0.816463678941924       0.565826154266876       -1.06337312794317     
  0.576164483798763       0.281912930461625       0.606179158886948     
 -0.901783850610756      -9.649650815292707E-002   1.14667181327816     
 -0.351399481642413       0.298702331680707      -0.274214465970419     
   1.20501619970832       3.098467782107542E-002 -0.295094595845990     
  9.958614169473708E-002 -0.171851383140364      -0.103095424426242     
 -0.413614459916800      -3.762416029129039E-003  0.225891188246001     
 -0.262817816697395       0.371675893368814       0.409185277253281     
  -1.23024897361137       0.120225593945374      -0.270634129620732     
 -0.190968310234201       0.342224121148463      -0.992062891110711     
 -0.551721758169046      -0.509137249359902       0.804474505434424     
 -0.422610186648732      -0.620071700640166      -0.438281536431818     
 -0.232414639397459       0.390880753809148       0.367315584106328     
 -0.258764339051442       4.149284820245523E-002  0.784946459587883     
 -7.283343382503403E-002 -0.272123662974231      -0.544023563458564     
 -0.226159199164578       0.144310138019048       0.654683940934460     
  0.572079567025549       0.331735461881191       0.201039340677129     
 -0.164948065733299      -0.271132015996212      -0.774612057119252     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.0453440534620       -12.5362215777248       -29.7589026532286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.43077710993387       -9.25405871243910       -19.9283476919527     
**************************************************
     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
--------------------------------------------------
  2.433162332806738E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89954962694839       0.221020246136821       0.242221422747142     
  5.052522698135134E-002   8.07548611107324       7.982690573501439E-002
 -4.190486380985494E-002 -4.564161414430214E-002   8.06582735037899     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79483784804103       0.375787850319659        6.90050113506695     
   3.93747944234138       0.176142852191509        6.84786887326124     
   7.68148541563081        4.25985038509845        6.94417026871760     
   7.59589771005555        7.91482117011445        2.81504027193699     
   3.84571636715074        4.15851572776018        6.69456742529760     
   3.42228933133518        7.89909946375613        2.91900302284196     
   7.31998666379949        4.06519951448780        2.85488416792672     
   3.50664594252431        3.79491144813108        2.83764615283775     
   1.77076027765630        1.95759625195455       0.601405560167793     
   5.64690522616384        2.07427630939287       0.726246794580117     
   1.81756406878820        6.04812941316645       0.620451632910526     
   5.60913655957535        5.94010851251551       0.885870383759683     
   1.68150024996513        1.92865007762898        4.68692430529545     
   5.69652492735370        2.03142677997322        4.72197278739280     
   1.75057461898210        6.00452218268771        4.80509949207002     
   5.74089636886605        6.17831594157016        4.86208371362645     
   2.02548279891633        1.53004111989364        6.75713620562684     
   1.34325356394251        7.91273994948815        1.05258399598691     
   7.48666991237546        2.53860880621214       0.382641282300024     
   5.18311547886313        2.22363058661546        6.87356600656175     
   5.82346238587698       0.263990048704081       0.295513028735922     
   3.77097700009130        1.69655063414554        1.10955969841178     
   1.12663893108228        6.20141353846975        6.76163106249451     
   1.94105606076502        4.03995907071735       0.127673584729830     
   7.62665221010968        5.77234549217837        1.09661425514793     
   5.80989291300375        5.65322235802671        6.96306576111908     
   5.07088166869949        3.90736753085901        1.11608256128308     
   3.75307029513236        6.45736312869649       0.508457755684525     
   1.48705968468228        2.32856381364356        2.52054566522104     
   1.44610993654538        7.87887898752519        4.32837819317516     
   7.81373204993570        2.41868077853207        5.35604230007378     
   6.21486746646770        1.83214312042243        2.83570910683755     
   6.21240714026268       0.182824024576078        4.98149303326906     
   3.61586844211575        1.76601404941053        4.44960556962770     
   2.16214479349022        5.77937394446457        2.72780383785707     
   2.14861688243543        4.05360894863415        4.93672039607240     
   7.59749220017085        5.74404430512679        4.62325503209848     
   5.52829166584581        6.43842591762529        2.77226258408029     
   5.30642501562973        3.92083643989240        4.45763631913524     
   3.84834096559632        6.50085051651367        5.30410342069467     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.116043013048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.619392805339158      -0.147521225279487      -0.269175946101253     
  8.497545608310338E-003 -0.735319639900821      -6.293939569823161E-002
   1.26358934471444       0.703343084851770      -0.216973054538944     
 -0.965156969536077      -0.155099401195896       0.879548727812625     
 -0.679058840543638       0.244391438047564       0.325129464137942     
  0.855312977365269       7.485505512306459E-002 -0.905116397707383     
  0.863819899287841      -0.335719813490657      -0.179850874518267     
 -0.527597632073618      -0.245207135913363      -0.453638505097423     
 -0.174599787107240       0.822385172319004       0.448783637649418     
 -0.815493399388065       0.308958850546314       0.710199704340943     
 -0.876900204455409       -1.43033800029588       1.235369917466514E-002
  0.314914981151273        1.08758624112837      -0.824513962228699     
   1.24085173240438       0.350023571159920      -6.895221467655074E-002
  0.125532088888806      -0.305268765069805       0.590735245137199     
 -0.270398469880040      -0.762000157705977      -0.411441364213736     
 -0.342290250432664      -0.101725274155208       0.530618569911170     
 -0.517830977087236      -4.388414268156764E-002  2.154103913769014E-002
  0.931116227607189       0.648105915021968      -0.752010404481035     
  0.569657616397442      -0.625181422459870       0.603219022518005     
  0.556426453276327       0.624002168676586      -0.891000545671233     
   1.45129704621356      -0.847877217666194       0.490345816323788     
 -0.622833737098363      -0.600774180782396       0.261028819156108     
  0.807753617659981       0.259185036654473      -0.898084375549738     
  0.474167628226052       0.349681047773455       0.480244106013083     
 -0.811595679361793      -0.124979731879767       0.827502139309993     
 -5.542330980696594E-002  4.114304040540179E-002 -0.356416996035690     
   1.44059361144926       0.494938279381153      -0.198675477577369     
 -8.538800128163197E-002 -5.666653389930350E-002 -3.800422420532405E-002
 -0.382601229324308       1.370382708601244E-003  0.573193178911905     
 -6.080580634004319E-003  0.697610920640721       0.358886675430896     
  -1.31104773465660       0.233119421130855      -0.245011153867183     
 -0.254664592144458       0.318585944192676      -0.942043261536852     
 -0.653108832464416      -0.545745202663380       0.541113745259969     
 -0.141523063925137      -0.839203552822192      -0.351296565659566     
 -0.196900572277792       0.232579560625156       0.442588016275339     
 -0.324287123011860       0.221499343459839       0.510468376909562     
 -0.245527488776845      -0.101169060363423      -0.436044831895618     
 -0.358705192975622      -1.925253352920095E-002  0.700836058444346     
  0.512947683937027       0.605208862484256       0.196719773646111     
 -0.174586816964298      -0.248082143828713       -1.00734187745301     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.3951405237865       -7.38889783543072       -24.3034184795230     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.20339786264373       -10.8817299080393       -19.1459616354633     
**************************************************
     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
--------------------------------------------------
  2.433162332806738E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98915624592168       0.205490588270209      -0.129882589873213     
  5.017009720651594E-002   8.02022033098564       8.109329990270592E-002
 -4.101863309104919E-002 -4.467635625176818E-002   7.89524610224143     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82904597015484        8.13891293425928        6.45455255709111     
   3.84891706217828        8.07397768767760        6.49827245292925     
   7.93112911261066        4.11851087993180        6.53055045681757     
   7.53556547787913        7.90057686284237        2.57693512063968     
   3.70918362963875        4.19784674291601        6.54619147555021     
   3.56513177127645        7.77706372754059        2.56531089430002     
   7.46865407788239        3.81499993902867        2.62904162011798     
   3.56118251684583        3.62453649823982        2.42723451583069     
   1.65509152589959        1.79948756349123       0.623043487572770     
   5.66869698628015        2.07258335721275       0.573920219741501     
   1.81624660731003        5.92534831080146       0.673943676561225     
   5.73581166441947        5.88926085793331       0.558330268886021     
   1.64758311897640        1.82442750000391        4.56017842338670     
   5.58459240124699        1.99888023312686        4.69357965250213     
   1.63148891060654        5.82501959938595        4.54802923329207     
   5.57698863802010        5.89319515808023        4.51028332451394     
   1.83777595438676        1.20813007040779        6.63386437709369     
   1.55300158523975        7.84827046907742        1.08880599091026     
   7.70454406036369        2.31130445277885       0.159289770419061     
   5.00418265515163        2.40815909777044        6.67696452773618     
   5.91433669942023       0.192338902087329      -1.048225685747131E-002
   3.61220981909114        1.72273865249883        1.03505140410462     
   1.26199331388182        6.11161559500480        6.58444993971922     
   1.92023361725367        3.66850118528947       0.187230823193248     
   7.79238265377737        5.77436051857550       0.932784097073352     
   5.82534972270250        5.45065966690233        6.56278940886965     
   5.38866503278899        3.96271717850224        1.01284205879915     
   3.70942203322916        6.13266307847566       0.409322633775521     
   1.35394963155912        2.22243960854651        2.56696793615121     
   1.38945507634891        7.72114297214092        4.29727188595462     
   7.60269769210228        2.38506786033196        4.77430376684173     
   6.09551997793370        1.63850467143034        2.52670933126284     
   5.97961166553326        8.11857789762678        4.92582964528793     
   3.67442746519350        1.44832123566378        4.22619568042231     
   2.17648551989917        5.62815963817747        2.64405864129529     
   1.94501846513387        3.92102381423636        4.92130655364966     
   7.57025338655451        5.64332344853302        4.25441924530231     
   5.45110695505392        6.35846078584029        2.59350697504290     
   5.29528041797021        3.83335429905639        4.17158024874772     
   3.68901313958005        6.24536945934881        4.90653890409740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.700931615276     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.510963553067800       0.209885733210295       0.248193496443558     
  0.772875228807173      -0.459465055517740       0.209404918067426     
 -0.522524935287304       0.346340050256839      -0.553126777710498     
  0.349164592922856      -0.872970612636313      -0.148713963113598     
 -0.319569623175534       0.391760059746378      -0.477863503191037     
 -0.140650473008515      -9.667284656602322E-002  0.788309807905920     
 -0.399500217358211       0.515319564450071      -4.773198675498394E-002
 -0.425741034604725       0.531558165406255        1.53858039083075     
 -0.187051965737883      -0.164026500729740       0.241802192583740     
  0.102483474075713       -1.09777771929295      -0.184619954677742     
  -1.69517935416845      -0.743088894422835       0.342581905988979     
  0.348725148005117        1.19473619125131       0.901116182758444     
  0.120516301060886      -7.657286664591184E-002  0.162966763633777     
  0.353462191486874      -0.128091647703214       -1.35574325903462     
  0.335072052233802       1.644349187832157E-002  0.321345060370400     
  0.900173125979887       0.116762873173803       0.558541524602588     
 -0.221345067344914       0.869857604788988      -0.370825619024471     
 -0.511458328533601        1.25864261941010       9.932145592620197E-002
  0.281569886170019      -0.246020766805301       0.161680932271760     
  0.780599046953080       -1.11950425271680      -0.718705395236200     
 -0.213744704674238      -0.566243419790444       0.743494803416263     
 -0.299164763621557      -0.692749332131724      -0.252657429331555     
  0.674358101037240      -0.764916876344920       0.326288261907249     
  0.371030268749111       0.818294413241399       0.343401562692865     
 -0.362098315775035      -1.787517753618180E-002 -0.250916252597057     
  0.402019935837747       0.408667172420644      -0.567051711097538     
  0.538013444552610      -0.759945978591726       7.566772405765641E-002
  0.285819570912109       0.244208927093230      -0.632509158397383     
  0.342083916903594      -0.266646994104710      -0.331661878085574     
 -0.401714900688631       0.307956859020878      -0.120611190976522     
  0.134898936490933      -0.231231837642554       0.457860284984174     
 -0.483935978092232       0.859800857276669      -0.863549483452069     
  0.117519035022713      -0.408117619413356       0.300540773686309     
 -0.375545747087943       0.549467167380393       0.273852502435945     
 -0.150534624898798      -0.321535045324937      -0.539178056293677     
 -0.188876001443923      -8.022745107009405E-002 -8.259857623883245E-002
 -0.194876730754403       0.201250353539111      -9.574021585369610E-002
  0.418219253677772       0.101568605943155      -0.617880135862675     
 -0.255244719297661       0.213753852416302       7.909084824402017E-003
  0.252576517661083      -9.011663694432310E-003  8.828237495218061E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0149805498486        19.9557620652398        6.33757456234671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.7165894502997       0.336007886844375        12.6467912583965     
**************************************************
     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
--------------------------------------------------
  2.433162332806738E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99903885560818       0.193562134527822      -0.141557910243256     
  5.019826173803391E-002   8.02563065188905       8.224874743580329E-002
 -4.104499319003589E-002 -4.470506693961986E-002   7.90031988098414     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.81778365078517        8.12643724731089        6.45952394498354     
   3.85503843052850        8.07561307909941        6.49240034429810     
   7.94272207124415        4.11126575227220        6.51612783523845     
   7.54302229773753        7.89973673116998        2.58110849235774     
   3.70670255438406        4.19620567245103        6.55133782548039     
   3.57301754560697        7.77450755325577        2.56206349408578     
   7.47347719121221        3.80277886456068        2.61903730981776     
   3.57103494558773        3.63496790525168        2.42776215892214     
   1.64689379160378        1.79328304121861       0.615860863846923     
   5.67154062168681        2.04641682529664       0.565025113732780     
   1.79456235562173        5.93336141857982       0.681347282119505     
   5.72519174707294        5.86468210454815       0.562752556371421     
   1.64403838567362        1.81901359596078        4.55909536898139     
   5.61723931434516        1.95971270767060        4.68511607559040     
   1.64819854664628        5.81446071910452        4.55302373430608     
   5.60183240843633        5.89408189761596        4.51231913412805     
   1.87039688678289        1.17605858693146        6.60296713555779     
   1.54400320990221        7.82264164478346        1.07996659748246     
   7.70712079601239        2.30296533661671       0.145957651625494     
   4.99285324446164        2.39309876870244        6.67436953207332     
   5.94808893964681       0.188664534559813      -1.719788979249753E-002
   3.58254369888339        1.73368712008283        1.01210762705715     
   1.27249425704304        6.12373635597701        6.57368666449872     
   1.92517270072307        3.68226362020602       0.196749132239639     
   7.80236178183344        5.74580284278583       0.957242898560332     
   5.88369830778735        5.44680056568794        6.56583643161811     
   5.40677277438204        3.97910628721122       0.979554026468725     
   3.69867045674464        6.11820722418050       0.359218691211819     
   1.35761106575477        2.25124469554404        2.54092373715215     
   1.35722769407193        7.71898453694350        4.28568530949973     
   7.59763076416588        2.33604910132880        4.76786284588199     
   6.10594848338445        1.61524238917684        2.52472573541191     
   5.99188729127699        8.05780538967710        4.90122334860212     
   3.64098563623508        1.44658663833330        4.23962413116340     
   2.21723193838984        5.62635367887697        2.62990632217421     
   1.94366411319714        3.90621896162910        4.95573519857670     
   7.56057895730136        5.59252679967941        4.25818658510970     
   5.51307153494664        6.36542954749750        2.59631928427331     
   5.27511034725660        3.80416827720474        4.18691047496970     
   3.72231631261744        6.25542485783246        4.90557749347519     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.682775620531     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.169244344281298       0.153782476655339       0.137819398634740     
  0.796802601495133      -0.535651870392524       0.255056321977669     
 -0.514950566998647       0.284472095022824      -0.417029192004193     
  0.377889389611014       -1.03524427529990      -0.258004677928472     
 -7.350147139647630E-002  0.265924037024355      -0.488408760440728     
 -7.679020010600091E-002 -3.534176473023393E-002  0.783192779555731     
 -0.447138385484608       0.537471158222702      -0.113584707500621     
 -0.384345871913872       0.286278880777515        1.35862343246101     
 -0.100420896128748       2.486786402079357E-002  6.756426879868303E-002
  6.557932993659150E-002 -0.673490528027092      -0.238547564811448     
  -1.40438132263742       -1.05632111232491       9.846146199886664E-002
  0.668582155604953        1.47645658524910       0.676345322542396     
  9.185773463912805E-002 -0.148691370060057       0.128355334929805     
 -0.216845252777871       7.178301418382507E-002  -1.25153171893425     
  0.120327251950334       0.211100563982407       0.250060947544700     
  0.843142510827795      -8.253069636515913E-002  0.642815882856338     
 -0.719424416063901        1.08606388045509       1.480038294844769E-004
 -0.447876848076856        1.57302465182391       0.170370037592216     
  0.484987427912846      -0.290383953187890       6.174295199120798E-002
  0.856506165403738       -1.19877847261149      -0.678178308047435     
 -0.429973860348335      -0.736924347264569       0.773448353826255     
 -6.049930593592170E-002 -0.880986429205590      -4.137349178955564E-002
  0.546952454181040      -0.800519934176235       0.429803678799268     
  0.265081948894970       0.749922587208544       0.201074319017200     
 -0.173793123913637       7.046808659485700E-002 -0.385050529323129     
  0.115217116994243       0.441615686525326      -0.424218511576999     
  0.326001107971339       -1.26253278242350       0.342882679639812     
  0.215041996128775       0.368093498690087      -0.304837334582687     
  0.327338094431514      -0.401244095399275       3.979823297136092E-003
 -0.151256650965274       0.185158239890477      -0.114701784511100     
  0.435712241588003      -0.153975253113806       0.447204673864470     
 -0.707724585985658        1.03040503307099      -0.926298710563963     
  7.185237567678603E-002 -0.117866182204749       0.304313097321067     
 -4.932151501473369E-002  0.344609728141948       5.246834574620885E-002
 -0.203968942706022      -0.257677953233009      -0.241551529220657     
 -0.253254145094743      -3.044843075913308E-002 -0.286420483201470     
 -5.057258288389912E-002  0.184194440451990      -7.187755741758048E-002
 -9.060632222792477E-002  8.229466344830405E-002 -0.845309427609636     
 -8.407626762686833E-002  0.384083685136967      -5.725160552723724E-002
  0.228761374583393      -0.107698428773228      -3.404923236731167E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.2871221991092        15.7411264296975        1.56507888148865     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.6850369316656       2.800886300774549E-002   13.7981482283872     
**************************************************
     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
--------------------------------------------------
  2.433162332806738E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10193097657186       2.788058261822475E-002 -0.193439431945355     
  5.051307098199919E-002   8.09546577188775       0.106607735274127     
 -4.141915185788076E-002 -4.511259017181046E-002   7.97233775532626     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77067709333701        7.97397235106372        6.61848688096657     
   3.90216222529945        8.03969366653115        6.53338741778673     
   8.03491165022001        3.99487034862205        6.42942529581527     
   7.66387680299881        7.79313461309386        2.62938604555871     
   3.72240783530826        4.15012016282440        6.60793953230217     
   3.65947279314985        7.73090154394546        2.62149096770819     
   7.49339846289113        3.65475545579423        2.54731610103873     
   3.63789207198331        3.66164480018382        2.58970503574508     
   1.64678478289559        1.80813101922879       0.586017182502296     
   5.69929295717264        1.68127868493575       0.455947407070998     
   1.56924196969994        5.88892619378547       0.731266694095921     
   5.83674507328462        5.92875334353266       0.619090080289374     
   1.59413146431463        1.68711974567769        4.60437822227732     
   5.70650660011624        1.73647148547192        4.44012114512626     
   1.75925170256788        5.82641509541533        4.66003858797781     
   5.88839530410624        5.76890353080591        4.68451724188433     
   1.78070937304649        1.46210524031877        6.60214458017580     
   1.14107231472261        7.72911679781395        1.05163827709833     
   7.81413901866102        2.06916723359338       0.121274058708763     
   5.46246119404327        1.74640612482700        6.43399747571517     
   6.01936805086627        7.87949102637358       0.389819798086660     
   3.48986891522969        1.38913503134998       0.820586671934489     
   1.32292953163089        6.07892752687588        6.66332679354835     
   2.06216599358090        3.99103028629813       0.374029403600540     
   7.64930476317043        5.50880922209509        1.04490979123685     
   6.21597376980210        5.63054864402531        6.75676649835057     
   5.37133308589127        3.73115938838732       0.853227105758858     
   3.98897605051365        6.23823440125297       0.163000514252977     
   1.42053808710761        2.26813662286987        2.78510967757353     
   1.43872697697781        7.64220523437537        4.36655280042049     
   7.75670533788839        1.95602490711095        4.71663056518544     
   5.93243452161829        1.55435463545462        2.60072160348450     
   6.11558525335534        7.91764251040042        4.78110348791357     
   3.56628983545377        1.28245434272954        4.20709228036336     
   2.21798952712671        5.68957366944656        2.69604429513271     
   1.99621513086796        3.96276729777527        5.06409745494530     
   7.77665542378884        5.35206392368420        4.24277587529544     
   5.45628521405894        6.22774671921349        2.58187867441850     
   5.42440042427222        3.72735442007865        4.30016464884664     
   3.93651871251851        6.06598116075057        5.03016155201037     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.260995816650     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.472728536339449       0.735871093892024      -0.293478891517015     
 -0.513626242529157      -0.277172789189428       0.163897046989220     
 -2.427650348751668E-002 -0.837781169217752       0.206789392529981     
 -0.332984429275200      -0.596776550453783       0.200735054723157     
  0.923719037830331      -6.691730805375729E-002  0.651432402413751     
 -0.297184553083473      -0.294491911596137      -6.929761068720665E-002
  2.662484434015403E-002 -0.101466485552124      -0.255047559117832     
 -0.400648118871039       4.913840009607062E-003 -0.198440041711432     
 -0.545176657128804      -0.121554980656273       0.395383933035364     
 -5.451040781753141E-002   1.80094942838559       0.638712150855378     
  0.886392630215848      -0.373019195170532       0.254190330061072     
  -1.12691406767353      -0.748692455820261       0.597123205263565     
  0.439598467961602       0.172168843430520       0.508530229342371     
 -0.219669680793128       2.622056152826260E-002   1.78273045903996     
 -0.165218985284880      -0.101708267059298      -7.371247437502909E-002
  -1.02877591416610       0.460515154119718      -0.751356830046057     
  0.333561266437758      -0.483725827770914      -0.535060693654634     
  0.398277285890574       0.543427333019242      -0.121180418134864     
  0.108239938741171       0.297128069703601       0.338635763937604     
 -0.552744939619328       0.519346979882807      -7.686801546820048E-002
  0.627704320532718       4.787817082503189E-002  3.020741694452364E-002
  0.730354918915680       9.399584345554181E-002  0.178013071475611     
 -0.210986857254855      -6.226214692335479E-003  0.581060526252860     
 -0.335009419073497      -9.832319216601994E-002 -0.108507054747185     
  0.454144895112629      -1.032776272995604E-002  6.184821607760245E-002
  0.422303653461310      -0.394247162035951       -1.37043331859913     
 -6.042126821971278E-002  0.107301642139243       0.120946525916374     
 -0.663984620530177      -0.267351616829258       9.510353011150260E-002
 -0.193367672773935      -7.059285497386962E-003  -1.39656950835029     
 -0.328577591103176       0.879236021995426      -8.084583773108923E-002
  0.425069092983571       0.501150913428710      -1.382420635948127E-002
  0.343298247939623      -2.663205029339158E-002  -1.63496454303484     
  0.143192372147175      -0.932497944902532       0.233618401403767     
  0.118201872064853       0.708032093067177       0.480632785808329     
  0.181053575542433      -0.564249716432215      -0.489061394744079     
  8.006708944431845E-002 -0.525046498566843      -6.145938594594499E-002
 -0.506744771446779       0.326178725859731       0.161422599258229     
  0.602318393831645      -0.371854165030933      -0.248924250004201     
  1.419017273936965E-003 -7.929410880781344E-002 -8.504764120783452E-002
 -0.135740307694499       9.296894232769445E-002  0.164120775212415     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.3282742183345       -38.8062439824665       -33.6632794597918     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.72888277470956       -5.19171635716505        18.9738952153436     
**************************************************
     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
--------------------------------------------------
  2.451050484950978E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10368621985238       1.718030070097033E-002 -0.189075306437239     
  5.051293390595193E-002   8.09738887370170       0.108985267881129     
 -4.144050134384970E-002 -4.513584343915720E-002   7.97644709377049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76941697837287        7.96324877102227        6.63806892742291     
   3.89735568957922        8.03237445265134        6.54245405427031     
   8.03541107421350        3.97980777621164        6.42835519916255     
   7.66651410502255        7.77734487336053        2.63253133288803     
   3.73013833415767        4.14388987392931        6.61014869937380     
   3.65858378039784        7.72685409616033        2.63093759219738     
   7.48918302723589        3.64348194495936        2.54654253895217     
   3.63909404006962        3.65563347372364        2.61060700222806     
   1.65315829161771        1.80633575170038       0.599336366197315     
   5.69528695873389        1.66823929617637       0.464840718632597     
   1.57846353127195        5.89650760490300       0.746075334920678     
   5.84208833873196        5.93392769846008       0.622436611495863     
   1.59507513063976        1.67790929066870        4.61747492497447     
   5.69043407198650        1.74518237968016        4.42956076731897     
   1.76109291048892        5.82659835081712        4.66908071191951     
   5.88742653605859        5.75712366062232        4.69131176601599     
   1.81268940626039        1.47184942899635        6.61664819543888     
   1.09982620363094        7.69620538347286        1.03592891349633     
   7.80176714792032        2.06605956057473       0.150729596135329     
   5.48743515833952        1.72821181272023        6.41653400009199     
   6.03813361224667        7.88916556873491       0.408972628213420     
   3.49240885500908        1.38093721564702       0.802881412122314     
   1.29875567123521        6.09905218811879        6.68092800358531     
   2.06376147906719        3.94661931131289       0.380270307724799     
   7.62437464351642        5.49730374865142        1.05578038948591     
   6.23697054502632        5.62389290736669        6.76162489190885     
   5.33314452490976        3.74968902190242       0.839969218234969     
   4.01943403892396        6.22373060394292       0.183393078523923     
   1.40570288996552        2.25498403354711        2.75031883092157     
   1.45863871189449        7.65616206593899        4.39084465191263     
   7.73496548285583        1.96530519467818        4.68087991538841     
   5.94391519928048        1.51876309847794        2.61888400787553     
   6.11608192741382        7.90624198591223        4.78006600752507     
   3.57849879505648        1.28838470016019        4.21401318138198     
   2.19605329573768        5.66476128739367        2.69638475230736     
   2.04025367783691        3.98855476635599        5.06679307090750     
   7.77763540055248        5.37025033791720        4.25151640463879     
   5.43813199273767        6.15964834607184        2.60602973359066     
   5.47318049303187        3.71835823998717        4.29837249354946     
   3.93068326681994        6.03396753935087        5.06708859649969     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.120116764498     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.352774222901846       0.718091563031966      -0.403587745293591     
 -0.395061687893355      -0.212272458944103       0.172270841534607     
 -1.418018193749934E-002 -0.764081614135432       0.336822070623784     
 -0.357013517716791      -0.564977752501828       0.406573313762918     
   1.01668391381995      -0.238445116320675        1.04013855127819     
 -0.125692267223754      -0.399096652780564      -6.661059073376893E-002
  7.476960303785789E-002 -6.989006707300770E-002 -0.305010267861563     
 -0.438543772458122       0.164481258289168      -0.447325207468969     
 -0.768971288397914       8.047262904238874E-002  0.331208653940555     
 -7.657049356828730E-002   2.11147346833101       0.466235564384470     
  0.726199176047349       -1.09124613779824      -4.360023308221034E-002
  -1.16024214268637       -1.04436527187287       0.649106262601761     
  0.261796076042142       0.311907222627017       9.427050667677445E-002
  0.106580305725696      -0.472708649400974        2.18484613660392     
 -0.222177093173766       0.150882171981942      -3.978623398593169E-002
 -0.905376359710389       0.583758802462459      -0.702899206845679     
  7.010357456982372E-002 -0.465496712043385      -0.603163080695791     
  0.568334741413258       0.970421162882270       8.925123722488330E-003
  0.233921449993858       0.272524882667109       0.204726982196249     
 -0.662328399520325       0.502593660148668       8.375716018490381E-002
  0.531844442706839      -0.313712547620060       8.570598899580666E-002
  0.871034669541897      -0.161687980897482       0.386085334471821     
 -4.984152905998790E-002 -0.208881052990938       0.594284715531910     
 -0.364330476038042       0.436839632564880      -0.159426843862819     
  0.772456894779606      -2.735396592253301E-002  0.111130165376490     
  0.371471150842061      -0.318000324832817       -1.44538559544532     
  6.568461743373309E-002 -0.192710269877318       0.228325060102799     
  -1.04897062207214       1.559073315060941E-002 -5.911242467152895E-002
  2.123045087458729E-002 -0.154517077914298      -0.915778850541987     
 -0.274716028851242       0.739005758750435      -0.221317464478236     
  0.640328615254329       0.450690285008831       0.194061469871183     
  0.163905723818676       0.104693858860518       -1.95678984896803     
  4.394305652260949E-002 -0.811343071132673       0.224935375680772     
  0.213371752184101       0.711071954466392       0.363255135596874     
  0.277613474820637      -0.312558566446445      -0.431173847129404     
 -0.281819660520100      -0.862461810054849      -0.183475913688545     
 -0.397930184450731       0.214671976136957       0.135191080320514     
  0.443625334070216      -5.299800337669743E-002 -0.218516800359864     
 -0.227993521605115      -9.170824130854252E-002 -0.102874718600350     
 -4.327935817134852E-002  0.296774985063690       9.861458544098140E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.9516163032977       -38.7667166031698       -36.3476085318845     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.61367828648938       -4.29738303605559        18.3490755271982     
**************************************************
     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
--------------------------------------------------
  2.451050484950978E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10372320653114       5.475886292275380E-003 -0.184662263940676     
  5.049954417316587E-002   8.09758599458057       0.111821322983839     
 -4.145669757878578E-002 -4.515348392854875E-002   7.97956453701726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76875815971875        7.95198133689946        6.65652228829197     
   3.89154323552788        8.02177430624457        6.55234643474055     
   8.03402947290593        3.96167171118127        6.42748438065503     
   7.66658636776504        7.75819383187838        2.63625849151047     
   3.73877640478615        4.13579022664840        6.61246488440085     
   3.65658673134771        7.72040817014767        2.64076104475731     
   7.48322643186038        3.63176278106822        2.54561561526251     
   3.63838425465425        3.64900654802948        2.63059623555798     
   1.65520510940327        1.80434519481398       0.617052518521954     
   5.69007286655183        1.66364950947079       0.474745582457238     
   1.58948367235199        5.89825797871716       0.761272742220041     
   5.84024761797442        5.93198999244696       0.630397369827439     
   1.59762599634061        1.66876870588201        4.63277805489595     
   5.67246333436399        1.75076099268353        4.42535468204142     
   1.76082879494084        5.82684719705889        4.67727759524773     
   5.88385340502203        5.74485435945987        4.69534666981494     
   1.84378822291610        1.47348494912902        6.62264237480810     
   1.06561680761514        7.68192248646778        1.02279556819324     
   7.79338743154647        2.06834104929911       0.182333636450376     
   5.50158124463780        1.71683796046367        6.39841911165521     
   6.06427452394956        7.89794089320234       0.429230492223398     
   3.50520459705793        1.37066266995197       0.792920991866765     
   1.27706575806926        6.11677096440674        6.70618213412591     
   2.05810267649897        3.90695576268112       0.383694829252611     
   7.60762119695986        5.48445821705758        1.06892806873437     
   6.25941513874314        5.60744851974330        6.74804275659988     
   5.29117885308852        3.75813601408975       0.830127332398514     
   4.03558455379499        6.20609144543955       0.202395447245412     
   1.38817247829615        2.23823686488211        2.70124586583720     
   1.47216166679990        7.68061091235258        4.41027721717271     
   7.72141259975467        1.97939584316638        4.64735930608330     
   5.95522329372703        1.48395911699463        2.61095469009336     
   6.11618971536744        7.88374693678826        4.78442760699107     
   3.59297307367959        1.30361699127242        4.22595181255691     
   2.18030831721188        5.63202396552166        2.68777503175198     
   2.07985873690274        4.00280093703780        5.06622830102050     
   7.76864376664613        5.38962452374156        4.26116293568318     
   5.42524523089572        6.08561480103795        2.62388432467321     
   5.51607417713556        3.70578435638559        4.29550799090800     
   3.92139657976501        6.00602190686368        5.10531482272503     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.036908425107     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.256210905657639       0.658360459047087      -0.465055740968040     
 -0.294559006177468      -0.149430135414898       0.210912621287966     
 -2.513767702216830E-002 -0.672405959507141       0.446591063800278     
 -0.379828220940146      -0.497652098639678       0.508846524809395     
   1.08068817182782      -0.412744718948125        1.38276089853701     
  4.961017222035655E-002 -0.422930662671810      -7.017049854546521E-002
  0.132163626051537      -6.698374226508115E-002 -0.359985685081441     
 -0.451847741916208       0.252922219637767      -0.661787190971690     
 -0.795512480182915       0.175083726534278       0.188705099027470     
 -7.378959565666471E-002   2.20632776533913       0.324551712058183     
  0.526583805912030       -1.44865680628497      -0.342530536113816     
 -0.958522453231079       -1.27244700523152       0.490946876923968     
  0.122865929437668       0.485718859201529      -0.349301557709766     
  0.495435982196287      -0.914917068670778        2.08914966919597     
 -0.279560733763252       0.384336439906624      -2.474502805413257E-002
 -0.807284694602786       0.670610876350905      -0.629965753168089     
 -0.149804346668936      -0.428119774815595      -0.494064819503140     
  0.760020900153203        1.09729994378597       0.129447357688193     
  0.262186751200131       0.265481260194988       1.568367494817771E-002
 -0.702571929640517       0.490485928609281       0.308902954579444     
  0.370252410009204      -0.568186853293395       7.627832079788917E-002
  0.794967013122803      -0.349767934493310       0.523120793568352     
  0.110876755388854      -0.397917094688232       0.499678243342759     
 -0.331035719759248       0.840058341775929      -0.229888261801909     
  0.918433582994104      -2.297396480993561E-002  0.110214085508413     
  0.222742416674624      -0.226126971634724       -1.19152660897293     
  0.208352087137094      -0.441166365893832       0.272333676860058     
  -1.33162539150635       0.289887769675427      -0.178576468798064     
  0.247630786408371      -0.277769909230485      -0.356644567846149     
 -0.157531478497933       0.360995562173839      -0.318863886898457     
  0.708479469304635       0.364696105837263       0.376779035747494     
 -4.469465866396511E-002  0.231788530647664       -1.72203614929869     
 -8.462561423724638E-002 -0.601725339528658       0.164180703390020     
  0.272486479769366       0.640265157340315       0.189308984810913     
  0.322625676999296      -1.664957045609205E-002 -0.242888299956239     
 -0.634955412376816       -1.03441018159314      -0.319122906426915     
 -0.175887657627313       0.115090510537075       7.697254693196588E-002
  0.223380122676418       0.257844612753492      -0.127904776920646     
 -0.453198589521972      -6.316647142476080E-002 -0.104353107033990     
  5.098286187967802E-002  0.498256962643782      -0.186459231274071     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.4986681839672       -40.3151579442953       -39.8096983422265     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2647045074313       -4.50802538967704        18.1291871136348     
**************************************************
     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
--------------------------------------------------
  2.451050484950978E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10302187266786      -5.512376815226268E-003 -0.178007020110208     
  5.048527522669651E-002   8.09749899351187       0.114480444162456     
 -4.147002973779371E-002 -4.516800494591736E-002   7.98213070434976     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76797082477797        7.94138735562614        6.67551760560527     
   3.88555548094426        8.01142104025495        6.56326611713523     
   8.03105801404151        3.94311276928834        6.43127475822800     
   7.66530955096417        7.73839568842784        2.64195381148413     
   3.74865900975520        4.12743920148287        6.61805260331557     
   3.65466137557791        7.71276467292979        2.65172723311200     
   7.47612595824626        3.62181987531934        2.54525835586375     
   3.63655663979293        3.64325507292751        2.64966022706779     
   1.65340198129533        1.80367433054662       0.636959515559671     
   5.68471068042994        1.66868389877025       0.486991926453056     
   1.60327025670817        5.89411276286508       0.774988039822765     
   5.83206989221407        5.92522361455110       0.642806005011497     
   1.60013283846388        1.65875649958678        4.64663561460524     
   5.65609225768858        1.75485176838224        4.43217032451988     
   1.76052138969621        5.82819163635617        4.68525479755306     
   5.87761245616461        5.73587216484919        4.69721274839066     
   1.87091766945198        1.46785337210604        6.61745884855083     
   1.04149028020382        7.68874069535472        1.01051748068740     
   7.78937460206521        2.07445766993816       0.215334192279385     
   5.50370132522101        1.71246022405467        6.38655328487943     
   6.09457142397761        7.90438051236143       0.454297301018287     
   3.53009577592804        1.35310528535494       0.790970988449662     
   1.25931111411480        6.12785991992732        6.74045352648034     
   2.04459753651380        3.88203966794745       0.384891077824871     
   7.60338588925595        5.47136674064752        1.08491101856892     
   6.28117878863029        5.58487718672295        6.72018629720212     
   5.25090314660775        3.75657509984279       0.827889432844432     
   4.03783958172017        6.19248470205885       0.220646896236419     
   1.37129057112443        2.21392886542627        2.64605751451462     
   1.48378354234767        7.70882862970634        4.42558918944133     
   7.71821896018128        1.99682716266778        4.62402582736364     
   5.96322406485595        1.45356624958287        2.57969408248407     
   6.11513414500877        7.85412247260133        4.79086660228781     
   3.61104253528220        1.32590950368204        4.24071319374236     
   2.16751858025615        5.60070273458500        2.67671387984281     
   2.10954303559173        4.00285097253820        5.05697805946027     
   7.75711702764535        5.41008603089752        4.27168166691375     
   5.41519188991135        6.01661219553357        2.64239089790676     
   5.54978798771601        3.69164467479057        4.29613972179790     
   3.91283927172138        5.98680626786129        5.14327047936169     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.040848054501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.201982054134668       0.558372412986787      -0.453295303461132     
 -0.235976003786196      -0.102799661755232       0.291856545132375     
 -1.652176390264282E-002 -0.562629236807596       0.502024434340772     
 -0.385758646205415      -0.420632314581960       0.496967837803569     
   1.04133198126257      -0.556639642893001        1.58286302625884     
  0.199605918197201      -0.376427350383712      -0.106996590933784     
  0.202960509365306      -7.277376598837390E-002 -0.394900568122333     
 -0.444725309002105       0.279542830999533      -0.794485937404411     
 -0.630657322159973       0.118332846786766      -6.724229926220221E-002
 -5.076242561867089E-002   2.02675762090966       0.222860255774241     
  0.263836226744196       -1.37851095110187      -0.597519636308223     
 -0.560861167464376       -1.40651166298764       0.277349704088445     
  6.275333798694124E-002  0.678986446807125      -0.686861552853586     
  0.883831312853552       -1.28071453969618        1.53089451976207     
 -0.325976105115810       0.471691925312337      -6.914016635936407E-003
 -0.682181066576846       0.696414903501316      -0.547020139648824     
 -0.311971424394458      -0.361367914726043      -0.224793784325196     
  0.973082661189251       0.902662043550821       0.231141510444584     
  0.203508646352716       0.290365260027278      -0.211449039970347     
 -0.664226341179176       0.482611985063354       0.548539754839226     
  0.186889967834657      -0.585522020823742      -1.964486560205945E-002
  0.488940792061314      -0.412416351118943       0.563957645050878     
  0.252709173925466      -0.540668685842741       0.294603741200273     
 -0.228974616873429        1.03175617971758      -0.299667032845818     
  0.815793963811419       2.107869067741670E-002  4.397261990857505E-002
  1.239604848361842E-002 -0.149121615867283      -0.820536222633065     
  0.337396915285085      -0.650933584129484       0.245826534477232     
  -1.47178509814449       0.477240397305170      -0.254057359838435     
  0.436416873508116      -0.320159496059657       0.215815088459728     
 -3.525131709683280E-002 -7.968881237985996E-002 -0.370367359425705     
  0.641028490405904       0.237055210055645       0.510461507214160     
 -0.229481407774843       0.379030252235124      -0.980729002576223     
 -0.199503125044073      -0.304185118917890       0.104136078057890     
  0.258291900106879       0.529761805580829       1.318225266288513E-002
  0.362488912674849       0.244126973776115      -5.385633293942088E-003
 -0.863581145891135       -1.02117375715667      -0.379375676019911     
  4.847639078321001E-002  2.744166308963263E-002 -2.876209775561137E-003
  1.482404015696751E-002  0.485306422165784       3.730068295948439E-002
 -0.646553086031577       4.654616365490239E-003 -9.112959212080751E-002
  9.998889137166229E-002  0.637454307769077      -0.381465598137869     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.6130499575980       -42.8706685659379       -43.0514471642914     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9620501762021       -5.50740696947319        17.4331371645158     
**************************************************
     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
--------------------------------------------------
  2.451050484950978E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10138314287717      -1.599951193117955E-002 -0.172622512994654     
  5.046875884570952E-002   8.09635141475736       0.116278601105538     
 -4.148026164371885E-002 -4.517914925374924E-002   7.98410013651486     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76642682213395        7.93044323639530        6.69123018554259     
   3.87918897676762        8.00026773888854        6.57205745105492     
   8.02710438377203        3.92343526506395        6.43476193418603     
   7.66325909209519        7.71654700149542        2.64635143414948     
   3.76009100028687        4.11803953057519        6.62510289893721     
   3.65234054472383        7.70379861756648        2.66044603011080     
   7.46825993781683        3.61169299206471        2.54146808133574     
   3.63463811045074        3.63746612240343        2.66598473527036     
   1.64827994750906        1.80406800305401       0.656062245080532     
   5.67951336500809        1.68253859807110       0.499235038665691     
   1.61657269156092        5.88091399120121       0.785514984452264     
   5.82088853748293        5.91060847318178       0.655065725861598     
   1.60224667007403        1.65132801519745        4.65721297133813     
   5.64328650701066        1.75420873544252        4.44440362691630     
   1.75897503116319        5.83193820848873        4.69331761487531     
   5.86862168292107        5.72970573068216        4.69396769500657     
   1.89223841685246        1.45796371264715        6.60400357139399     
   1.03344859717011        7.71213198445702       0.999805961191579     
   7.79141875113813        2.08669066110947       0.242825511052032     
   5.49356075218514        1.71513981155104        6.38164215648368     
   6.12840282773477        7.90500241574549       0.478129410011284     
   3.56273204566945        1.32985252846002       0.796499955697325     
   1.24628737022856        6.12747845196349        6.78045179103648     
   2.02591928637549        3.87382259575749       0.379767785102898     
   7.61419837436874        5.45897352229442        1.09852204002759     
   6.29942528239011        5.56013301963112        6.68085069608519     
   5.21541208691925        3.74436009592372       0.829003633123957     
   4.02066535187110        6.18703093242227       0.233150201819429     
   1.35926707158793        2.18030823097753        2.59203837947646     
   1.49451907873971        7.73566888402909        4.43085636395826     
   7.72741496948353        2.01757026281530        4.60717670520960     
   5.96648680619445        1.42697485424046        2.53298001310184     
   6.10933196629693        7.81680470172350        4.79348403714618     
   3.63305347213637        1.35640800609977        4.25649786387544     
   2.15998075702683        5.57252282577434        2.66331033119409     
   2.12780817996631        3.98560077825623        5.03772949400241     
   7.74638860988670        5.42886109837659        4.27712737185417     
   5.40428382547950        5.95233522106497        2.65694530333720     
   5.57066610233046        3.67936452882181        4.29618822866691     
   3.90645079625651        5.97845580594873        5.17441943787646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.111272801041     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.204245087762806       0.412103378303183      -0.373805532436691     
 -0.219530474158321      -3.208706224135885E-002  0.389526877635946     
  3.845001571591394E-002 -0.460037591624754       0.492026365187835     
 -0.347201313217474      -0.328081907807048       0.375713751696171     
  0.850094886580803      -0.640377227592721        1.55206423421997     
  0.286399812094164      -0.261022019725635      -0.171382876964314     
  0.307701349875475      -0.100642082039727      -0.352160434306731     
 -0.468691087324912       0.267273195601750      -0.796749450730780     
 -0.349998691151193      -1.997847722759750E-002 -0.447946570315778     
 -1.698620512495829E-002   1.58146378780011       9.794837871993593E-002
  2.066347132144417E-002  -1.01002951326425      -0.798385663821189     
 -0.242576384030133       -1.36659825081822       7.153820001071549E-002
  0.106240207557574       0.874644131592270      -0.909210241586303     
   1.15972915601040       -1.43221852300316       0.897353046499916     
 -0.327519105353826       0.315345078224557      -1.386656683984410E-002
 -0.532312500940773       0.629573850524992      -0.480069534771724     
 -0.422829131477897      -0.288128576950585       0.130199991814617     
   1.12521746564619       0.517776398427452       0.315273074644597     
  4.782873616534580E-002  0.329379856943780      -0.435114426622451     
 -0.538076213048774       0.458318236448187       0.780215043358744     
  1.979168166209573E-002 -0.503589005480627      -0.171967316128289     
  8.383093010028141E-002 -0.379323925871422       0.530805305409411     
  0.320370911333853      -0.582542168647415       4.152472044369318E-003
 -8.567238501074675E-002  0.992562517259848      -0.336186314545774     
  0.447961657802940       8.959017851491174E-002 -6.709566114997802E-002
 -0.227139913048234      -9.840904246943867E-002 -0.398800540872066     
  0.501454222371154      -0.710350970970105       0.142986633516036     
  -1.26861952766351       0.501206052105678      -0.229786839797793     
  0.538974821560024      -0.247029530480039       0.786183403695905     
  7.111771074113482E-002 -0.442191813976211      -0.355374425617340     
  0.437709120509708       8.306384244254815E-002  0.591388787228833     
 -0.317073181158190       0.519219333986886      -0.118427966966252     
 -0.248095602940378       7.554447547862385E-002  6.995831396937081E-002
  0.151545367967453       0.359708893020960      -0.167447596494213     
  0.393259864650757       0.442291376957566       0.246394385721110     
 -0.928691677325361      -0.817731351050281      -0.331128330916498     
  0.232726462271642      -4.441552813284529E-002 -9.770529065475678E-002
 -0.130747222809357       0.622860057833925       0.186188803811853     
 -0.754307518402355       4.314966834262049E-002 -6.302090312773673E-002
  7.180898873260280E-002  0.657102340083894      -0.527577544872285     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.6789292748092       -46.7354464413009       -44.1552009777302     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.9567558687434       -6.53940821551379        16.2880246601823     
**************************************************
     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
--------------------------------------------------
  2.451050484950978E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08213146847131       0.102227705760656      -0.128371050466821     
  5.020539279857519E-002   8.07892141017792       0.146013895196977     
 -4.125228802070919E-002 -4.493084671375073E-002   7.94021988695272     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62142462444706        7.69105887852593        6.75149837546159     
   3.57463153869498        7.78381188705625        6.64626590408641     
   7.86379907396367        3.68938215071345        6.53842373337423     
   7.38726815038184        7.52238639515368        2.78210653292419     
   3.69440415259190        3.87822319115163        6.79279600867239     
   3.45645507705531        7.51182470884801        2.79525698755692     
   7.29021182944418        3.49335802705852        2.52502846778294     
   3.37723667528855        3.53302404182977        2.85040928623900     
   1.49759077767346        1.59940045475425       0.726010358006781     
   5.45461903484425        1.64665904997205       0.657325138023382     
   1.67861486332346        5.63447685322021       0.815909240164514     
   5.63693307999312        5.77809321311793       0.715280263029492     
   1.35632803651013        1.52207348176618        4.61758330867900     
   5.46592338436170        1.64674915625277        4.68754122804943     
   1.47688741736301        5.61091822170338        4.71315435679616     
   5.60135119885566        5.65017975921830        4.70795313065472     
   1.65609983372805        1.25009557282617        6.74165127365851     
   1.21540681418892        7.57426941148124        1.18585268697888     
   7.46468077734387        2.05429996500216       0.356453710731805     
   5.09099165202462        1.91400365478067        6.59655788487125     
   5.99848224266367        7.67935146896087       0.483489205033583     
   3.49995935547184        1.37784313017200       0.889874492573869     
   1.12113776662803        5.80702068204213        6.88196367608076     
   1.91833524340221        3.69799455169055       0.465563292551719     
   7.48949959353329        5.47051199295466        1.14655322441472     
   5.97091923517061        5.31880009965979        6.64302088513809     
   5.17868435981350        3.92117690819347       0.883424155773165     
   3.75462827022228        6.19629055957898       0.129928138585805     
   1.07115936817183        1.93742197267517        2.63320160095768     
   1.32917353292080        7.49804340738212        4.34727389197037     
   7.60287378403153        1.90125777072885        5.00940272838026     
   5.84094027193679        1.45622087915123        2.60513122301148     
   5.91661143092044        7.77396471846842        4.98711827603623     
   3.32937971062892        1.39022576715401        4.36697187192051     
   2.12073157166623        5.47854351734448        2.69589387938792     
   1.88780716680999        3.65152675014945        4.97644364383333     
   7.55174139085202        5.47119469342393        4.25468130853333     
   5.14744204747002        6.08045291079416        2.77502569041733     
   5.33201445451411        3.62282674296904        4.26778963827900     
   3.55436083447367        5.77323254580884        4.99097779231369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.603445081135     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.366281952242826       0.554656214206431       0.359450584029437     
  9.316683077030725E-002   1.13168197674523      -0.452941662975051     
 -0.160998943270875       0.211647360078185       0.513673646778814     
  0.616403019904325       0.175159715985080      -0.766490886230382     
 -8.235021904012585E-002 -3.748541398933258E-002 -0.565003416941707     
  -1.23149386972411        1.24182387888722      -7.504464804341544E-002
 -0.224831160168611       0.360847124091838       0.113822370421495     
  0.187749352287637      -0.521722724852524      -0.199765931537164     
 -0.429678361567937      -0.362291309579905       3.465169290060291E-002
  0.370819346467723       0.285758527581595      -0.598340864337039     
  -1.11114310129692       0.671118523215764      -0.152377278968386     
 -0.381145238355360      -0.216076750692047      -0.458479639893155     
   1.20262256409765       0.249982887774625       0.476361962605351     
  0.476575509212495       0.256720813066415      -0.842379985882759     
  0.789675145935434      -0.573422824857503       0.131223227627609     
 -0.526488595952249      -9.727688476827023E-002  8.442894981333089E-002
 -0.384853959216740      -0.322737189210608      -0.437524860467183     
  0.163853532256914       9.280816995378319E-002 -0.124158687083886     
  0.195253297511775       0.183539426755780      -0.260300527824413     
 -7.248038863593285E-002 -0.370042927223459       0.423058731684127     
 -1.459252708163662E-002  8.243212365512315E-002  7.431443658439697E-002
  0.376286418937027      -0.347654461612246       0.604234037865933     
 -8.694556709630923E-002  2.480877315578432E-002 -0.703131392172300     
 -0.191285310758763       0.150035660663503       5.713162759896812E-002
 -5.033935146341733E-003 -0.149134752185740       0.127686195733455     
  0.129656183882685       0.105932687104920      -0.515893645745373     
 -0.146027316232079      -0.806414813281734       0.802030426344670     
 -0.130470470310576       -1.16853708049463        1.37391281096465     
  0.571973810472374       5.430220173053654E-002  0.356866438987635     
 -0.287134418827207       0.576717787278635       0.674631722550221     
 -0.128297627712283      -4.491719702606489E-002 -0.551841566044469     
 -0.209026535729615      -0.155389210157846       0.292918497365663     
 -0.534521850522206       2.758434814624878E-002  0.221190477804374     
  0.129097471785925      -0.518417653701289      -0.501056148466530     
 -0.159316819096550      -0.401281660533927      -0.385232690713550     
 -0.925589634392754       0.271986147585763       8.716403436783950E-002
  0.264704739394085      -0.228744681706394       8.799374900091780E-002
   1.23125341363739      -0.382686968628864      -0.219594638193517     
 -2.466538338303927E-002 -0.598027407528397       0.260618384911003     
  0.382362080005562       0.694239249768051       0.612657722404820     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.7634447439390       -33.3394581426385       -28.4741494468099     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.09478650532719       -7.60152276339703        11.9797711485553     
**************************************************
     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
--------------------------------------------------
  2.461768371774789E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08677017043185       8.709996540633656E-002 -0.181128746765100     
  4.976936588476438E-002   8.03868200502477       0.181328583382549     
 -4.088411522812327E-002 -4.452984313061860E-002   7.86935417089478     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60927584265383        7.68287011432954        6.67078693414070     
   3.59994491195875        7.75585950116181        6.57610176514728     
   7.88422895427317        3.65315274831873        6.52508046903279     
   7.34285860818369        7.45663999260730        2.79856138825709     
   3.58975359092398        3.81855591347673        6.79573042821458     
   3.41230648871591        7.50666805812885        2.79429357976465     
   7.28280720902181        3.44896071971331        2.54368742467849     
   3.33168253742485        3.52307547499111        2.81310204858034     
   1.36269238894005        1.44147652461665       0.740831842250754     
   5.45734013551357        1.61520551168855       0.608487210455680     
   1.51538842488132        5.60152193653395       0.733934059237503     
   5.66553041169356        5.68152202754179       0.592251510633402     
   1.43523834138553        1.54760327684792        4.60760253967163     
   5.43299932638974        1.58609806989163        4.54733094764487     
   1.45097541512213        5.53630826978715        4.77959537832098     
   5.55141480985836        5.63541142954872        4.65901704310462     
   1.52753858235705        1.18981934807412        6.51676776987575     
   1.03703887518250        7.49355716987907        1.08154568288375     
   7.53420025726941        1.99516590215423       0.207056226564537     
   4.91442811060887        1.76804565305507        6.58462532812953     
   5.88403078055489        7.72906672825309       0.454234419109675     
   3.37302875791541        1.20858156554867        1.03570046765915     
   1.14030188804599        5.76662529884792        6.76876309943379     
   1.76649478334372        3.63929866918523       0.437893291166885     
   7.52969472220024        5.41037703399843        1.11100580527128     
   6.21791328780706        5.43237910447495        6.45072690136368     
   5.16074926949503        3.63174565090002        1.07812712516683     
   3.70506741659596        5.85265771354546       0.347068224154731     
   1.28112050174800        2.00251316228003        2.73109697733915     
   1.14104005843907        7.50799816720925        4.76372701964840     
   7.57514203461319        1.85952458088609        4.61902486646782     
   5.78946291352575        1.26727354069132        2.54224747488621     
   5.52566218974745        7.76106110126996        5.08536471416333     
   3.34020781547277        1.18616385114082        4.16033932266848     
   2.05804127432782        5.45140450144383        2.69450575389613     
   1.71598915235204        3.64615883666432        5.07874827849838     
   7.57540996756847        5.32276128842414        4.15015224956567     
   5.38571959066676        6.02009231036727        2.74693956623098     
   5.24903521180669        3.46669847160595        4.29552984798415     
   3.57829972492743        5.82126403588498        5.06741452779602     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.623326528941     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.328303325452295       0.376480621629266      -0.363466956497611     
 -0.453445748344205      -5.870243824901467E-002  0.676135201275898     
 -0.265261598002903       8.026282175095505E-002 -0.856836821829447     
  0.806051995009183      -0.289887294791135      -0.712079375043587     
 -0.113818731107689      -0.143141036302031      -0.482885673493914     
  0.204605800538813      -0.470576797661370      -0.422188776645775     
 -5.332397880021815E-002  0.212903546971683       0.442947766628153     
  9.986677256161573E-002 -0.641916793953793      -0.707669907399266     
   1.15467582679227       0.819125510875794       1.868623646069872E-002
 -0.365078824081309      -0.252378264785170       0.354266369136466     
  0.178480565914540       3.576117782184508E-002   1.74538346938651     
 -0.417051310335455      -0.101500640815491        1.04400137133029     
 -0.584591058073196      -0.308730235166285       0.104048172047351     
  2.332521590662882E-002  0.282689801121541       0.298597646063312     
  0.254775401492375       0.927812769035744      -0.483443589383580     
  0.577229811732769      -0.497160796767427      -0.341998856849445     
  0.431066997831486       0.195476086946909       0.683890109999990     
  0.166072880501549       0.327451331124907       0.317171254897834     
  0.229438864904848      -0.276005411002954       0.512743884571574     
  0.173677459069071       0.619407674491309      -0.101579399685047     
 -9.051851853557118E-002 -0.315318132414697      -1.740368362551399E-002
 -0.670051065123126       0.159328281372989      -0.633669405971650     
 -0.252780865745016      -0.122631974089614      -0.124571571723605     
  0.176534776362533       3.286182198300065E-002 -5.626696562459855E-002
 -0.365782337031084      -0.303621935412552      -0.508185315942422     
 -0.857859073512977      -0.399421828887432       0.926226714967159     
  0.232776425420418      -0.404517688953100      -0.592496287191257     
  0.230760715775236       0.373499675283113      -0.451975080886458     
 -0.602292575414926       5.648186946269072E-002 -0.354266078487536     
  3.642949210215617E-002 -0.720373092522187       -1.20020909976376     
 -0.493162890719233       0.125775149250023       0.527237687336437     
  7.286401180497785E-002  0.276061549625309      -0.209045005723685     
   1.16284800836249      -0.469409258729833      -0.337199131244678     
  0.120839992577365       0.715026994853974       0.952444488457408     
 -0.400076636937009       6.415972064659173E-002 -1.407531642337584E-002
  0.509852303969562      -0.303892037933019      -9.384770964788040E-002
 -0.302625915764963       0.186074576377838       0.156701691386614     
 -0.648708462271477       0.174809155333579       0.201363798791066     
 -0.152337101922608       0.394730408039077      -2.688403165052051E-002
 -3.853347069024323E-002 -0.326505829828888       9.142904215500951E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.9212346823353       -11.3208409964514       0.989772522044003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.339049390146625E-002  -12.5913814116891        10.5759056420871     
**************************************************
     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
--------------------------------------------------
  2.461768371774789E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08298004662955       8.425182062038772E-002 -0.186903955541775     
  4.973533285896733E-002   8.03323739934985       0.181268601937989     
 -4.081818766691149E-002 -4.445803666147168E-002   7.85666446669293     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60595584642847        7.68405635485793        6.65187049009530     
   3.59953584902429        7.75215931967741        6.56320207820204     
   7.88212696961428        3.64740936702507        6.51775511291649     
   7.34006323959483        7.44527461740021        2.79156434275927     
   3.57422982109513        3.81041109258244        6.78891943176286     
   3.40520057866513        7.50504748808311        2.78749773894956     
   7.27496356905555        3.44489788264463        2.54831684134818     
   3.32635926759244        3.51811107045968        2.79952503447554     
   1.35351337690793        1.42794151086615       0.743982785802625     
   5.45540514699247        1.61327197037066       0.603769093991823     
   1.48267018998107        5.62013923419026       0.729377945742276     
   5.65155265385715        5.64663822811281       0.595101494832731     
   1.43050637383499        1.54729367864832        4.60565137638669     
   5.43267550794672        1.57791931715148        4.52566029012632     
   1.46018024691280        5.53525996237446        4.77359737134092     
   5.54701499625757        5.62407488291726        4.65136494034384     
   1.54265490752651        1.18544780145957        6.49094427153452     
   1.03557815478048        7.48342347227389        1.07880548155762     
   7.54805672260292        1.97955752117807       0.186366952428850     
   4.89275858925877        1.75596018960543        6.57095569858985     
   5.87934168930461        7.74399240755846       0.438686951392497     
   3.33991923253172        1.18290289159196        1.05543215297066     
   1.12407728957275        5.74786699197794        6.78611559132390     
   1.75082265090333        3.61511996504469       0.409220080915033     
   7.54907334779686        5.39353394152807        1.07544369752967     
   6.20282908935077        5.41999278441139        6.40502761449751     
   5.15003851944003        3.57430404256269        1.07785185253968     
   3.67201312066419        5.82295158240725       0.353793264051697     
   1.33843744648783        1.98449092345918        2.74104826161188     
   1.11637158139717        7.51667810777742        4.76674794692782     
   7.54169428838730        1.85876437541665        4.60353109681921     
   5.76121767046557        1.24951287045415        2.51676318468823     
   5.49668731665343        7.76682186639522        5.08363052246493     
   3.35574941969047        1.16520642907306        4.15345980910580     
   2.04332495026343        5.43462036053319        2.72930911400518     
   1.71660596659540        3.60505565074427        5.07643582537374     
   7.54686380890218        5.31162403769303        4.15809671718998     
   5.40426023187217        6.02650254473526        2.73265385593168     
   5.21324934102214        3.49150571112100        4.30938196769006     
   3.57493177785575        5.83743094763044        5.09833673585334     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.356404980113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.107425261343054       0.356922350978666      -0.353122106587383     
 -0.430836647048572      -1.924839616741434E-002  0.843617198926479     
 -0.354779629194032       0.105091880576641      -0.940057735112214     
  0.672411824558115      -0.221784216356216      -0.732981052362346     
 -4.816095369725740E-002 -0.247329635972488      -0.642386357390218     
  0.287262046088406      -0.549432361632185      -0.367521414355912     
  2.545149157694583E-002  0.167868107153591       0.424114994952336     
  9.530072098414188E-002 -0.740178202965004      -0.621985364836876     
   1.35984438656408       0.916699868978847      -2.649898914440086E-002
 -0.440634434867182      -0.441486092110971       0.155173457965727     
  0.655745327123143      -0.648393437282773        2.19180138964122     
 -0.353251553615071       0.235371154070165       0.797892334395519     
 -0.350941348567232      -0.363840593494106       0.152455572813548     
 -0.263254907752418       0.650342257843636       0.458779430930096     
  8.732238730258488E-002  0.663032424304325      -0.332133796386312     
  0.389040859692228      -0.416272540121049      -0.512980866488479     
  0.263756798750418       0.183751450089771       0.768354128410614     
  6.359423170766017E-002  0.573105260754323       0.379031249328933     
  0.119112326118231      -0.327562851556446       0.657816564273283     
  0.243097633147660       0.760434725402600      -3.132485639314035E-002
 -8.691660207838862E-002 -0.500390653011340      -1.970710655287582E-003
 -0.604014799147923       0.267950231573679      -0.864998737587808     
 -0.297781995547907       4.705435614281590E-002 -0.829549342462210     
  0.148083981374256       0.145436821643263       0.219872738814549     
 -0.589601319812019      -0.407355086205919      -0.320006440916603     
 -0.786412720626773      -0.358696806602588        1.53709478018275     
  0.330052193155992      -0.122517138008658      -0.540040192795679     
  0.341793377639519       0.364171555663429      -0.255716086634448     
  -1.12654900872405       0.190021543565828      -0.406974458060241     
  7.777934563971298E-002 -0.756729197845423       -1.22569952734439     
 -0.324953303859120       0.103550338820343       0.418517558421059     
  0.297410052516695       0.302039058295430       3.687576305689302E-002
   1.47807971283737      -0.746175433306346      -0.466278975378978     
 -4.162223487286677E-002  0.815293979693199        1.03646356101813     
 -0.487644219847580       0.189105594675601      -0.299548950007625     
  0.426051779981183       7.952537101631860E-002 -0.165141372884606     
 -3.493720154198541E-002  0.173176536600229       2.044738010861775E-003
 -0.735327976352004       4.410611011318431E-002  0.168130959135919     
 -1.087802646126358E-002  3.284899428782024E-002 -0.188803538480984     
 -7.458167515206442E-002 -0.479300436889203      -0.129943155043475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3981700474171       -7.84871483953842        13.1339415610354     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.524729181333708       -12.7728745225307        12.0841309129336     
**************************************************
     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
--------------------------------------------------
  2.461768371774789E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07699356689832       8.120775988934974E-002 -0.192505302373412     
  4.970434882430230E-002   8.02707472152391       0.179739859050405     
 -4.075881114304010E-002 -4.439336540029114E-002   7.84523570290060     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60088772620037        7.68508307954741        6.63344639825599     
   3.59764171675839        7.74855596376285        6.55131427844447     
   7.87771111248821        3.64172808898071        6.51008547660288     
   7.33536815534676        7.43279057782109        2.78250049484860     
   3.55833504854400        3.80170071616393        6.78125985135344     
   3.39738602496536        7.50258543161355        2.78040963191314     
   7.26589354047890        3.44130795354996        2.55425958892994     
   3.32047145615378        3.51202769634275        2.78546269149756     
   1.34971863179043        1.41795909063785       0.747757425801637     
   5.44831160292533        1.60808166291556       0.600515670479288     
   1.45315945524504        5.63539825722150       0.732348214809292     
   5.63460350317074        5.61242394361583       0.600112637158183     
   1.42334711387722        1.54636170870598        4.60506317993668     
   5.42879630493160        1.57081737871790        4.50679572687488     
   1.46777978117401        5.53660271847670        4.76449917022429     
   5.54170259698052        5.61067658215948        4.64117950732496     
   1.56313962890954        1.18445683546393        6.48102295283028     
   1.03702317217058        7.48179393909536        1.08023619922605     
   7.55865075986076        1.96066056081206       0.174422946362740     
   4.87338543640256        1.75259368312014        6.55748108239388     
   5.87061671656707        7.74936329827185       0.425945861385814     
   3.29928977253336        1.16324896392779        1.06047594868354     
   1.10371339195355        5.72920777000676        6.79134416539546     
   1.73885621398957        3.59360056984008       0.387580641893813     
   7.55625853420751        5.36925065915674        1.03627357990402     
   6.17320657381180        5.39697562727588        6.38382977743267     
   5.14381858732286        3.51613465831408        1.07243096281928     
   3.64299663187649        5.79873857390242       0.356396962515675     
   1.38032175863415        1.96980449034049        2.74362497061086     
   1.09106880589233        7.51363520483649        4.75240574776574     
   7.50292720524150        1.85995792337435        4.59706692901022     
   5.73600423550630        1.23923624530126        2.49009917554691     
   5.48475963246965        7.76077928309852        5.07674503519332     
   3.36679611882098        1.15348600411376        4.16177070600926     
   2.02192335622830        5.41769754585040        2.75913898450790     
   1.72628581026807        3.56327247407699        5.07070990225930     
   7.51807618925064        5.29987914228444        4.16599228003451     
   5.40978921911387        6.03349595159957        2.72079898726920     
   5.17741257323743        3.51666355274425        4.31926735684047     
   3.57004402452419        5.84745338815867        5.12802473868899     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.166514290882     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.103259759454608       0.316518286801414      -0.306596069938286     
 -0.352690193768769      -3.078556334180828E-004   1.01454694532601     
 -0.462669256172759       0.121167827683860      -0.955469287048791     
  0.538031812089755      -0.132929372164592      -0.761943005813457     
  4.703324987938585E-002 -0.310315073460422      -0.788409043030738     
  0.329851439756884      -0.555708313754555      -0.313411429997179     
  6.811999831030729E-002  0.119722552224252       0.357976866465697     
  8.688719378803444E-002 -0.798753142668139      -0.552417186612678     
   1.40851156440414        1.06815671806142      -0.111847945478146     
 -0.430246603135847      -0.622852049263029      -0.129616014232869     
   1.04637314789391       -1.16624276343000        2.30496941827822     
 -0.316765940555660       0.465947108167144       0.571942852228051     
 -0.145600451998060      -0.392212682642644       0.215400683785492     
 -0.499581422341614       0.873533355076369       0.597785323984912     
 -3.098431568727894E-002  0.360843773638240      -0.122351465593448     
  0.186147341683791      -0.339191990137968      -0.444044346931961     
  3.818213318692653E-002  0.120645882232647       0.709247002346073     
 -5.399721779690238E-002  0.645563089597906       0.433145511324179     
  1.196330417373985E-002 -0.349010233978568       0.723492127726039     
  0.334294933790442       0.786391862977775       5.961941600799364E-002
 -5.431798944607918E-002 -0.609543771042849      -2.133633315900343E-002
 -0.384899482416163       0.294662917446005      -0.935762274159705     
 -0.288026142325498       0.199357245629621       -1.23644438690442     
  0.112098718683208       0.193990289585218       0.467869301652279     
 -0.731216801579496      -0.428703713925717      -9.830497685584905E-002
 -0.691495145772066      -0.311183934430453        1.80112856056931     
  0.332210946317023       0.288790637664894      -0.410531103272825     
  0.361701933864566       0.364853268932730      -4.374033073693209E-002
  -1.49481918139193       0.241547869216604      -0.378088351124931     
  0.134624795016012      -0.634850753410272       -1.16220944927475     
 -0.154829792308021       6.387141790063583E-002  0.322569781703385     
  0.444622409362520       0.258566148916071       0.328308268461149     
   1.66168122699513      -0.832481704846331      -0.566189136941560     
 -7.809823363992496E-002  0.795747022301403       0.945780364822395     
 -0.500840175122149       0.300505422665568      -0.525782537610542     
  0.283477730694681       0.459807292311050      -0.227394152170433     
  0.163598548390828       0.142539652258336      -0.134076945329076     
 -0.779269068900371      -0.100395830692094       8.899204907495256E-002
  0.103953010821615      -0.300949480745433      -0.343848307822214     
 -0.106835896505694      -0.582636899830905      -0.386867417142458     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9565773571901       -2.59682304998530        22.2246483461057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.878223934934003       -12.3347760724207        13.4307732747090     
**************************************************
     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
--------------------------------------------------
  2.461768371774789E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07020084760871       7.809354402769093E-002 -0.197168715778609     
  4.966614614925282E-002   8.01928999734568       0.177627238520201     
 -4.070194299037253E-002 -4.433142618739012E-002   7.83428974915054     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59487494518153        7.68459463523282        6.61475687335018     
   3.59486449741341        7.74304268223536        6.54208299528537     
   7.87171314573821        3.63653380034444        6.50207532889794     
   7.33142240994183        7.41959113765473        2.77425968070710     
   3.54227839028212        3.79137173063951        6.77216812242593     
   3.38951697257848        7.49826213424959        2.77239796711286     
   7.25544354832372        3.43696556640706        2.56240308474523     
   3.31462945277975        3.50522672750174        2.77054850826531     
   1.35235602347451        1.41284184723952       0.751845919360536     
   5.43840005805437        1.59821295999619       0.597623802764640     
   1.42785350944596        5.64410139757605       0.745086470915422     
   5.61652797318228        5.57910106347946       0.606745009848391     
   1.41483936600918        1.54341417067720        4.60375609168862     
   5.42119841138623        1.56596469667510        4.49216024735109     
   1.47433917625602        5.53702468707676        4.75619708807367     
   5.53549890755365        5.59629257132872        4.62924583762927     
   1.58319667015860        1.18501972618412        6.48263670343016     
   1.03561604685156        7.48862037672885        1.08979942066248     
   7.56726085586874        1.93640854249156       0.173537870876943     
   4.85694418146816        1.76001988275676        6.54640560017149     
   5.85587197403926        7.74590673095755       0.415043986336896     
   3.25306222813689        1.14670906095329        1.05077937079485     
   1.08088659899547        5.70832926207967        6.77533176211714     
   1.73150731645124        3.57520891336534       0.377214150634623     
   7.55306254144238        5.33928437862838       0.997019109983767     
   6.13359589661940        5.36831725947394        6.39172091900738     
   5.14258420921252        3.45952396618747        1.05912137567583     
   3.61918976323707        5.77712479999155       0.358140855994480     
   1.39681169647125        1.95832216204911        2.74206091963853     
   1.06826062375656        7.50202873516355        4.71620044907510     
   7.45956486426463        1.86238572797493        4.59673828266803     
   5.71320079248757        1.23593815010504        2.46966964818299     
   5.49455784308379        7.73778540074020        5.06120084308168     
   3.37368411412559        1.15266529600548        4.18548494689898     
   1.99294147557566        5.40194357786290        2.78009077409422     
   1.74010854079610        3.52397139521801        5.06074974761085     
   7.49181003759438        5.29315016471840        4.16922635879485     
   5.40236870204999        6.03724900184630        2.71114374848271     
   5.14321029997991        3.54003207511344        4.32297721332630     
   3.56137213382493        5.84770745880898        5.15370734640420     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.200314803427     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.290058907002217       0.256176096414989      -0.222049313559108     
 -0.187593598060140      -1.056736878159017E-003   1.12705416703664     
 -0.607143188434037       9.207167802749856E-002 -0.870390539530897     
  0.382963310940948      -1.327693739186774E-002 -0.797952238171837     
  0.181291870827905      -0.327256445629356      -0.904686878300775     
  0.340308118110521      -0.484418839807331      -0.223288034095424     
  8.746002340520589E-002  4.793467106157086E-002  0.233990464346374     
  6.690328792803824E-002 -0.822811540314483      -0.487588691154548     
   1.20218226776873        1.22300330515586      -0.226038118903004     
 -0.335388732295870      -0.784740892183287      -0.407847563891436     
   1.24937468678088       -1.43451097856507        1.93552055188062     
 -0.289016050993555       0.634544171572946       0.366765345128959     
 -3.601206785447070E-003 -0.398824483668043       0.310210797537486     
 -0.653003575081345       0.888867046896119       0.715098662257285     
 -0.116582745620175       0.104111503215458       4.907147243775896E-002
  2.409032695429236E-002 -0.272196126882946      -8.266611614720813E-002
 -0.202482259539247       2.918915740648302E-002  0.528454131156785     
 -0.124017851006053       0.463821457052730       0.431300777695413     
 -8.377786710652431E-002 -0.284969168653479       0.687971329353086     
  0.422088102507125       0.661108115927413       0.107958410431985     
 -1.792930246438566E-002 -0.677441435739277      -6.782163385687780E-002
  1.917546491395780E-002  0.260117768417983      -0.839516938968065     
 -0.181334805613750       0.331774067193235       -1.13549729392124     
  6.404204078121850E-002  0.222188269229494       0.662122365933312     
 -0.800665961511189      -0.404609238876846       0.139604952123486     
 -0.624226725296562      -0.275934545268908        1.59581435222672     
  0.240992879856188       0.799580909468108      -0.197378152891587     
  0.318788220439376       0.385532315885209       0.165228867658042     
  -1.63773971565693       0.246412313066943      -0.309945376729901     
  0.213298687979205      -0.395774316649925      -0.974536791346307     
  5.215274587946377E-002  2.394390130920446E-002  0.262931286611008     
  0.508070984965761       0.164789330613148       0.574902669141647     
   1.63755990569172      -0.692665689563834      -0.587448503931940     
 -4.798673563043504E-002  0.644463343062219       0.670198155468806     
 -0.441443811936914       0.367397258660978      -0.637307396294528     
  0.105362351696359       0.772765134575868      -0.284236917578703     
  0.261663003108530       7.001929284576247E-002 -0.194046700596829     
 -0.787897359377045      -0.252367385623148      -1.515245709859267E-002
  0.190790633065807      -0.545072221832221      -0.473051729223169     
 -0.102600797364435      -0.608117414532363      -0.642896961564380     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.08836476863234        2.42992821093299        25.8749544707444     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.27487534698633       -11.6474350951037        14.7093795536650     
**************************************************
     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
--------------------------------------------------
  2.461768371774789E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01937701698184       6.337539056844929E-002 -0.116067098600293     
  4.957031810840135E-002   7.95583311209057       0.118624589569891     
 -4.036064840773594E-002 -4.395969760438635E-002   7.76859753758631     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52776539175343        7.70938503697790        6.55187495579819     
   3.57289985674644        7.64738128087705        6.63533078544918     
   7.68995033879579        3.65881806284424        6.54009182193627     
   7.30303789389340        7.34595699154667        2.71451166656745     
   3.40817080597993        3.67389411523485        6.67037882642669     
   3.33494001562477        7.43807380230761        2.70514349473372     
   7.17329772438935        3.39836945280052        2.75512942246384     
   3.22997306222748        3.39714884329647        2.62091514347126     
   1.34354492227260        1.58323742407274       0.790287992925293     
   5.42412040569000        1.46619375304273       0.678531667296648     
   1.36486063430580        5.50482654252634       0.968411706425186     
   5.31064463876744        5.47255367942945       0.834313772514455     
   1.31732218772360        1.48895966492294        4.61439372642933     
   5.35705287167177        1.60474351283038        4.64795046729497     
   1.41689633906094        5.51756551213462        4.67709011047495     
   5.38263609943840        5.41780711668524        4.72635594921162     
   1.44638576454926        1.14278198206255        6.52654204990428     
   1.19676671011267        7.43067415076529        1.22891343798966     
   7.33572496676807        1.84339903364166       0.376074029333022     
   5.04797524201798        1.74208438911961        6.49228734350518     
   5.63415987977675        7.38691927928801       0.248062093414429     
   3.45663419219484        1.25684376216207       0.845286068810599     
   1.02354000401556        5.75150153633921        6.81959831179883     
   1.68075988468324        3.61269156886671       0.646817299705853     
   7.31288054718358        5.14555561435107        1.11360895545578     
   5.38436973695262        4.76966012271674        6.58226361922185     
   4.96434397918407        3.49068295221055        1.11113560933897     
   3.33246056993800        5.85163920376785       0.528386021432555     
   1.04081196401297        1.85106158447908        2.79549649813926     
   1.29821995927236        7.51642986249107        4.35695209828955     
   7.27232384492889        1.91015754792147        5.04622127186333     
   5.64798380833034        1.16975917933311        2.64192256589826     
   5.99103154476026        7.33609722885485        4.82615481330825     
   3.44970231206803        1.19377774554484        4.34752368275962     
   1.80188331133513        5.24968223437973        2.80892719815645     
   1.64711258057503        3.55212520656986        4.98777187309637     
   7.45646009978742        5.13115297856338        4.35340165979628     
   5.06655036610977        5.81340954398569        2.70587235718162     
   5.10451630938708        3.57720537517889        4.14388072843466     
   3.39850373840141        5.83672275726760        4.96481168062495     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.306474604411     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.325046356770467      -2.262137858791472E-002  0.530456527822512     
 -0.795576797756351      -5.512300699854151E-002 -0.266049920779425     
 -0.778917956760382       0.311316214700663       0.510536612743658     
  0.102094316547671      -0.300078189574897       7.573962259473233E-002
 -7.093934006387075E-002 -0.550936653526372      -0.199551129604128     
 -0.458256021051073       1.914227746351016E-002  0.478267233915551     
 -0.295047745092694      -1.049255964828127E-002 -0.710457284846101     
  0.207177668624479      -0.423459207739632        1.05589566138452     
  9.235658969360272E-002  -1.01828711583315      -0.128708638984943     
 -0.361348786528515       0.920039037580921      -0.143624578579621     
 -2.824906177325277E-002  0.775500718508721       -1.08687825446141     
  0.252645098692262      -0.556092798058758       -1.18264346465870     
  0.602165766068774       0.416644354427435       0.890759853586898     
 -4.041744523071539E-002 -0.752602428064346       -1.03891719699990     
  0.198454290666499       9.622522604747268E-002   1.23670301027825     
  0.239814959532890       0.516130556274381       -1.25032018218813     
  0.580121575310191       0.195197558363859       7.729585411108254E-002
 -0.523377113402842       0.100881465250022       0.298629190950631     
 -0.253733637076620      -0.203730249371139       0.282569927568979     
 -0.653120557940408      -0.165401941694500       0.678750783248927     
  0.360865114428512      -0.250541842129276       0.677143926815124     
 -0.331249027324981      -0.127898738419400       0.452004302467286     
 -0.289595466618328      -0.243946170690987      -0.684057088035330     
 -2.793303169677572E-002 -0.301450330911788      -0.578359551041309     
  6.686543973924063E-002  0.518871455484990       2.034118537998949E-002
   1.30782818816673        1.01946631632329       0.636847318192830     
  0.513073331229781       0.650126543132432      -0.227828576785056     
  0.894802713977415      -0.354893945127339       0.150102721031289     
  0.179502994656372       0.167283313905200      -0.435317218819664     
  -1.03472062700281      -0.891361713517746       8.668261722427656E-002
  0.119061171845384      -0.357565716155956       -1.19994282329999     
  0.458051713607828       0.102936594343799       7.901917127636206E-002
 -0.819254699021417      -4.994438731397365E-002  0.642349211134170     
  6.993555635253673E-002  0.259780875588494      -6.741573435515417E-003
 -0.113306935714082       0.245762850258143      -0.930533817446356     
  7.552523108149259E-002 -0.305975957768237       0.173344021757640     
 -9.573471448231823E-002  0.393382525103876       0.130271971155052     
  0.535925044193249       0.359723521514316       0.114281564108917     
 -0.138631693953943      -1.786236508341277E-002  0.473385478262061     
 -3.959798299623897E-002 -0.110133831616256       0.308613207594479     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.3299568919431        20.9345201263410        61.7055357994371     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.39362455932493       -3.96127872627156        10.1443930863410     
**************************************************
     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
--------------------------------------------------
  2.486512045256352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01715553496037       6.398973333625198E-002 -9.952684807889424E-002
  4.960923712132419E-002   7.95356367217833       0.108307297347076     
 -4.037352137397444E-002 -4.397371848218027E-002   7.77107531974328     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52550444943532        7.71308759895583        6.56494720125320     
   3.56903106753876        7.63637328815141        6.65355563522347     
   7.66429425788292        3.67004731732927        6.55945378823222     
   7.29915286435653        7.34339616100588        2.71229883658080     
   3.40523694887923        3.66407626371689        6.66469472725993     
   3.33129228021245        7.43365030311654        2.70307081041881     
   7.16449689616636        3.39753300773002        2.76981123329577     
   3.22590666197346        3.39004549421945        2.62163236264600     
   1.33278089628686        1.57445505768184       0.794084813231913     
   5.43342226298947        1.48111126796737       0.697152876136937     
   1.35986639599345        5.49908582178323       0.953100141663621     
   5.28785031986512        5.46700093469985       0.841505642333247     
   1.30992945159562        1.49611484164860        4.61851062414284     
   5.36682477993294        1.59914374843710        4.66365318415384     
   1.39792200226014        5.52509783383546        4.68614188578769     
   5.36752035912489        5.41296579054245        4.73465696098492     
   1.45961185216126        1.16366726161214        6.52964979678098     
   1.22352063295321        7.41581272579924        1.22554300396474     
   7.29647924361730        1.86079762644109       0.385895036416183     
   5.02970906651345        1.69855745282262        6.52804724755628     
   5.63472431959899        7.35285112990487       0.272344016186750     
   3.44995635751572        1.28827452848481       0.864935946549578     
   1.03877698239238        5.75018000792732        6.86002075625827     
   1.67093652574656        3.61966375185132       0.628532444752301     
   7.32100197629966        5.17471731999528        1.14923001776690     
   5.36953623883334        4.74634301115959        6.58483997516343     
   4.94251935897040        3.49845385888399        1.12591798932950     
   3.30434892831710        5.85098647751047       0.522212407532581     
   1.08240769242311        1.83169739369057        2.80134007299715     
   1.30801620857519        7.48634627178104        4.38094515532210     
   7.28804306540041        1.89527071438463        5.05907700756975     
   5.65439435042340        1.15803789644111        2.65431389873183     
   5.95366509062238        7.32127630507706        4.83731237065481     
   3.43674594899754        1.19389538099483        4.33570380648931     
   1.81145314321806        5.22428157598048        2.78973454504298     
   1.63721126262537        3.52762556574589        5.01652734864210     
   7.46029318822803        5.12544961391545        4.40565833999131     
   5.09028517020722        5.81127342010869        2.74713287736877     
   5.12302675211448        3.58131562398231        4.15977265376092     
   3.40551726723396        5.86250475453046        4.96544282909821     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.337756341862     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.238887591109896      -9.334564438210884E-002  0.365155402010184     
 -0.820025684163687       6.161505339416058E-002 -0.433074732858815     
 -0.539259072316931       0.268576330556007       0.437796791147022     
  2.799829342705119E-002 -0.461156757455229       0.233393294043825     
 -0.318918637902750      -0.708348012674178      -0.119727101802948     
 -0.364010745160818       1.361146294733036E-003  0.626103805306201     
 -0.128686957632538       0.127072988884957      -0.620887648399061     
  0.130164128846651      -0.517289418004401        1.14891831437688     
  0.213415401709819      -0.793829359196687      -0.213410934515761     
 -0.957847203144157       0.642917694580081      -0.127288537766454     
  0.212489722891934       0.673917427772637      -0.682768667902827     
  0.448671609128583      -0.555033343776126      -0.997454362963708     
  0.861518285281728       0.159287250803787        1.09810748500423     
 -0.370524366388042      -0.855143452017453      -0.904147611404119     
  0.577459797526390      -0.250180667169432        1.03871858424895     
  0.284919150755210       0.638711158894029       -1.22932721561667     
  0.395915060449110       5.905517931431058E-003  0.119347117765574     
 -0.743836798638287       0.171667238326115       0.307179875502707     
  0.290025104070130      -0.254005165788720       0.334465976024295     
 -0.459973768682615      -3.720440610560601E-002  0.319592305621602     
  0.333136020856778      -8.372927243255962E-002  0.666246692886915     
 -0.186066097325721      -0.279576810793719       0.469352118525168     
 -0.573523028877758      -0.161730765679792      -0.984696299596204     
 -0.132275330726134      -0.341122390957918      -0.479410401142815     
  0.560481377874452       0.361442931636111      -2.670036091592969E-002
   1.41150635635332        1.11870185602488       0.466098982200138     
  0.765930930900085       0.794091095591177      -0.282668024590426     
  0.543992824085335      -0.401344891626029       0.270597845290623     
 -0.214389249404137       0.295540630573348      -0.550989052749051     
  -1.23968703395943      -0.399021655535589      -1.731169830527983E-002
 -2.918285984944044E-002 -0.350320511881334       -1.15199980986655     
  0.516929473661097       0.227205457103013       2.244929723573988E-002
 -0.504307500683528       0.111213497104109       0.803295558045952     
  0.233712415675247       0.356634956197368       0.134346686994120     
 -0.257243973663333       0.363621056334350      -0.819577797239201     
  5.151098426549591E-002  2.363854441572279E-003  4.872577840472898E-002
 -0.194819984244782       0.356534388895142       1.256741571236206E-002
  0.415158934684125       0.388596418735306       6.630021188341647E-004
 -0.223957647689380      -0.248087303060252       0.378268080693365     
 -0.223331123585085      -0.314099236380972       0.328934120999517     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.0691473852105        22.9002675242069        63.0897852723874     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4778152488046       -2.99281969799266        8.66840972369894     
**************************************************
     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
--------------------------------------------------
  2.486512045256352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01470835192295       6.401548027595634E-002 -8.099074531885425E-002
  4.966230179636109E-002   7.95245497392908       9.666741105916103E-002
 -4.039153164685543E-002 -4.399333477139333E-002   7.77454192811488     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52339704989722        7.71685807481653        6.58116260651745     
   3.56395638584840        7.62667655359321        6.67051159591307     
   7.63710621044137        3.68196016493729        6.58107698011662     
   7.29445823604056        7.34109110484488        2.71221853030456     
   3.40174679414079        3.65301778227679        6.66004396877177     
   3.32728765537855        7.43015020289862        2.70218471653393     
   7.15546124302140        3.39788141163941        2.78528772896933     
   3.22256767090706        3.38278077259426        2.62479144704423     
   1.32216516536612        1.56209003297405       0.796638810536708     
   5.43781926419272        1.49762321621536       0.717805059300429     
   1.35530726654665        5.49731786740895       0.935011358994668     
   5.26654383935940        5.45944761802445       0.845739258769055     
   1.30577058104058        1.50340012058837        4.62882191059376     
   5.37388583123114        1.59151271190204        4.67609802856265     
   1.38158177827253        5.53119725102676        4.69784766827477     
   5.35287244346679        5.41157185433807        4.73987566392591     
   1.48138116452974        1.18388524829581        6.54178367784638     
   1.23899491680381        7.40714889292467        1.22627455942831     
   7.26588035628175        1.87444982543142       0.401778353307110     
   5.00738067389401        1.65396612381276        6.57497889295352     
   5.64340298745480        7.32349049529083       0.308061039836390     
   3.43743083259625        1.31739321476822       0.894965178337032     
   1.04639347576646        5.74575096901257        6.88154283766283     
   1.66039433741380        3.62044324875413       0.601703245681510     
   7.33290580814347        5.20718863278267        1.18525725062993     
   5.37417085333549        4.73575626348082        6.59453221342128     
   4.93147066603130        3.51547465785606        1.13940083544256     
   3.28759023003334        5.84704008599068       0.519087704871469     
   1.12071175693395        1.82058806787302        2.79228814559117     
   1.30222374597054        7.45143700330543        4.40168631576913     
   7.30574678941079        1.87730084712352        5.05768316669305     
   5.66817134568847        1.14935792567611        2.66388748268666     
   5.90632664198985        7.30822053520966        4.86014884225076     
   3.42945035981239        1.19755172420937        4.32821958394287     
   1.81784934699899        5.20471103452025        2.76404470143251     
   1.63196582624441        3.50405934897786        5.04399456250910     
   7.45725831228467        5.12438598049918        4.45803680595391     
   5.12039293012629        5.81641141154348        2.78850855737672     
   5.13684733219010        3.57687153146872        4.17919914295003     
   3.41005204641952        5.88649989110145        4.97208716984504     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.428855288286     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.232766107513173E-002 -0.165141485148569       0.223988975983682     
 -0.742007147711388       0.117429358630765      -0.503686410514285     
 -0.315033969622577       0.167177474981475       0.361884833967341     
 -3.135437212984279E-002 -0.598484102706819       0.330721876740166     
 -0.405050132487665      -0.783272516150198       1.248186044860458E-003
 -0.295260298360273      -4.071434888212432E-003  0.718389090165985     
  1.808221952351219E-002  0.255422108528989      -0.559665340090064     
  3.311550702331109E-002 -0.604102291117847        1.14395251921764     
  0.327996808022693      -0.552023745510663      -0.260550034858939     
  -1.47890761194670       0.338293631338154      -5.032051955547603E-002
  0.344147878299368       0.463805329739571      -0.211454729687943     
  0.715105512603944      -0.447026161292469      -0.723226326787154     
   1.04823831804594      -5.796540972099536E-002  0.951890427758584     
 -0.592647269516796      -0.941929368250617      -0.662664666957814     
  0.878081856746215      -0.633997289456158       0.743358876553887     
  0.387227735450344       0.672016967961909       -1.04524051324760     
  0.203487589900988      -0.176715082771167       0.117086661402059     
 -0.859972932828400       0.267656625295440       0.246088364730587     
  0.781716385281861      -0.241100718927621       0.286681390039285     
 -0.239196028407118       0.130966668990780      -0.144655641576845     
  0.259328946623954       8.425207043251137E-002  0.573737006520816     
 -4.003847087767451E-002 -0.405215070849427       0.483663428581278     
 -0.756642663051766      -2.917709226733742E-002  -1.31940915092200     
 -0.195709682575704      -0.350186602119566      -0.376842892588268     
  0.643870114047556       0.188427660981663      -0.109275397867254     
   1.29283000816393        1.13842652266995       0.305153380026859     
  0.889170936946421       0.768243493275432      -0.299379230324087     
  0.511338394665366      -0.385749731530808       0.268591852180485     
 -0.467663429321753       0.326236245566536      -0.322531813981617     
  -1.29957465336276       0.130170356151603      -7.612109574248856E-002
 -0.169200284103124      -0.306673445377694      -0.973372687299390     
  0.486234230276506       0.350758555672670      -8.134070813296803E-003
 -0.218712071163410       0.305284075549969       0.920724598596823     
  0.254493349884712       0.387927213793350       0.225560666019514     
 -0.372008959183798       0.455021631189516      -0.393253413217532     
  1.351524805674387E-002  0.368371573626554      -0.112687100438291     
 -0.258190011768395       0.280506211716063      -0.112919074035565     
  0.272304391619420       0.359518268937057      -0.256255408280906     
 -0.294706159606208      -0.339490046284938       0.311055733590397     
 -0.361293978391927      -0.502702537718758       0.310907512955248     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.9683205475886        24.4786907579345        59.9171670650214     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.89855326050410       -2.62485628410254        7.11101694426759     
**************************************************
     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
--------------------------------------------------
  2.486512045256352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01220058078380       6.368390733672302E-002 -6.330650222176083E-002
  4.972679546948583E-002   7.95216185369360       8.380949221894120E-002
 -4.041999149829502E-002 -4.402433245137884E-002   7.78001986616922     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52070280812524        7.71986341840653        6.59771879326777     
   3.55777185463178        7.61787003126774        6.68608453316125     
   7.60924091963057        3.69459400751223        6.60314458059221     
   7.29071791376558        7.33780122998211        2.71241040931732     
   3.39838488291985        3.64000740666916        6.65582016785370     
   3.32297061246997        7.42767669263983        2.70262981450607     
   7.14694636488050        3.39879630268513        2.79933154490920     
   3.21941466314571        3.37466670531523        2.63038096684903     
   1.31387800081637        1.54540503107610       0.798488589587858     
   5.43505655029577        1.51568435818179       0.739572438904076     
   1.35124644029660        5.50036559378603       0.914858364897127     
   5.24902037472055        5.45211006681188       0.847029518097694     
   1.30651040366319        1.51095445796050        4.64252242243582     
   5.37752886456107        1.58002762361171        4.68502366997603     
   1.36840600766359        5.53518436857523        4.71290077877600     
   5.33988297809847        5.41406308825519        4.74236434962650     
   1.50684067450608        1.20136491453401        6.56437163787761     
   1.23954547300854        7.40603418730942        1.22894482130433     
   7.25134598808931        1.88660771355349       0.420682732511537     
   4.98208207671632        1.61391121890564        6.62073850524601     
   5.65725676691894        7.29707372218184       0.351480350690879     
   3.41789206611920        1.33979938357125       0.933407451505721     
   1.04526037302235        5.74056765661771        6.88278789347151     
   1.64673603759628        3.61615131691152       0.569821435048706     
   7.35000894408598        5.24482107345207        1.21924179921172     
   5.40062832803247        4.73912171128012        6.61048141746166     
   4.93330024376314        3.54010427900193        1.14983427688538     
   3.28208805911363        5.84103161788334       0.517569974264866     
   1.15306326271435        1.81451205329435        2.77288496441562     
   1.27756159053534        7.41941187557001        4.42309071105159     
   7.32230679669244        1.85840375177256        5.04006981919671     
   5.69060930029526        1.14569511853477        2.66930475389985     
   5.85674319605481        7.30090284509317        4.89561544421374     
   3.42967597247101        1.20884166716928        4.32541369530635     
   1.81609358206695        5.19228533617070        2.74006703302278     
   1.62880097999291        3.48446893959070        5.06897601861521     
   7.44906663084745        5.12752755431415        4.50439592513144     
   5.15507151527634        5.82640340750917        2.82610508956507     
   5.14798062366295        3.56660755218396        4.19872896005988     
   3.41247745903649        5.90045010362981        4.98486277728117     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.591335245364     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.965792100888903E-002 -0.210243221076727       0.107012259590948     
 -0.578318263574873       0.139856021150331      -0.522739415263933     
 -0.108179443301765      -6.339123131402769E-003  0.273968069245682     
 -6.721804452912676E-002 -0.674616827150748       0.415324735580240     
 -0.328411954370539      -0.759650085898753       0.110819990420748     
 -0.246544505333029       1.378215203130303E-002  0.789030831423666     
  0.140374481469515       0.344415581066439      -0.515961026057108     
 -3.731405462471347E-002 -0.625219807773070        1.07336861376730     
  0.386251562581437      -0.271605054965840      -0.289938959864381     
  -1.69209221905317       5.047917193076301E-002  1.892812913872721E-002
  0.382009574968021       0.188917184644158       0.169635963359532     
   1.01063424465368      -0.232984909177951      -0.464908038094737     
   1.11633792317856      -0.237743148062882       0.647723326930132     
 -0.649361103962781      -0.986115191239664      -0.454748385015650     
   1.01600071015338      -0.999650120013571       0.487408470129804     
  0.524866733771767       0.616553983586511      -0.732979539515034     
  3.544691526086852E-002 -0.330404795414771       0.100534519220638     
 -0.822089605375781       0.312316983989606       0.114926248814957     
   1.08744782278038      -0.236412591678360       0.185655955976717     
 -2.535136981304109E-002  0.333184362671940      -0.476009150048367     
  0.126506581247521       0.289335718020797       0.399158618219699     
  8.586995556723663E-002 -0.495203560754610       0.470761733146681     
 -0.808843897072658       0.117992164376836       -1.43357059314727     
 -0.187939302352450      -0.288537637344708      -0.254094262746912     
  0.556233990483931      -6.040373439043566E-002 -0.201119321305282     
  0.898855479533474        1.05879543899434       0.130906265884269     
  0.849985187245058       0.589354396433070      -0.251414340669160     
  0.501856831105143      -0.338064313014013       0.242048549642149     
 -0.616410651673695       0.305341342731860       2.846040691800160E-002
  -1.19559058564239       0.652770932099507      -0.132394977437667     
 -0.227480989797689      -0.223707595881993      -0.670774289638726     
  0.347646464909294       0.468067488528682      -3.519941822576980E-003
  1.298328593888281E-003  0.472695088776229       0.949198706909299     
  7.651670494951109E-002  0.305221606035226       0.240005746788181     
 -0.385793763626075       0.507010912120137      -4.131347667927914E-003
  4.449511254330598E-003  0.686886955615204      -0.272109596620450     
 -0.303089452440449       0.209975993706427      -0.244484140555125     
  6.101999398944997E-002  0.291836098085830      -0.555175105962167     
 -0.377268037735746      -0.281932835648451       0.271232020763176     
 -0.435653623425663      -0.657905321286385       0.242701007795394     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.3595530114466        26.7753874253301        54.2289312589124     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.78248133435690       -2.40824496756501        5.80641291278149     
**************************************************
     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
--------------------------------------------------
  2.486512045256352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81855690565472       0.118544057083997       0.303928371773161     
  5.032590418266677E-002   7.94763552710592      -3.783773975853153E-002
 -4.244254197009789E-002 -4.622723826778038E-002   8.16931937534654     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23952546323348        7.76775998043939        7.19940247521095     
   3.43618746737257        7.57132177705490        7.15431810202982     
   7.19966490447167        3.59170650427736        7.41323003377576     
   6.96906106426619        7.50715124739867        3.24455970966062     
   3.20144168902430        3.66874101125402        7.10241942511606     
   2.89669285383010        7.33225743996791        3.12499529662734     
   6.83213263900694        3.52276688149891        3.10707810207100     
   3.04745410750158        3.26602620463025        3.08152440564599     
   1.29359495838613        1.46953161486553       0.992453851002506     
   5.07397681903674        1.49681808042282        1.10540460695421     
   1.17276133886587        5.48714888196215       0.954596712963281     
   5.05984755265454        5.44663302706399        1.13883985015852     
   1.27606661134754        1.48965370181173        5.03135369438982     
   5.19494997233028        1.49337617403774        5.23425364775779     
   1.22842441487914        5.48302940082336        5.10452798855022     
   5.13393514923432        5.43705709993438        5.20125769770965     
   1.50068333834840        1.02064527771021        7.21441976652394     
  0.864126445649354        7.47167552040043        1.43715987487209     
   6.89710275279677        1.78032470380037       0.696437244688236     
   4.69358257027090        1.66718885895964        6.99672105431866     
   5.47531427517966        7.55941045048190       0.737219146448026     
   3.20937108327703        1.13283113468758        1.62083638740976     
  0.860799742596360        5.57861115554602        7.13218185396745     
   1.31196671320431        3.39201444594988       0.573853383715633     
   7.14610050535805        5.19189895654890        1.39629959232151     
   5.23623668900080        4.95803201301932        7.29239247401823     
   4.63139435553833        3.35721185466840        1.41551477262240     
   3.08956983079605        5.80029578328039       0.739565956567105     
  0.974471087768994        1.95571077032293        3.04117327763868     
  0.864065602369725        7.43269545318187        4.83360870699368     
   7.14418154142136        1.79053693530825        5.73289654194904     
   5.63721952853821        1.26158657630249        3.28249020428592     
   5.47053866775775        7.43441419053193        5.57001665753908     
   3.14084522316924        1.22581351659661        4.75434537309573     
   1.54960457687884        5.17572269874592        3.07085854052025     
   1.47883077400453        3.57680067464066        5.43836976691577     
   7.04005891350942        5.12293641583776        4.89409890493194     
   5.01157383290728        5.80793504756075        3.04918029129109     
   4.76641375203627        3.63853658202443        4.75888535060911     
   3.19969721075683        5.86688335375020        5.46531313225618     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.550970890297     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.173245473936280      -0.515798795691420        1.15562812702845     
  1.303723201908651E-002 -0.744534859176266       0.226138039116629     
  0.249540397658383       0.482167467391142      -0.579019454065335     
  0.294169401239742       -2.24350545826487       0.114299188845796     
 -0.113122142820337       4.826944646712877E-002  0.287976099968382     
  0.702118112503841      -0.792348136359280      -0.411741067719913     
  0.585244467713053       0.222588675735529       0.610872521353163     
 -0.521761168114599       0.453120183940919       0.358159480919178     
  -1.22007412089902      -5.220825340294222E-002  0.152023142716789     
 -0.211808501511075      -0.690987748402819       0.158414712632622     
  0.468790697739554      -0.321788440726172       0.133503651167141     
  0.508363842472559       0.768638419066138      -0.605814331772161     
  -1.24344154745832       0.547262000853338       0.758296155223804     
 -0.489921778830326       0.410790165702052       -1.24729765854452     
 -0.820678668244436      -0.733970945264963      -0.226020219642719     
  0.420020008205183        1.19576399129160      -0.188796257157082     
  4.566849689161153E-002  0.300640951448664      -0.223856177649195     
  0.940538303756064       0.353485824173781      -0.517871876690592     
  0.772406772055935       0.536458307655289       0.357559621431203     
 -0.344421853255018       0.671442455653298        1.22807952341596     
 -0.432224313279210      -0.350549974262015      -0.256434299400596     
  0.402245730831878      -9.194278351275703E-003 -0.521841261217158     
 -1.123445444109681E-003  0.594864165680912      -0.477985018040658     
  0.984228613635385       2.395164468250415E-002  0.248411631811768     
  -1.11814374656452      -0.142115466313839       0.340377538920898     
 -0.125011917572609       0.292884663546389       0.511277031419260     
  0.918737674551082       0.663390301636698      -0.317148654664276     
  6.977006520476726E-002 -1.343923635363728E-002 -5.317631390879225E-002
 -0.327759754819794      -0.475817803151702      -0.439853877482454     
  0.548124878682636      -0.518909267244685      -0.623859252829919     
  0.249305215699968       0.214180799304308      -0.266544500849761     
  -1.05557024039033        1.70769087094399       0.573543461961692     
 -7.189612067291606E-002 -0.463023098121790      -0.284570536559355     
  0.149987059642062      -6.939500805623322E-002 -8.545281712102860E-002
  0.123628908698983       0.389650569250716      -0.252332962435436     
  0.386349495030098      -0.669380903983107       4.973799701725672E-002
 -4.513067409271728E-002  0.306818043738844       0.353653879938462     
 -0.597259469434790       0.249889842511428      -0.104161413270554     
  2.218855140404375E-002  -1.46593826560003       0.136953066822260     
  0.146757999928307      -0.144337421739307      -0.108280300282246     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.9932820318105        9.24177004377845       -14.2127199300333     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.84576785471105        1.75332669980781       -18.6979813135997     
**************************************************
     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
--------------------------------------------------
  2.486512045256352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81459073943515       0.116600981241831       0.298003436328137     
  5.027200148158521E-002   7.93843550122639      -3.863770957222636E-002
 -4.242939013360538E-002 -4.621291365264883E-002   8.16678791639722     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23740844289509        7.75037075730193        7.18992386245804     
   3.43679806398311        7.56717032147485        7.14644441808287     
   7.20833896574587        3.58400806747951        7.40170671880204     
   6.95206752608929        7.50141142802463        3.24288266464992     
   3.19860086106979        3.67021367489910        7.11070710518973     
   2.88508476368049        7.31396542175037        3.11787758248321     
   6.82986683858520        3.51654637931597        3.10153170770274     
   3.04785429421204        3.26778590595541        3.07167076801751     
   1.27010642435010        1.47338736675636       0.989242925559050     
   5.07634738314420        1.46344636337086        1.09784108139982     
   1.16100615042511        5.47728174026574       0.962276543696356     
   5.07401803332954        5.45580051218309        1.13967105598736     
   1.25316482947197        1.48596928683827        5.04754296321197     
   5.19807289856451        1.49332427440975        5.23391726102047     
   1.22431572403741        5.49488571020702        5.09246128751266     
   5.09782563708957        5.43336118376136        5.21715118624679     
   1.50737131736560        1.00912130595885        7.21089130967130     
  0.872670381632828        7.44998796939578        1.42623282852893     
   6.90042320886602        1.77248558953205       0.676614266363357     
   4.67442518203551        1.68039212804848        7.01310632630616     
   5.45920639739856        7.52832558180909       0.709917022932908     
   3.18382538079912        1.13551101284105        1.60581469734472     
  0.878689564305213        5.53776938875868        7.15105201040854     
   1.28930933966739        3.35634631014150       0.581056145090374     
   7.12177187293827        5.14444654956870        1.35368619522638     
   5.25438669133375        4.94650880202864        7.27754955360752     
   4.61183476716034        3.37170826366595        1.40161877304466     
   3.08116403164423        5.78164638287642       0.741905954630483     
  0.952998064235251        1.97179449270864        3.03821396064242     
  0.873115255855911        7.43532765216155        4.84488590251524     
   7.11287726269998        1.78097231348497        5.72992859021035     
   5.64141744157524        1.26395602215214        3.29031824278709     
   5.44254765748200        7.42840796976786        5.54548244061748     
   3.15254715758966        1.19781921937604        4.76100519340473     
   1.52637264270361        5.19523208332430        3.06445709583389     
   1.51371943680451        3.56238110859516        5.48542586921574     
   7.05823651274270        5.10845429302029        4.87483804685963     
   5.01455885950506        5.78604620406060        3.08560881550976     
   4.73933530385063        3.58309056141322        4.74126180194049     
   3.17872442003157        5.84609687789322        5.51064637696325     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.531085903785     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.144822992107871      -0.582956320861302        1.16619417485174     
 -0.154067661428314      -0.623741532999146       0.333710961921790     
  0.123388293265709       0.548579209812640      -0.580857109601291     
  0.540775678931892       -2.36009137532093       0.136601441241598     
 -4.969609077982809E-002 -2.601602140163935E-002  0.493018838064312     
  0.747008304316928      -0.521067041806631      -0.448196613130450     
  0.435853006067288       0.253163241609262       0.562278335886407     
 -0.607045324701914       0.276268991908136       0.351512696611743     
  -1.09403075439375      -0.349650649956826       0.201094213824566     
 -0.502707716007767       0.124097198006537       0.185962089329945     
  0.526819666564399      -0.412072971831905      -1.825654113166784E-003
  0.227654291760165       0.434379823928526      -0.606109081797009     
 -0.540835535099624       0.668773801250760       0.553043367265627     
 -0.977213743406756       0.536508592428431      -0.944485683728871     
 -0.808252672784018       -1.25690957782716       0.117571281180271     
  0.907469992043944       0.573083594537084      -0.502652053639441     
 -0.183981744958988       0.306913502759830      -0.160328946807603     
  0.644361362084988       0.525347624292622      -0.368753272997231     
  0.650398398747394       0.253887192807042       0.475088478521001     
 -0.119149693273447       0.459323109349231       0.858749958975662     
 -0.305832537230874      -0.296591582538852      -8.304379640891521E-002
  0.620680407781974      -0.110047598880931      -0.423737542700367     
 -0.129023241346599       0.842266762432450      -0.510051908071100     
   1.05241564376506       0.322008357333739       0.292777558359980     
 -0.978133028684772       8.793627854763102E-002  0.513588832247909     
 -0.186460734849677       0.437697500010183       0.411528831107686     
   1.05413235613850       0.179087195552758      -0.283622061793321     
  0.212668430430008       5.020939683414466E-003  5.272429767370769E-002
 -0.250130339288235      -0.576810417166694      -0.367099998892472     
  0.378222123745479      -0.551417305532659      -0.704307976617294     
  0.389693116429614       0.157989186157138      -0.235256838962498     
  -1.09747249676092        1.65823214955732       0.354189344864300     
  0.110217140167861      -0.481618001243123      -0.136289069445920     
 -0.168295952253375      -5.222518228778794E-002 -0.152232217594392     
  0.236009986903521       0.260214307587001      -0.320228259214571     
 -9.669920533881252E-003 -0.576611954848037      -0.432656593896010     
 -0.269703576804526       0.446801647312832       0.568517168782354     
 -0.614394191244214       0.361039154120704      -0.378398411753203     
  0.269936129306540      -0.745497312358732       0.379625013677729     
  8.287696127885656E-002 -0.177923597753160      -0.393189679991517     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.8967819880144        12.5547711640370       -11.5861518772277     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.72244445328383        1.95533887617120       -17.1096332712100     
**************************************************
     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
--------------------------------------------------
  2.513949449204372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99927334456817       5.567284824725797E-002  0.369500600955382     
  5.015794039024793E-002   7.98031630100476       3.466729175758662E-002
 -4.190132991649365E-002 -4.563776512779762E-002   8.06514714852644     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47889913013282        7.89774158336876        6.66617619759669     
   2.53369194730818        7.71680065716535        6.35364115934629     
   6.48106432538505        3.76921699750563        6.63948876171525     
   6.27031303890971        7.51528302796754        2.65503951075750     
   2.33171117014311        3.92192622547531        6.31110993950111     
   2.22283557192665        7.67737343038808        2.39092595715590     
   6.12881023185735        3.54966772707597        2.57850001683119     
   2.13286641751455        3.52455041247767        2.28317090852942     
  0.294182319889001        1.73083161125333       0.247680913677241     
   4.35867441769186        1.75525135959176       0.408481679418336     
  0.400313019726545        5.79557385995933       0.256056457549804     
   4.48244020385723        5.75117839603287       0.505296272080153     
  0.314549625601961        1.70627921964177        4.32442527544516     
   4.36427966317995        1.64288047268741        4.42123105899578     
  0.374398634460685        5.71258269270458        4.24929387110721     
   4.39763424440607        5.61850035390388        4.41650060969158     
  0.483752396865118        1.15658725203266        6.35744954231768     
  0.146456291142904        7.65578095500954       0.566567587668706     
   6.22012749675780        2.06528334673788        8.26897937293464     
   3.78271109821242        2.20786514745104        6.27712916858251     
   4.54625738355801        7.72686011235334        8.28432770606327     
   2.37533619506442        1.56046311831934       0.744174143326784     
  2.174312616619655E-002   5.98529322785463        6.17589092272447     
  0.603205812916496        3.88338122229900        8.01129665097239     
   6.40709144709388        5.44733244279441       0.905491652925860     
   4.64029184203330        5.56154307909132        6.37849944330715     
   4.10624564206555        3.74509115469141       0.809743464814203     
   2.37354875758813        6.03486609180062        8.04487648691572     
  5.540707056585759E-002   2.14874357112526        2.11526445649980     
   7.93603601515336        7.82687070299043        4.34115694789677     
   6.44389913655519        1.87048140663288        5.15392567529220     
   4.73005396603230        1.40265061748286        2.46444907651508     
   4.68005943903451        7.73199599074599        4.93301127478396     
   2.16079145540855        1.53329859549867        4.08218709199080     
  0.837393259656405        5.64407945650782        2.27732787892551     
  0.491891422350617        3.69245101371606        4.62972919833997     
   6.51345691803578        5.39252881698741        4.07802172898924     
   4.08555313664943        5.98706314293777        2.48126421056646     
   4.11868165138024        3.57361504553810        3.94128467708807     
   2.23238367944779        6.03889977884371        4.66183323499417     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.302948671080     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.120328211408310      -0.693075748668125      -0.313248266172688     
  0.103006296250852       0.346947033013203       0.643483819881440     
 -0.159538016762016        1.01724731589828      -0.283132104336775     
  0.241053523743706      -0.313014058041909      -0.445220825143450     
  0.294372817026922       0.329627003757227       0.209162074111380     
  0.133518625891863      -0.460537307473965      -0.451700595807107     
 -0.327206344871610       0.613127605397282      -0.928364516611913     
  0.843795778484790       0.479765142447983       5.263036220584950E-002
  0.590533671703185      -0.300663597872126      -0.665918700681015     
  -1.08912772342145       0.500658341688926       0.171013986075645     
  0.122560549517015      -0.152914855532822      -0.115288562952926     
  -1.24749618047316      -0.153906877889799      -0.787021344770689     
 -0.719537739796793      -0.261554664489892       0.314791592358917     
 -0.654027127096616        1.03409173118499       0.415507527750140     
 -0.684636127075615       0.289334324565725      -0.159465364576446     
 -0.148929288883487       0.528662821953778       0.241127121117812     
  0.608260017851195       0.879983160285081       0.862747259790493     
 -0.471548012979415       0.446982425740906       0.433188088516478     
  0.726061665578436      -0.235833540961807      -0.196337607770812     
  0.721347061492539       -1.18569571059226       0.449321678290261     
  0.426558424515446       0.183321793562007      -0.330659299420578     
 -0.293186185484598      -0.129092468454335      -0.139729462900976     
 -0.288318658217714      -0.331180406104125       0.464103483766541     
  8.418123895396067E-002  -1.17861188364815      -0.372529600764014     
 -0.118884909795996       0.295736271963689      -0.160395294453019     
 -8.234066842454998E-004  -1.29420353362295       0.242972687337026     
  0.105732082798654      -0.149010254779143      -0.346191800981486     
  0.112986651880897      -0.269128529838448      -4.825047415615445E-002
  2.655279941690160E-002 -0.294431081570023       0.599111501466580     
  0.657508207336501      -0.398989162013304      -0.357164206022983     
 -0.653270833467334       0.979706395943334      -0.593987865669320     
  0.159514067686257      -0.315643073736770        1.14160307695830     
 -0.367735410810918       0.249800499586145      -0.755527083835050     
  0.623182597716492      -0.670173651102543      -0.850463767737203     
  8.577338904908244E-002 -0.447567306843409       0.502217240684936     
  0.481536957428101      -0.222853548821778       0.133759077961354     
 -0.714949422505259       0.301536763704228       0.303635216723952     
  0.240861496081528       0.732698348956318       0.676699448111808     
 -9.277848551964765E-002  0.480072908893583       0.411334811329298     
  0.744556467528658      -0.239738118696908       1.187422806953512E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.6889669592559       -25.3275449282011       -33.7348796444184     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.49895694738952       -5.90103451851892       -27.1216332858283     
**************************************************
     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
--------------------------------------------------
  2.513949449204372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00456375952053       5.426613422270168E-002  0.353786568823414     
  5.014156115946694E-002   7.98685136816333       4.583079741630922E-002
 -4.190880043891692E-002 -4.564590181342111E-002   8.06658507096836     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48980133805587        7.90046172779702        6.66853828533740     
   2.53537344628686        7.72743650714609        6.36713552909155     
   6.46986610846858        3.77587293258551        6.63504450626962     
   6.27579040879181        7.52576643787761        2.64829626337018     
   2.33009667275714        3.92520621303278        6.32634286002334     
   2.22108205746059        7.69265157740472        2.39881718857379     
   6.13511656588601        3.55441296143400        2.56726971729685     
   2.14020835756487        3.51605754717054        2.27076264479414     
  0.291201939723983        1.73466803279515       0.262680706029931     
   4.35233539021515        1.77286834847276       0.382080470607169     
  0.408958025235411        5.81028797605449       0.263680353611371     
   4.48527725675132        5.76119882295891       0.503813133684448     
  0.313236319655308        1.70213598061015        4.33801219455018     
   4.35775924949731        1.64607634025706        4.40711481577899     
  0.355323271922193        5.73089812080287        4.25223147682435     
   4.39003359243059        5.61221894861299        4.42065506901989     
  0.508151042152308        1.18496400067042        6.37310911159306     
  0.193767558178991        7.70160025349676       0.558465049360748     
   6.22669695909650        2.11249587341294        8.25108701254019     
   3.77783769004797        2.22903688427586        6.26761375098056     
   4.54479955359501        7.73784203702460        8.29202701092736     
   2.37824531915813        1.51743503297203       0.708781660585578     
  1.935794193638939E-002   6.01959460443349        6.15183370896444     
  0.609432501502688        3.87645823800782        8.01310066994667     
   6.44429254088100        5.46149964548799       0.873000199445797     
   4.66317787963353        5.57052295220915        6.39182070073804     
   4.12082573447480        3.71797934253882       0.835312446875244     
   2.37577987612521        6.01345030072882        8.07103257493579     
  5.904491473510003E-002   2.12714974333480        2.09284484789033     
   7.96428375814308        7.81368478029936        4.32735606103880     
   6.47226191621125        1.93440564733273        5.14620473781599     
   4.75397605250544        1.38872436692386        2.44739413729748     
   4.70856081112241        7.74628477177663        4.88779135737606     
   2.17261254876508        1.52918027665345        4.04130973857415     
  0.852764296543405        5.62451934941317        2.31573751226703     
  0.490713362001143        3.69045467003064        4.68485059032964     
   6.51262883305702        5.38660130157722        4.05257408377475     
   4.08055784278211        6.00035807311991        2.51220865441556     
   4.11786074747430        3.56828803544427        3.92699522886119     
   2.24249997898675        6.04896520864396        4.69436702647200     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.386822865490     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.164974494694357      -0.471417383806708      -0.374238253366528     
  7.350128868082184E-002  0.313768526369819       0.722384480500351     
  1.299410370212341E-002   1.19186337274209      -0.291581955482179     
  8.875383763214242E-002 -0.347725344189396      -0.447248363700516     
  0.124487973651861       0.431732136075054       0.138752308067747     
  0.243511045240834      -0.580234746297063      -0.465351770471169     
 -0.333939885978087       0.503250868183033      -0.955359530000774     
  0.823237270918639       0.527652271210395       0.133908548362796     
  0.705716322910683      -0.226594201789467       -1.22864900377658     
 -0.873617042369102       0.226482986745717       0.323545184762029     
  0.203711232086987      -0.315916705707684      -8.821130840083320E-002
  -1.15049414497351      -0.192934555012437      -0.611036014635794     
 -0.304694989937895      -1.032752493419883E-002  0.266322462673565     
 -0.510739929728488        1.04214966203698       0.259808699858276     
 -0.177566037944388      -1.172598772938805E-004 -1.524122740433560E-002
 -0.116068954887434       0.650686211704864       0.255299437346074     
  0.439277915332261       0.660686784207323       0.781505957537997     
 -0.663608968360882      -7.793344173595447E-003  0.534596686557555     
  0.565113014714916      -0.578674400213352      -7.755577624906426E-002
  0.858124819680429       -1.38106607211942       0.403482625289227     
  0.547415094574286       0.262652504655345      -0.455107263499001     
 -0.185356104750120       0.168789258318718      -2.899310589446118E-002
 -0.313096881574033      -0.325705890607958       0.534159509351226     
  6.543476476076310E-002  -1.03302924740627      -0.236598959020286     
 -0.264371278716952       0.375742131427072       2.981665739096953E-003
 -8.485069232014023E-002  -1.18987213986762       4.363170832297153E-002
  1.503786106405274E-002  0.135145834415781      -0.400922057468897     
 -2.903261479594287E-003 -0.152121016705754      -0.189977493715872     
 -5.053489706997673E-002 -0.155391979607644       0.941627844933988     
  0.453961495015235      -0.247318371896358      -0.286532655961579     
 -0.895339550336276       0.339405942952052      -0.666389955955220     
  0.108023062968219      -0.169371337946273        1.19824636534329     
 -0.310847585822560       0.246869571236115      -0.399536892873129     
  0.379862156231185      -0.623726098989617      -0.674294696043886     
 -1.759152368164704E-002 -0.332437343910581       0.442626050791926     
  0.515017102975314       5.342536748298552E-002 -0.169927393070355     
 -0.724625207844358       0.393954238785756       0.375036175424313     
  0.355945489246036       0.620059941551246       0.339293126611109     
 -6.631595597235178E-002  0.478700215756672       0.391314963531200     
  0.612247524879804      -0.286727141828223      -3.781773166917198E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.8619678864061       -25.8013293861450       -27.2389677085997     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.94033499474523       -5.90115265257918       -24.2141208252023     
**************************************************
     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
--------------------------------------------------
  2.513949449204372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00865582385492       5.315973055768024E-002  0.334320896182524     
  5.011195230286892E-002   7.99200269394943       5.786674512650784E-002
 -4.191213526559584E-002 -4.564953401410417E-002   8.06722695674890     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49966971411657        7.90200924985950        6.66743170938105     
   2.53696921991325        7.73653988353901        6.38198723134689     
   6.45842520126570        3.78408044206052        6.62771112428946     
   6.28088088462479        7.53422080844221        2.63848482344157     
   2.32817755743438        3.92852955257105        6.34146075783297     
   2.21923589454254        7.70637347691895        2.40612494247029     
   6.13931176716341        3.56060440854010        2.55084643793870     
   2.14861090000800        3.50804873376070        2.25739978018852     
  0.292816500750053        1.73749425717418       0.273682255006754     
   4.34257782216504        1.79185042013913       0.356256840504270     
  0.417426297028785        5.82254792245368       0.270079788478658     
   4.48158216592393        5.76859878458860       0.500136049939439     
  0.309916787051069        1.69849423044236        4.35202151796350     
   4.34887009012105        1.65304166258473        4.39173714518042     
  0.334176277243695        5.74804821590884        4.25530925879997     
   4.38142652759755        5.60819714627675        4.42468347927163     
  0.541754531652463        1.22578009961539        6.40070754752361     
  0.227936991042723        7.74409742191798       0.558348998624777     
   6.23425754393811        2.14928375374261        8.22840391231641     
   3.78696541707168        2.23082649180922        6.25989626448452     
   4.55138822909770        7.75339489749217        8.28851574242353     
   2.38438438078924        1.47788363218310       0.675266359075035     
  1.111603867643465E-002   6.04838606171459        6.13519363828908     
  0.616652621291981        3.85154194437854        8.00897899658566     
   6.47472702542184        5.47874125352659       0.836812388720729     
   4.68374353561829        5.56189468591176        6.40556981826118     
   4.13685735516625        3.69115122588041       0.852431037706039     
   2.37379434917679        5.98889037549620        8.09274646975096     
  6.012501973046533E-002   2.10061962743867        2.08341808345985     
   7.99679777690181        7.79963214360604        4.30349747872408     
   6.48701555895341        2.00158624114621        5.12692343839590     
   4.77743012231585        1.37251157789404        2.45208963591633     
   4.73135355025097        7.76302398322585        4.83226943175602     
   2.18782768000206        1.51451055007041        3.98736073906623     
  0.868092826801526        5.60298680423307        2.36237284042092     
  0.494833472185073        3.68868170941590        4.73648522052233     
   6.49900199192730        5.38440928004562        4.03108548444892     
   4.07980044648660        6.02315243223450        2.54610862445540     
   4.11473452496184        3.56624591124496        3.91682843216754     
   2.26049344183349        6.05102639372746        4.72992796433979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.481867125767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.239549901041158      -0.253177037160467      -0.370909315477203     
  6.338116052429610E-002  0.346954742629558       0.771668332123686     
  0.204893102911379        1.32889968073533      -0.275181041144420     
 -4.975314149576958E-002 -0.318252821244996      -0.459524083633461     
  3.337019101933821E-002  0.392619733774963       6.979661790974769E-002
  0.305582532169589      -0.687545709953558      -0.469731844239178     
 -0.287937125607252       0.317946949579637      -0.935290504330515     
  0.727351750457495       0.543745283211296       0.218288668971709     
  0.761763191417020      -7.632975143321184E-002  -1.60648286863541     
 -0.556102809075443      -0.143549989201604       0.422151812986528     
  0.220668281698731      -0.517634575294584      -4.161500043776482E-002
 -0.961311579309258      -0.173535788703490      -0.440721446938896     
  8.675387380091079E-002  0.229065776880622       0.153307470926404     
 -0.358593832883473       0.976644418179387       0.188907541397885     
  0.299763669455784      -0.283054313107563       0.170473073686123     
 -7.583718048697193E-002  0.751785344040094       0.307496852689214     
  0.240643206705882       0.373857008736759       0.438558026263221     
 -0.795138884147750      -0.396244118465650       0.572132901994516     
  0.348844477581973      -0.872192963949671       8.957102044720890E-002
  0.819059944546093       -1.40053434533428       0.339808945834190     
  0.592216070845294       0.332811000447093      -0.552872620187437     
 -5.451363438512414E-002  0.414609448092489       8.233875029604615E-002
 -0.322417430692063      -0.296150598807843       0.518103431194946     
  4.162191527802291E-002 -0.808998554234183      -5.797976214501638E-002
 -0.437250967019784       0.407299489367550       0.150839052167934     
 -0.204807480470967      -0.988033962819042      -0.162073091420964     
 -0.121533591131856       0.378984108339865      -0.382991194337471     
 -1.796424634668064E-002 -5.084561358880300E-002 -0.270190073769572     
 -0.116642148672743       2.599846397691151E-002   1.21994453940219     
  0.271433041925548      -0.123611306730866      -0.146591778097078     
 -0.913362104684871      -0.282460468083703      -0.743909134780946     
  4.690355653961698E-002  5.410940922244868E-002  0.981791490179952     
 -0.229423738368662       0.101038520850218       4.215699594264506E-002
  5.933156329285029E-002 -0.477036975757781      -0.368076765705711     
 -0.103735593786104      -0.270619020036716       0.327419349949168     
  0.526823888564729       0.308450251143929      -0.442081336210881     
 -0.604566965537598       0.460473986313963       0.439916739608194     
  0.422430009095470       0.447741886227216      -8.007637165260274E-002
 -5.935678275733824E-002  0.541069729948846       0.344176521310086     
  0.428347521221010      -0.316646177375236      -6.229810736530041E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.3995812045006       -27.7703002062051       -23.1996933480296     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.20470888425602       -5.81999129691306       -21.2390023959612     
**************************************************
     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
--------------------------------------------------
  2.513949449204372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82951821793311       1.099388386607850E-002 -0.199501296196477     
  5.032907214013732E-002   8.03451086941606       6.775219737274905E-002
 -4.111765811579386E-002 -4.478421156158206E-002   7.91430638995130     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26821164704119      -1.930231887752110E-002   5.93762987489563     
   2.47394410093497        7.91104211693177        6.18583595870075     
   6.30093323868918        3.90950211872069        5.82490894672035     
   6.14441800778585        7.64488906054855        2.10884637396314     
   2.38004968485196        3.91287022887433        6.15666178951628     
   2.06271473387845        7.61874520478544        2.24789604324221     
   6.13449553642972        3.70114408974971        2.11550320071641     
   2.23333152158917        3.63449610531513        2.28775104575110     
  0.299089189633102        1.81131537005560       0.215950212285772     
   4.24648649323972        1.83183785407401       0.203195031091119     
  0.338932305794208        5.72997681755896       0.164836003183753     
   4.26455495333786        5.93263100315161       0.253742593878376     
  0.348505071836179        1.85902492223981        4.19795754300589     
   4.18574595680522        1.75755528845345        4.05847892875504     
  0.281526398807695        5.82724361631064        4.21273637606705     
   4.21387304039621        5.85233657352981        4.16060585312998     
  0.609345072430647        1.38401810966195        6.07631511211170     
   7.84521555548100        7.82487872088042       0.380939739300678     
   6.22458907274557        2.28339228217500        7.69711687281432     
   3.89671821491402        2.04229481257385        6.12743426576259     
   4.61412180229363        7.92925707179485      -8.605982818304395E-003
   2.27868185865819        1.32065881734504       0.456859442109467     
   7.78913355071041        6.09571662881269        5.87761009575929     
  0.599281052482244        3.80083584128386        7.70093165433676     
   6.16307528818873        5.58928903598214       0.399619448628851     
   4.45543052334578        5.39558043006585        6.00940895687153     
   3.98533698215699        3.68843307422953       0.498929772672076     
   2.31811740363166        6.05653680811799        7.76056888354296     
  4.434169139964460E-002   2.19267026724088        2.43065629403865     
   7.83008350392856        7.67152086752094        3.63136429080102     
   6.36970492953733        2.06930380965409        4.37934282228075     
   4.62972964861331        1.50782457707270        2.13914753327056     
   4.60417309652188        7.89957131239084        4.43888593366931     
   2.08085645707897        1.39560594404517        3.67576340893591     
  0.612821421938067        5.49693832416658        2.14282232702838     
  0.578148390071694        3.81831996268784        4.55117905898867     
   6.15300687317654        5.49698538540677        3.69009579254407     
   3.92960474070032        6.06966982834362        2.21059994467904     
   4.02422440087989        3.73515394497614        3.78932482630863     
   2.18947332656069        6.08655102412355        4.43441342269282     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.617696514222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.472890776186153       0.305329795789298       0.839731082594061     
 -0.179011649716901       0.177223654946024       0.348043994791934     
 -6.749703312640813E-002 -0.175966167023419        1.37790596026870     
 -0.620484258989490      -0.131411124044187      -0.658952338945943     
  0.545121546167745       0.273209299483690       0.321549046177526     
 -3.708924318620261E-002  0.220412996194388      -0.758027876959981     
 -0.800760965712958       0.135190093219164      -0.945449991553693     
 -0.197888292095359       9.291919436918511E-002 -0.902157448321717     
  0.629004738466738      -6.597944286542611E-002  0.138594282470317     
  0.317698135001539      -0.422338701003150      -0.307715841005472     
 -0.363623145743148        1.14011471144208       0.386242920172808     
  0.192212002848870       -1.33323534282383       -1.07791375594106     
 -6.388287334148504E-002  -1.34383045752250        1.08444605304374     
  0.382654087978200       0.348102361104997       0.277168563756297     
  0.175275381593732       -1.04734793380483      -0.650365271511569     
 -0.164356659250779      -0.427322936428259      -0.807781002266799     
  0.112440926900967      -0.286455980925752      -3.821269090699311E-002
  0.141476006386603       1.439030105822585E-002 -0.121689536121393     
 -0.217297915704905      -0.721526768642680      -2.222583127471034E-002
 -0.147052421919648      -0.341743252193812      -0.805194934500440     
  0.147293675643419       0.104729017676707      -0.833999828706331     
 -0.597657666266820       0.647194698967973       0.182878310740597     
 -0.194976401660946      -7.981262872374255E-002  0.910410663831936     
  5.043290946809662E-002 -0.533754680701653       0.390495955573043     
 -0.310015041722259      -0.116634957333584       0.243598012241260     
 -0.223865307871887       0.525171645487528       0.619281606997545     
 -0.640186611778787       0.647010112964444       0.394601021864315     
  0.143084543241491       0.203200322216458      -6.579694648717330E-002
  5.432537393362163E-002  0.267583308664372       -2.51129584903141     
  0.374900064287425       0.526801061702560       0.481086550737305     
  -1.57985983982014      -3.750061264819059E-002  0.243074526897805     
 -3.696354555985484E-002  0.424355810198769       1.442881103164141E-004
 -0.578603235610546      -0.384284189547586       0.110671954139022     
   1.80956051393758       0.360656057307250       0.578831921923585     
  0.227957095556900      -0.286599347559394       0.751301434258631     
  0.195478477739673        1.24159844655006      -0.274459943117217     
  0.570481850052001       0.201361016334954       0.410032052874807     
 -2.691981207263360E-002  0.316938139097935       0.269832336789481     
 -0.199038805874721      -0.516266199173214       0.280512323730425     
  0.710218958391726       6.908494263439401E-002  0.162689900079890     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   49.5536817485599        8.03439503370213        28.5021892939839     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.52047401352814        3.57668983307136        24.4969349425051     
**************************************************
     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
--------------------------------------------------
  2.513949449204372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82699086328802       1.010196264970909E-002 -0.206759234508621     
  5.041116482669141E-002   8.04023939407985       5.884477495388440E-002
 -4.112039282150014E-002 -4.478719012708925E-002   7.91483276474393     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26018523922123      -1.680692388208759E-002   5.93600469480284     
   2.48031118056687        7.91234325106527        6.17117501260728     
   6.29913463963177        3.90571221730641        5.81804795243456     
   6.13120601982670        7.65865080474834        2.08559877429725     
   2.38867284432428        3.91443779530816        6.14190535860557     
   2.06274150267409        7.63063222332469        2.23608038683597     
   6.13704560409603        3.70167674377722        2.11681932050570     
   2.22401467399943        3.64370597222606        2.29224491596152     
  0.308310619429754        1.81815304124361       0.223950992960777     
   4.24059785654107        1.82994876692334       0.178275310922673     
  0.347853522327838        5.75253113485777       0.150590720353786     
   4.27573983134140        5.93967268352964       0.218439273539108     
  0.363458173570452        1.88508825804712        4.19691139781939     
   4.19157858193670        1.75318463587834        4.04968959604557     
  0.295518876149629        5.81459189338971        4.21249482321996     
   4.20155956570312        5.83726863031471        4.16236272904034     
  0.562217125134988        1.38877961451649        6.10313927693635     
   7.86712222056379        7.83830493510336       0.356849758575373     
   6.22365046035869        2.29231343548163        7.66188060063666     
   3.87244091202603        2.02312937318867        6.09861867828281     
   4.61225010592605        7.95642599317225      -1.922175278247088E-002
   2.25465782389269        1.32700897034623       0.479656944315102     
   7.82379238842553        6.09571339653395        5.85431801288654     
  0.599032887289740        3.79553799491236        7.73094874456905     
   6.17620386811599        5.60332973667295       0.400203556772967     
   4.45242626956324        5.37772163684290        6.02939522344264     
   3.96467914670808        3.71690584916230       0.467413216142792     
   2.32629842910284        6.07482512764446        7.74905622867146     
  5.128671435582646E-002   2.22145415478706        2.43822123737016     
   7.80995867453643        7.66417058790533        3.62080575730851     
   6.36169331365946        2.02220092104677        4.34340159305085     
   4.59949638061343        1.52394830769155        2.14654485646412     
   4.62210445133491        7.87287362148914        4.43673032565673     
   2.07896007635698        1.36554847259735        3.66412528882930     
  0.588196625383346        5.53174272223373        2.15102548961602     
  0.561319569751401        3.87705708405975        4.50809295294607     
   6.14004447228306        5.50459938637374        3.65816517623083     
   3.90893440872990        6.05940968428987        2.17039472616114     
   3.98033846588187        3.78378255119690        3.78227207355826     
   2.24791748981673        6.06361477435139        4.44609428273495     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.568410313972     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.790585800982741       0.315293143955192       0.691264960475942     
 -0.480022932024745       0.257555597024400       0.336321191285357     
  9.536269630023193E-002 -0.315423093348712        1.28673567857907     
 -0.396109335516371      -0.261504129876997      -0.368069468401996     
  0.322193752116127       0.326810171346462       0.561427166373525     
 -8.444359995472314E-002  8.915165671422027E-003 -0.793578543638342     
 -0.912022065814557       0.302809189630760       -1.09611325652435     
 -0.188262625764737       0.207077994197515       -1.26118867275429     
  0.453183525945049      -5.246942217994902E-002  5.600686317700246E-002
  0.184255156940937       0.132984730008690       4.770536468620400E-002
 -0.304318549972981       0.919762817159633       0.555457034021614     
  6.737274807637846E-002  -1.42958612216637      -0.761651441616711     
 -0.326062509948406       -1.70996026055842        1.40595118060015     
  0.247278191744244       0.319642579360802       0.312928385953204     
  3.594322454085077E-002 -0.319006013172357       -1.05904126639643     
  0.231338741410625      -0.221487456796654       -1.14270523118308     
  0.478913141929857      -0.210077070797519      -0.400445580759243     
 -6.896590052417816E-002  7.267321448366617E-003 -2.984492910493016E-002
 -0.160386605408302      -0.776034502381927       0.117846086166150     
 -0.105248543233543      -0.271738598239366      -0.801793254598704     
  0.134977505595894      -0.150824353374218      -0.870471048256958     
 -0.421556858831301       0.695346767791814       2.778242180766619E-003
 -0.343576174139569      -8.039199445872137E-002   1.08538407558120     
  0.166875362079784      -0.282417321728588       0.173360992275349     
 -0.448030931234311      -8.592430227016619E-002  7.579416393576169E-002
 -0.100433968154980       0.568791368401989       0.416150600509814     
 -0.519977381900396       0.206303598242017       0.308360027526489     
  0.120152447501971       0.186192343098397      -0.146840548657438     
  7.281633438108827E-002  0.187806709996563       -2.72038978578106     
  0.540647341993303       0.265830935121530       0.510347605344768     
  -1.57416738840487       0.455932950326937       0.420051158296300     
  5.783737468658886E-002  0.392933371339419      -0.198419627615491     
 -0.777334803973120      -0.256336098791288      -2.035115716101480E-002
   1.80411543099757       0.568787019139674       0.828590954456534     
  0.414810275279864      -0.399232386662468       0.633468916839602     
  0.277984775846388       0.730003248923613       4.652317792993777E-002
  0.476970898214000       0.124958523644277       0.655675506941235     
  0.106508254943877       0.395644586195262       0.502041558238674     
  8.767061242999659E-002 -0.968016872838139       0.503241107959645     
  2.481604089126858E-002  0.191936187116122       0.131462487310316     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   46.4494839502009        6.79850668391068        24.4709981476386     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.489362974139048        5.03672661166921        25.6286796687508     
**************************************************
     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
--------------------------------------------------
  2.540045816744324E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84795945014969       1.328420310538228E-003 -0.210910544423424     
  5.106568006944719E-002   8.08567540425245      -1.246257615468037E-002
 -4.123781858651169E-002 -4.491508700993813E-002   7.93743481760538     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28002000235639      -1.020148104203929E-003   5.99439106596814     
   2.49648149758170        7.92175932755528        6.10441446431709     
   6.32484355664129        3.87272922995507        5.87385064024792     
   6.07126461115458        7.73607902040394        1.97199093821070     
   2.46115591570368        3.95253711553442        6.10839629901083     
   2.06834208968192        7.69362075679846        2.13112059459986     
   6.14696115641150        3.74104449161958        2.10298994871791     
   2.17767282222530        3.71570761688150        2.26416201143810     
  0.360041596744306        1.85606993379465       0.252192873416914     
   4.22687736146669        1.89015923171164       5.312354699576390E-002
  0.398556015703172        5.93954348165779       0.137186857625119     
   4.32079455767184        5.85675433398378       9.296222321011854E-003
  0.394883741734420        1.87038564824508        4.25390391318860     
   4.24327252302022        1.72106868610121        4.04185386653916     
  0.363786197596170        5.85763414197695        4.13805679001625     
   4.24131799244810        5.75522225767822        4.07462062448593     
  0.496696002082767        1.45884578488003        6.17670447100538     
  0.101309119784411        7.95466845451792       0.502193491662357     
   6.19980132966411        2.12666058855427        7.56741464466960     
   3.73930540438545        1.91027997359306        5.89697434734876     
   4.60648842764891        7.99466827247962        7.62825736732471     
   2.20696524784230        1.52532817533674       0.593636616123158     
  1.902313987066523E-002   6.03924276861462        6.16530838320846     
  0.649409483419557        3.77324862892438        7.88155717200854     
   6.21211455832945        5.68889601058368       0.448775209829079     
   4.51243204786985        5.38672451738219        6.17516581256359     
   3.78826466012160        3.75782771905193       0.339267232259760     
   2.35138233647346        6.19888381925429        7.70968214786494     
  0.163382847099859        2.26222024679050        2.05386779606641     
  0.102747757352109        7.75717533369794        3.93069216359104     
   6.05497447822339        1.98416140106161        4.25883535167740     
   4.51574036574927        1.67771997147595        2.09493629754622     
   4.49166411793368        7.62525016502357        4.39082358945653     
   2.41910917937718        1.44722225498355        3.91444253225863     
  0.669400236386751        5.62270001092167        2.25739298128872     
  0.542235244662479        3.84836641128277        4.35453208008412     
   6.07496368804195        5.53076259030100        3.73477009992676     
   3.88359186181422        6.14805999541622        1.99910407954049     
   3.89272790152831        3.84143674215157        4.00919337369933     
   2.39638749092037        6.08178490957258        4.58150340639043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.225459583700     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.400027159398612      -0.317700013843712      -0.282392664532449     
 -0.362262350265330       0.447772182706158      -0.601080716788748     
  0.625114697840797       0.153949754785262       0.522782002997373     
 -0.166715427261762      -0.247424285008884       0.370664672031394     
 -0.769184523377396       7.471512146484548E-002  0.258124539510664     
  0.696621277407145       0.839324895156916       0.385796516865629     
 -0.281024210190027       7.264967053879301E-002 -0.626067046621736     
  0.422172126555123      -0.488817201913035       -1.06703342159069     
 -1.451533383099879E-002  0.327090376722942       -1.69812816198210     
 -0.306747501458543      -0.464638119502166       0.140602391323237     
 -0.302988593961170       -1.08933162608974       0.345452688448963     
 -0.705198114443449       0.278314737001272        2.21733195050494     
 -0.224903384809014       -1.32350266420697      -0.934285760653691     
  -1.03398590932726      -0.101631947190588      -0.192146698528804     
 -0.460949708256950      -0.221222004584838        1.45054145712984     
 -0.718849052878300       0.766591011017475       0.278916970584532     
  0.109340914953821      -5.505958711368384E-002   1.20828134752264     
 -0.431857204024246       0.275904854480391       0.384035283926447     
  0.252185709790319       0.227284349319901       0.201043496968629     
  0.848135781007709       0.445368456661306        2.00376119861209     
 -0.157025237040531      -2.761063740614081E-002  0.570609746892438     
  0.306857220095831      -0.312518386115168      -0.352740568612851     
 -0.544216739638704      -1.355468013589359E-003 -0.447981772283718     
 -0.264423294030150       2.521577660513562E-003 -0.342830768224037     
  8.024210004511108E-002 -0.346884296356915       0.183416647558422     
  0.457265804158911      -0.209476529465954       -1.21311039068333     
  0.696698250280467      -2.116954583247705E-003  0.117679737139882     
 -0.189646156978223      -0.256620343777450       0.267952720022606     
 -0.669886017069022      -9.759905446727049E-002   1.62353203158043     
 -0.207856484469581       0.678402910602490      -0.655392710790977     
   1.79061889949412       0.491606788988816       0.396201102273137     
  0.842812999260864      -0.299569968982605      -0.332443737913172     
  0.666103622916233        1.10176583904450      -0.134793278148145     
  -1.83976919623832      -0.325402297472744       -1.36325609201360     
  0.138038233699804       8.556054297553153E-002  -1.17055166172212     
 -0.145879332078207       0.681438243541744       0.241924629168021     
   1.06959449087684      -0.595543547115039      -0.492574422984599     
  0.536406699889198       6.739433428770325E-002  1.108382511832832E-002
  0.339864989872019       0.141579040212919      -0.765953832088408     
 -0.476306028399539      -0.397203219735759      -0.523867615750894     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.9637625624036       -14.9362706103592        9.07613548935158     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.29742483238263        2.54421125634184        20.1028762011956     
**************************************************
     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
--------------------------------------------------
  2.540045816744324E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94376615159606       9.602101839416921E-002 -1.440455766353563E-002
  5.168817099491653E-002   8.11942579916585      -9.184876765962514E-002
 -4.133428343950583E-002 -4.502015384957282E-002   7.95600232457840     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.46586335115782        8.14604212310769        6.12406588662669     
   2.51884835991062        7.99447646815916        6.06831066595320     
   6.56275530676264        3.91257219932956        6.21179136396498     
   6.06233306417890        7.85438353159150        2.03124326216384     
   2.45839563293293        4.06944051244365        6.14709023073975     
   2.18816893692273        7.94129914752012        2.03517828486377     
   6.15305463840183        3.80758688164946        2.15952444441229     
   2.15717019424761        3.73049228091383        2.11017293971767     
  0.391570459396468        1.89445813348411       0.265039442495795     
   4.38275727060932        1.83269828819928       0.236799467891230     
  0.274242088995942        5.87535599921421       0.263305265410071     
   4.32910171074444        5.91341614976366       0.233516596401246     
  0.287980675483911        1.83111055986426        4.14029611307617     
   4.26784016707332        1.93075693437395        4.12766345764645     
  0.322802528076476        5.87515222281041        4.24074170521131     
   4.37498507053446        5.97601634132447        4.15441900643470     
  0.593015691229191        1.23869732674681        6.00908916374413     
  9.798082690627423E-002   7.76485360086649       0.438214189201382     
   6.41586202281376        2.17257533770954        7.73121508295229     
   3.92660809902240        2.20024338930727        6.01449904035750     
   4.57368257103867        7.89920630082488        7.82209911081832     
   2.24427837862611        1.62444364509010       0.519728296711577     
   7.81590207842099        6.22852577624883        6.29081802564229     
  0.545704800975221        3.91827118628900        7.83256905963304     
   6.32658588532178        5.61415565441652       0.468612593961687     
   4.51204409903516        5.59413523901991        6.05730680342610     
   4.10011973960082        3.87157618926906       0.641109806590710     
   2.29277571292577        6.10373606434515        7.67028995216966     
  6.460462228293401E-002   2.27522903207136        2.17139490034569     
   7.82259775518556        7.84550902268805        3.77160134375070     
   6.28525861605977        2.00285647587687        4.58712985648729     
   4.72365338170412        1.68612970967789        2.17866733848239     
   4.56859494915598        8.06620468491636        4.30508767170323     
   2.31093483609346        1.56102256421443        3.66078813898886     
  0.879180987995811        5.68942922240925        2.15542206484721     
  0.690188358276735        3.83146872964971        4.66496797104408     
   6.27744705288310        5.70735039374617        3.72550373274624     
   4.07471615210040        6.34798104949821        2.25873469213584     
   4.13023514349657        3.73649504856471        3.51137563226368     
   2.28987373824416        6.15330327302633        4.55790541825138     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.220177864503     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.122788548371221      -9.363524741413802E-002 -0.839444773996394     
  0.344333752767495      -0.260269709223675      -4.669100293866801E-002
 -0.688944824043514        1.05268236163973      -0.525454749396388     
  0.951437666912727      -0.739598660767081        1.36831890113181     
  0.244334837062614       0.605252254111446       0.319202271196312     
 -0.258156545968026       -1.39787562476285       0.430417165589186     
 -0.976099823511702       0.624474908518750       3.160205276328939E-003
  0.977551987241821       0.218021957647802       0.389551316973100     
 -0.626911841237902      -0.803150742753143       -1.41970993186622     
 -0.638142951695940        1.01083635215156      -0.896228931472980     
   1.39044274811659       0.298069232340528      -0.946797033392043     
 -0.388851483145120      -0.417370355188827      -0.743162229577269     
  0.339595408748923      -0.948917256609432       0.163252007064285     
  0.615969206157460       -1.20196137084612      -0.326411529275040     
 -0.368123075312580       0.316164805283281      -0.796071990880885     
 -0.687117334526340      -0.216890059722781      -0.115087838866078     
 -5.571196970445091E-002  0.571203500194246        1.06013975852993     
 -0.212539490723557       0.904277851079428       0.618214872771846     
 -0.363021085125735      -0.532736697179855       0.467473136575955     
 -0.113166083863900      -0.283630589276864       0.555143545636053     
 -2.124993102347122E-002  0.204389472138971      -3.611848485060169E-002
  0.459141433508570      -0.114433023318269      -7.658594233490841E-002
  3.217514012607866E-003 -0.561202788146139      -0.454661332336205     
  0.323128196550829      -0.161276244199926      -6.671661522063488E-003
 -0.349538355620209       1.841905136352516E-002  0.498994047539520     
  0.533414678368313      -0.557061054054440      -0.120064447875251     
 -2.891080528585070E-002  0.373379924180095      -0.871163101578167     
  8.557714676436502E-002  0.131671319906814       0.666615080371719     
  0.158476254470913      -0.392643216251142       0.606396463509824     
  0.792461006955345       0.308131544496062      -3.558919496429777E-003
 -4.477191064287165E-002  0.977808422470033      -0.374465439476325     
  0.206558642559219      -0.641036098919289       0.418616883024206     
 -0.167103472023893       0.283183553057059       0.684808840208519     
 -0.333054941839657       0.304463198660406       0.472431544986181     
 -0.469195911611347      -0.199633110903645      -0.630923740258211     
 -0.857825288395771       0.716380905756283      -0.554360158214084     
  0.501591076053516      -0.640364886805395       0.294383338055744     
 -0.190671989760663       0.269618890262094      -0.556226618870524     
 -0.344393383701378       0.923512401108700        1.38912724676634     
  0.364930351547465       4.710631116647158E-002 -5.371401950979303E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7941566965531       -16.2133742467731       -3.99000706287403     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.66277896148530        20.5875391543942        4.12251200508882     
**************************************************
     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
--------------------------------------------------
  2.540045816744324E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94834662457214       0.104025921948834       4.172086596689224E-003
  5.166625018163422E-002   8.11774214000229      -8.965852327867213E-002
 -4.133428966105796E-002 -4.502016062591333E-002   7.95600352209935     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47477706239411        8.14853549979765        6.13936485855483     
   2.52270458247083        7.99482077065027        6.07438230485658     
   6.57541334547835        3.92258153586360        6.23690347314661     
   6.07366565506656        7.85204153695820        2.05625926213410     
   2.45374735324685        4.07739093084883        6.15512713405482     
   2.19453772327060        7.95038527450455        2.03769553196936     
   6.14595704606839        3.81066534087407        2.16759679374377     
   2.16173122922252        3.72934964824103        2.11014141499486     
  0.390000245396904        1.87319842016093       0.262636165164461     
   4.38869820252341        1.84411662971610       0.246468656482765     
  0.277619537319872        5.86367360568793       0.269065373474556     
   4.32807265666553        5.92674716161113       0.249675528996138     
  0.300182792770061        1.83517171680443        4.13644897705508     
   4.28479701947046        1.95842738220430        4.13785371590081     
  0.327667841010042        5.86362689551881        4.22115684750379     
   4.38128019887038        5.99290878516968        4.17032429828240     
  0.559446839205988        1.23098556817023        6.01077316187135     
  9.280498280760625E-002   7.76428477610254       0.431253232101982     
   6.45274061638519        2.17583505786750        7.73774868958831     
   3.93296313185221        2.19707485369321        6.00562043423816     
   4.57501298946379        7.89794826578175        7.87017475607833     
   2.23631180503013        1.63327760815376       0.511625571905658     
   7.84855235640987        6.20986244048355        6.28895179051986     
  0.543886261031831        3.91128657535365        7.81543249838994     
   6.30107222420162        5.61279193340964       0.455700304772405     
   4.51683966237899        5.58328149585023        6.04243719788307     
   4.10652216833173        3.85479364839125       0.666985948133367     
   2.30976871086533        6.08482587525210        7.69320075400348     
  6.614644734554607E-002   2.27941487467703        2.18584798907474     
   7.80675518968835        7.84273558526820        3.78946682173623     
   6.24684286996484        2.02906358902880        4.60456720571035     
   4.70283671986519        1.66546344281226        2.23252709735133     
   4.56143381483910        8.08316897615594        4.34739300618700     
   2.30131471772718        1.57353513129778        3.67463354493274     
  0.853953720531974        5.65294274325965        2.14072096538479     
  0.659182713606393        3.90244587985563        4.67821135004735     
   6.22122167316507        5.72626409525804        3.76403774869652     
   4.05474488008851        6.36144228366472        2.26859450324767     
   4.16135660205551        3.72643655331626        3.51589753213624     
   2.30596826691951        6.17394627484685        4.58610859837874     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.206307063738     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.202278138194392      -0.213611307147079      -0.884248101463583     
  0.382001542145601      -0.152726393406585      -5.623790424543587E-002
 -0.845274473477395        1.14963311360953      -0.704709725885205     
  0.712797756331931      -0.657271642452266        1.35072105280474     
  0.363242249846970       0.608278586786083       0.264636399663336     
 -0.126127093726943       -1.32809664277080       0.454335045165626     
 -0.895113992147515       0.620655794445074       9.900103992719994E-002
   1.07005024790627       9.810310922560271E-002  0.356026896918469     
 -0.589066121245245      -0.607568537098824       -1.31064045226964     
 -0.544193745103528       0.772009766611248      -0.733936679764660     
   1.14103816233622       0.307733728804124       -1.29421819174090     
 -0.375915757243490      -0.565460104432030      -0.806754600383157     
 -4.278873182407027E-002 -0.807662571232185       0.301375938899319     
  0.451885135994092       -1.77509541158179      -0.139960656595776     
 -0.523860308419091       0.552541660293549      -0.491136239922088     
  -1.12267193011349      -0.155851440185113      -0.139068227189655     
  0.181822715845211       0.604893570054451       0.963007095000478     
 -0.120829547925436       0.851365219865024       0.650246336839415     
 -0.768134931780297      -0.614600383473814       0.644727643675968     
 -0.304161905768389      -9.568054380505707E-002  0.745719861315636     
 -5.215406473414955E-002  0.250335333761327      -0.222940355421809     
  0.543905458893515      -0.189870415150583      -4.300741341148479E-003
 -9.905263443532007E-002 -0.271825469886279      -0.256465038531483     
  0.385887848394235      -0.259845970039341       0.176662071084971     
 -0.133035881999105       5.040156615620996E-002  0.589805003274148     
  0.476456841204580      -0.541319635222442       0.294690990938560     
 -3.863510626563193E-002  0.569161192723874      -0.911620760535917     
  0.121344400592877       0.220965496654301       0.623473693414255     
  0.161945415092575      -0.380938591352302       0.359901322467198     
  0.913815873984493       0.158222399255500      -2.500650169320708E-002
  0.448075251621732       0.882174291215279      -0.414233347312244     
  0.321032774227907      -0.624414625183591      -6.962341293285643E-002
 -0.156346533051560       0.260510330671259       0.632592486331425     
 -0.200588988141983       0.360409897243285       0.459667295538848     
 -0.487083483190465      -1.403973493867573E-002 -0.265636919957840     
 -0.662879055813787       0.181500705107338      -0.720701480729614     
   1.11169985829563      -0.694981302590608      -3.632641063505056E-002
 -0.167756466225919       0.255456396763058      -0.462820542341232     
 -0.650103792116146        1.23615240063792        1.26669192411376     
  0.323327479809891      -5.748113687001576E-002 -0.283343070513918     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3259653327645       -14.6776467724077      -0.932533131718295     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.33798393358043        20.5386129400610        2.73008748663374     
**************************************************
     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
--------------------------------------------------
  2.540045816744324E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95124600203898       0.109707555056193       2.347111100176405E-002
  5.163089065637191E-002   8.11580084343723      -8.517866688796691E-002
 -4.133543730779348E-002 -4.502141061087427E-002   7.95622442057237     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48243472309427        8.14876526400778        6.15582794569600     
   2.52609977713185        7.99281547719362        6.08258150520108     
   6.58441413842671        3.93253395135910        6.26218287440691     
   6.08449297124124        7.84679380214645        2.08607930094356     
   2.44925775437660        4.08604822107542        6.16545057103517     
   2.19987002431207        7.95707349799955        2.04361363476940     
   6.13655330924734        3.81274328834276        2.17792542263639     
   2.16645901407574        3.72771598694731        2.11200294396189     
  0.387859479289205        1.85137754380310       0.254842429230191     
   4.39044295781707        1.85843037004616       0.254674516647179     
  0.285635147453056        5.85297858132164       0.271658417242245     
   4.32368128532286        5.93448152763167       0.265188884143924     
  0.312011873443871        1.83519376690087        4.13457603933226     
   4.30440198183433        1.97468005243213        4.14883340902840     
  0.329474254214891        5.85359515546872        4.20013560158017     
   4.37990318065529        6.00773196897859        4.18686967116023     
  0.530577558365917        1.23104932974576        6.02657519979588     
  8.437345304450526E-002   7.77869958956754       0.435730708983866     
   6.47387713551994        2.16747046909873        7.75488158136694     
   3.93446848457992        2.19231769005592        6.01031135581118     
   4.61497268026418        7.94956910550568      -3.533627772778523E-002
   2.23814129352769        1.63772819700921       0.504413941534550     
   7.87577654581727        6.18454017284448        6.27886288662598     
  0.547565259613552        3.90064849585252        7.80163921053223     
   6.26689782890040        5.60921935280124       0.453757937816521     
   4.52591981027196        5.56361674834488        6.03674595821657     
   4.11491993758778        3.83758964636433       0.680252179081155     
   2.33001296790632        6.07115943182188        7.72875408355621     
  6.878255501706225E-002   2.28000485969327        2.21316489619997     
   7.80128318211494        7.84298244548107        3.80918061671338     
   6.21475924260333        2.06608605369095        4.61738436505057     
   4.68266814856776        1.63667992636929        2.27869240316721     
   4.54914215481198        8.10313208303644        4.40253582540499     
   2.28937585309601        1.58819577531229        3.69339781362530     
  0.822755114664842        5.61705162205000        2.12974496720739     
  0.616725804188583        3.97571836019755        4.67946120731784     
   6.17813093067916        5.73409603102550        3.80407550221155     
   4.03142176405890        6.37730827205305        2.26736263930577     
   4.18146087243609        3.73380643052052        3.54068220612880     
   2.32688256155098        6.19611270167000        4.61311568270602     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.255303691883     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.235668537547166      -0.321349596135032      -0.848775060702477     
  0.375952806795838       9.922866791368602E-003  1.554036920182090E-002
 -0.966135585552690        1.18168294389563      -0.814557555198361     
  0.591306012160636      -0.605239466576123        1.21824077382404     
  0.375360847636705       0.580808006607554       0.130492053165999     
 -8.959211012822005E-002  -1.18887086711167       0.442750804662783     
 -0.718084294807862       0.594596937274902       0.226938023200263     
   1.05658296305301      -2.298248673765422E-002  0.352744260576619     
 -0.475432855374418      -0.437085289185455       -1.08870387026510     
 -0.471459613081417       0.478841955174009      -0.597401174148686     
  0.834142338432965       0.404117592069353       -1.45306484512095     
 -0.296671440441347      -0.628525354616177      -0.867700546886323     
 -0.333414694674412      -0.700277433283156       0.487075144123964     
  0.105043438575698       -1.96552488715781       0.194172255942278     
 -0.604518077392537       0.916430420514359      -0.221480386655773     
  -1.47486950203703      -0.154853130804937      -0.161985933141609     
  0.354723881207533       0.635057052529616       0.729510675074913     
 -1.895886016669320E-002  0.650357644432690       0.597496166683443     
  -1.07077939715533      -0.570471067910547       0.725173088139792     
 -0.422357163636991       6.399457857946919E-002  0.887080672001693     
 -3.985706944190670E-002  0.369658951214292      -0.441314933478684     
  0.509776865720400      -0.212292237916160       7.422932031744675E-002
 -0.194253459876596       9.353298914314717E-002 -4.014561304426131E-002
  0.410164792412033      -0.368454506433433       0.320583382574024     
 -9.326388258390762E-002  0.102706662612926       0.634853014189145     
  0.376093494400018      -0.489386662044872       0.746186800050847     
 -7.904688085491900E-002  0.593294236306389      -0.867829152837906     
  0.303103329090075       0.291344335400993       0.462906201899876     
  0.140872780064705      -0.308503859548546      -2.440179507582103E-002
  0.951743177531610       7.751472636651555E-002 -4.431394187738051E-002
  0.885299288860962       0.702814304241971      -0.401051902830202     
  0.362964855171368      -0.467386118498017      -0.537049066534666     
 -7.580401487349853E-002  0.140942438127920       0.506075071467962     
 -5.603603839715672E-002  0.372986484544663       0.412787006610313     
 -0.469816137456160       0.127442341475816       0.165920312045094     
 -0.283399737164363      -0.534415183663618      -0.753676031031205     
   1.52708852700673      -0.649298947605983      -0.363813576897252     
 -9.073139519733836E-002  0.159298152219903      -0.326376408084943     
 -0.864273146924078        1.25742025690723        1.01991693259973     
  0.264036047229595      -0.199410404460597      -0.494333950920750     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.84902568076229       -14.2691504474507       -2.22285313726013     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.24365919548274        19.3014923153596       0.845656300562721     
**************************************************
     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
--------------------------------------------------
  2.540045816744324E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99610599226683       0.297880205496511       0.258546811474325     
  4.986029874300257E-002   7.95899429437466       6.628765485203406E-002
 -4.114870204744454E-002 -4.481802374986679E-002   7.92028171047670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.50510477326532       0.231487943473506        6.30564288682453     
   2.52607360460331       0.166452480318373        6.26406293616714     
   6.55387314980606        4.20416486035998        6.34149442879092     
   6.34451891581361        7.75778875244662        2.55719854048950     
   2.44721448431454        4.19761710776229        6.24488451830692     
   2.24487334728644        7.69662920877793        2.34634744593358     
   5.99737315825131        3.83480571239804        2.44652955876227     
   2.15751764815658        3.59511421061182        2.35938379497337     
  0.274819724243481        2.00566979834035       0.250246335425917     
   4.41932565998026        2.11124860760112       0.419035067890822     
  0.374505626224943        5.87748320350310       0.274592108834128     
   4.39194273668710        6.00844372401432       0.326132887789132     
  0.259965854377623        1.74444073992044        4.23782167372544     
   4.38749928677920        1.91517199228842        4.17565572459501     
  0.518390622369285        5.77207968557620        4.25154018358300     
   4.47885677613378        5.97981082580242        4.26419461277198     
  0.407581830904824        1.46884859659969        6.11525169369856     
   8.02927122813528        8.01292178123022       0.877496576556667     
   6.36314359828289        2.31677958591764        8.10122770134147     
   3.80559665293924        2.11397051364213        6.24148183679137     
   4.63283650696555       0.159793780007006        8.04280142545001     
   2.24808296954959        1.72752718850840       0.728507265384160     
   7.92211587767923        6.35987822453818        6.31964644457415     
  0.732803521193576        3.88133128104333        7.95873514034022     
   6.35289543822806        5.74493966990670       0.699223782402249     
   4.59767646769096        5.55642756676552        6.23401834907772     
   4.11663808517397        3.90068562122794       0.712847030447769     
   2.36401245015092        6.12661870284251        7.84623042076055     
  1.501131455540820E-002   2.33571797507457        2.27814067336270     
   7.98748934734845        8.03081132134072        4.33276265200064     
   6.32026206084806        2.30939341530788        4.70358097815702     
   4.78708471205169        1.66364234637366        2.27938469518727     
   4.69110288481515        7.89730713113453        4.64454054795106     
   2.24839490444765        1.62128609874498        3.93885475835357     
   1.12356308168051        5.76432643368060        2.32989341016039     
  0.820174826250402        3.76087000404143        4.54544559944946     
   6.46135096347617        5.47345502220216        4.11060246276602     
   4.17740120892704        6.40131840116688        2.33500289490229     
   4.01258289398670        3.91642802856022        3.96826989271965     
   2.37631924620803        6.33984103046398        4.64948785132229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.029609727389     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.23067330598981       0.441448489603028        1.18023655955589     
  6.008330850542360E-002 -0.124329801629018       4.056982434109581E-002
  6.351826619597956E-002 -9.312386606147750E-002  0.121340667422807     
 -0.403281603565798       9.339627313789958E-002  -1.27255765444978     
  0.868947427544466      -0.622950487971049       9.808778389490837E-002
  0.449973094712774        1.41170090976834      -0.259155097873302     
  0.671176500811433       0.657890740027869      -0.648110329770550     
  0.120324158236696       0.126332369164302      -0.447525371868614     
   1.14903467809565       -1.34284135383351       0.484917268976758     
 -0.836855878357884       -2.35848761060005       -1.69952395482038     
  0.351687091941460      -0.849088930773360      -5.170640617908739E-003
  0.120727854624660       0.284825920513715       0.250394445651378     
  0.836103975802149        1.25005534290911       -1.22607603846405     
  -1.41823673694128       4.440593295096088E-002   1.92147831868826     
 -0.562540720648817       0.303330287188044      -0.432888266028672     
  -1.48677556290798      -0.717544082577581       0.833249946447495     
  0.478737336222241      -3.630052925641401E-004  0.954818353431439     
  0.210524169494431       0.734196635424337      -7.150648474931062E-002
 -0.269384180179732       0.809215935484638      -0.568758265497786     
  0.619272189456127       0.683254442534896       0.117455435146503     
 -0.178487192043662      -0.545371051321638      -0.742213508150642     
 -9.902780130021678E-002 -0.452449651828988      -0.452505425213172     
  0.551410433749918       -1.28311019679808       0.547845179173980     
 -0.550347974694674       0.789024852082713      -0.527063629326692     
  0.370232397878116      -9.916554379802690E-002  0.209638646793033     
  0.180482279126618       0.103765173175042       0.407621081354311     
 -0.236797654903278       0.920126513656948       0.163865904305302     
  0.207900729792772       0.533411189437643      -4.752197424471164E-002
  7.895932721360903E-002 -0.758780378046809       0.311442600648685     
 -1.096010443380730E-002 -1.289000192412662E-002  -1.01702379585376     
  0.279480357944506       0.215168310181164       0.177228442152162     
 -0.148321356252538       0.345903095399359        1.06748673844810     
  0.499741603616625       0.533098741973350      -2.899446291338661E-002
 -8.759096025087128E-002 -0.859198576495046      -0.215823058305385     
  -1.67896113952226       -1.10084519942228       0.588870097572096     
 -0.559640328375272       0.910205345357790       0.263023896977454     
  0.356316766485733       0.789888458402107      -0.320363881220651     
  0.800295384413353      -0.536156940279095       0.244272770328757     
  0.232832610065680       0.167655268153050      -0.172989601307777     
  0.204126287697793      -0.417626029176875       0.161143558199558     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.6910972434556        32.7857668321415        5.87732076174226     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.97655697392943       -2.08746090796473       -15.9130885895011     
**************************************************
     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
--------------------------------------------------
  2.563525290873325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12763301012259       1.486352851510922E-002 -2.287297339665034E-002
  4.967335202396875E-002   7.88025663550562       6.264270633339480E-003
 -4.172710133085118E-002 -4.544800018977802E-002   8.03161171696557     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.56298749000999       0.122638619177535        6.12664478476329     
   2.67729204626884        7.79635828590998        6.17987366265154     
   6.65955448139941        3.98986349052931        6.21407574789578     
   6.33680627247036        7.57785200791110        2.10405472552998     
   2.48440118897013        3.94691362684382        6.17158620894710     
   2.03193971590301        7.59829165180108        2.23594129788610     
   6.40339281661811        3.71605012469658        2.18296249563738     
   2.30424370413950        3.58903862012435        2.28343753141927     
  0.365507999525205        1.91280056724052       0.175438795821006     
   4.43734402752965        1.81871312632574       0.217450368771521     
  0.312397290252703        5.90537546874497       0.166992599877465     
   4.42400966211554        5.78348147318727       0.285302998092483     
  0.222190511681914        1.79277611453009        4.26348527892249     
   4.31211390874586        1.74813916339168        4.30456992390853     
  0.340996723078438        5.74515537953989        4.17745087242369     
   4.50835257079281        5.70449943366083        4.22379138720592     
  0.806537127615218        1.30441892044307        5.98740825520590     
   8.14881598970742        7.82422775506577       0.570454234156011     
   6.62811436717685        2.13498013424078        7.92319757123339     
   3.99228226081249        2.01415770087485        6.33497329192449     
   4.77534688402750        7.65698553909609        7.75688422874277     
   2.23688918175997        1.73345308186096       0.716138729062600     
   8.04071714271239        6.12842804984395        6.07888294243996     
  0.785670269066139        3.81924488870872        7.89708367206587     
   6.59644868468045        5.54813523342676       0.483363029707858     
   4.63225213919986        5.20796029788868        6.15390840837063     
   4.30825879978281        3.84936451286226       0.471141294274059     
   2.19580007881868        6.20891367781611        7.88480452666281     
   7.99775025489512        2.15038784536252        2.30223487664031     
   8.13409379875430        7.72880555003103        3.71518513481615     
   6.27888566575875        2.11257305687571        4.70079651198969     
   4.87532564027581        1.65654442015740        2.16344859664877     
   4.87382644115289        7.63040908878511        4.61919919830668     
   2.48618983038870        1.37026355021598        3.90191357919214     
  0.588469456613031        5.36675786120644        2.26547668556395     
  0.501062050341505        3.77737889985515        4.55899884132404     
   6.35082992580483        5.42441065658038        3.69432731502592     
   4.11286149706558        6.22107471080971        2.14851682910940     
   3.94431578868520        3.77683963891433        3.92334050627494     
   2.44026863380536        6.07018998210614        4.31044920211830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.367634088252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.424090601013343E-002 -0.140719914501137       0.846420159487478     
 -6.242618888444124E-002 -0.425739191674394      -0.167526765823551     
 -0.291577517552568      -0.315719266455920       0.523979808441122     
 -0.311598582637303       0.459748154700689       0.306641160305554     
  0.152984491084965      -0.168846734973300       0.415179131323834     
  0.631666548044542       1.168390898801621E-002 -0.339641807790232     
 -0.785410132899297      -0.444056128877908      -0.699466110258375     
 -0.265329491492746       0.161200533643683      -0.699198885525896     
  0.932674670453283      -0.114831341013519       0.614457805056103     
  4.283768249215125E-002  0.415311506015349       0.273159185738748     
  0.992838953868657      -0.870301574484481      -0.107908520765169     
  9.975629215290829E-002  7.392854372834058E-002  -1.25934099160562     
  0.464451805075669       4.810664049538219E-002  -1.53633919651224     
   1.49452787083492       0.567257436728941      -0.989285853923727     
 -0.293363218357955       0.235117558619646      -9.697591321702795E-002
  -1.49170678769466       0.411067400995782      -0.887148903750026     
 -0.996181697287734       0.537720277184315        1.30903266627241     
  0.273630017656287       3.085762652070262E-002 -0.272219033967665     
 -0.785851673712673       0.272886163224098       -1.07367170901232     
 -0.429753727235754      -1.607679549677232E-002 -8.765619104964911E-002
 -0.269255763911426       0.363280001855229       0.657871029360771     
  0.294991108775590      -0.674578173244242      -0.114009933571765     
  0.117129929907668      -0.678813498871103      -0.447044440593562     
 -0.635120243000800       7.690800651744702E-002 -0.401961103311427     
 -0.332628551844968      -0.120705684375724      -0.218472372025682     
 -0.321961849527912       0.580760337034724       0.355499201343938     
 -0.670950873761429      -0.251177929038532       0.534599599925330     
  0.211538319501008      -0.361733014962030       0.132555696004935     
   1.30014168641382      -0.201037512524465       0.616216434761943     
  9.897684105707122E-002 -0.106696384563934       0.419789737119087     
 -1.239189628957838E-002  8.566931444541788E-002 -4.991550573848225E-002
 -0.187846134976437      -0.254810943965140      -0.178468179662120     
 -0.628100397048911      -1.266519553628701E-002 -0.391882810508506     
 -0.221494076936214       0.493606318583192      -0.251721436130322     
  0.501912730487498       0.362912441620479       0.205977718255217     
  0.517257234876719      -0.188809419817683       0.423714028521935     
  8.249244168001379E-003  0.458638519743439        1.09873418050462     
  0.274182278118731      -0.180582862907737       0.364560585463030     
  0.388506872573228       1.285220798723923E-002  0.205854736450670     
  0.230278476713804      -0.143258979073977        1.00525222921437     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.6054221977512       -9.88763543340513       -14.4850152648953     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.14834076927893        2.09644500065398        5.37062115788895     
**************************************************
     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
--------------------------------------------------
  2.563525290873325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88611287431693      -3.305850038022647E-002  6.828607558588222E-002
  5.209393606258904E-002   8.06742864500800      -0.234056313952226     
 -4.182785684229522E-002 -4.555774029614099E-002   8.05100508788431     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92420924499256        7.86859037059463        5.87097144774160     
   2.02981890015915        7.78586033043355        6.04020406108134     
   6.03119553552188        3.97896850728746        6.09800896853047     
   6.00836228993371        7.93440681053748        1.79559108714675     
   2.03403231994241        3.60808461029067        6.06930809049661     
   1.99401225833979        7.80898878518704        1.99310491162643     
   5.93539866609175        3.81879468692925        1.83775835037352     
   2.09638200412933        3.68821914382543        2.28790167958352     
  0.115412000311261        1.84810065613803       6.335601413626937E-002
   4.00177244391426        1.73630909223105       0.112223078541992     
  0.122650223040469        5.84111318563635      -4.684236007154743E-002
   4.09644638678633        5.77450517896255      -2.737781233625425E-002
  8.736048606515254E-003   1.83810884353288        4.07327363033493     
   4.04465543069096        1.82978705973510        4.14207416245711     
  0.106345308782108        5.83013957936503        3.90476709282880     
   3.93669592592672        5.80931398007184        4.06491838507790     
  0.555173881612927        1.71814919576632        6.23929724183193     
  0.353721472419031        7.85419068704980      -1.797995746276404E-002
   6.08711449869650        1.52256419116933        7.86846455477731     
   3.64557709362400        1.43067774327433        6.18789450526084     
   3.72772627243802        7.70115840866539       0.185852140759097     
   1.99209877877203        1.92034453810683       0.639865295924417     
   7.60962717886774        6.04555449558199        5.92370964114155     
   7.57549922132482        3.74671305066406        7.83071727369395     
   6.09586039518584        5.90873141258232       0.212934911226686     
   4.31482448892935        5.98217754530045        6.03449715538940     
   4.24711591113446        3.80493150685648        7.61007424964429     
   1.97030257118839        5.39792590865741        7.75668897862008     
   7.43269460094208        1.90522076689866        2.00885166945927     
   7.71314444541555        7.78678720795177        3.67204023148818     
   5.97061025627808        1.88121996766755        4.60163229531444     
   4.32315769317857        2.03801468681675        2.03647970646781     
   4.49116589459217        7.79429808649982        3.53614926157812     
   2.06845683576268        1.64378134381903        3.69945301599696     
  0.554802560402821        5.67757966308762        2.08302805582583     
  0.352155839387913        3.89983747587027        4.15044891208153     
   6.19561896040339        5.56616010107174        3.62478839066418     
   3.88055032213306        5.35431658188877        2.08419276476847     
   3.85009994993441        3.82819301193103        4.30975446762084     
   2.03261627596562        6.11662721610727        4.09606357040445     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.125363431929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.603308565481377       7.763896043046582E-002 -0.710127485093840     
 -0.434272306274760      -0.613867349616074       0.522940126695273     
 -0.194302369631897      -4.669948283459774E-002  -1.14220393370846     
  0.203213402759101      -0.145519419300934       0.410148719430529     
  0.368753347509932       0.535607047156311       0.676401084933537     
  0.259015197052206      -0.428536704581331      -0.240457751642997     
  0.233671116265318       0.714061911695946       0.397987015092177     
  6.763331093165560E-002  0.687978941034808      -0.573491845020014     
 -0.296724451223520      -0.379275441916754       0.524424032744390     
  7.313947257272933E-002  0.351251627181391      -0.121609569526287     
  0.568636324460191      -0.430826885090264      -0.168204755198370     
  -1.43444836269246      -0.243587440197182       0.287601793271734     
  7.423268584265183E-002 -0.451829404781400      -0.137304807562413     
  0.445944773069252      -0.887705642377678      -0.315775471386054     
 -0.408028891074657       0.664410794623335       0.291773304308829     
   2.25226965385667      -0.107752343447869       -1.20239929615505     
  0.196061659745657      -0.534164338023230      -0.604624651857228     
  0.367881052586039      -0.244421608573082       0.224276279022849     
  -1.50752693164076      -0.663607764030976      -0.555891808137510     
 -0.389288191853553      -0.289837288782899       0.179818496198011     
  0.413206942099134      -7.753085653497681E-002  1.606069885158513E-003
  0.124715841582750       0.407329829972077      -0.541441162003089     
  0.199028781477448       6.137717708446468E-002 -0.231266954484316     
  0.666842292438186       0.242879355003063       0.626883272269524     
 -0.508224738733684       0.590877041531323       0.475660942094027     
 -4.437333131847140E-002  0.901881568988389      -0.984275447805138     
 -0.126150905907281      -0.194198270500627       0.792253262826734     
  0.369293372757238       0.260922244708248      -0.550212547930468     
  0.619050057179535       0.185042755189623       0.450925848985016     
  0.408651990452612       0.191890988197912       0.299445479458638     
 -0.121533402172114       0.509078488219471       0.298494810797637     
  0.316658755778224       0.141614734527515      -9.132988546185038E-002
  -1.06959768431354       0.168356176262501       0.900562970441420     
 -0.198985250967409      -5.831054216449546E-002  0.489374978928629     
 -0.156810884511260      -0.182479516288427       -1.23488932525943     
  0.412617334824692      -0.518133036248262       0.443279103799117     
  -1.17829010603217      -0.623083635522545       9.877393267454374E-002
 -0.243351535244849       0.140414242298107      -0.530062141541180     
 -0.586692852136367      -0.522907982370324       0.424423012675521     
 -0.340219253635072       0.805561624404503        1.11184990719662     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.12105536443675       -44.2399827956478       -30.1146522594121     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.86633608228226        18.3588273112307       0.287834179807573     
**************************************************
     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
--------------------------------------------------
  2.563525290873325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88516894304479      -2.934894613209421E-002  6.976579414483147E-002
  5.215101160064828E-002   8.06638605962848      -0.246392727535233     
 -4.186590493701105E-002 -4.559918122448232E-002   8.05832856623809     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93198382822080        7.86657917415356        5.86636089057419     
   2.03801218938830        7.80165960690812        6.03955382303840     
   6.02597075827125        3.98523991396608        6.09746102077039     
   6.01307353775746        7.93215683878409        1.78361680981550     
   2.04249809416699        3.60957463210434        6.05588340051037     
   1.99418077328873        7.81091040976256        1.98976080281300     
   5.92839401862519        3.81819820095320        1.83873849074432     
   2.09930472242509        3.68956021866412        2.28356905662818     
  0.117975776610325        1.84980728154502       4.993456231695360E-002
   3.99433807296395        1.76464756635212       0.112634034641859     
  0.132109265167270        5.82381061806354      -5.618550530549798E-002
   4.08504612582512        5.79189911429684      -4.264911164827835E-002
 -2.555142108000412E-003   1.83605514010224        4.08372180357752     
   4.06420843027250        1.82163936494725        4.17699072203405     
  0.107294137617023        5.81435687404357        3.89805975283785     
   3.91115399212859        5.82213240323251        4.05246075391881     
  0.538028559434393        1.78474580100034        6.23648593171690     
  0.349209129513931        7.84429016804886      -4.832271774058951E-003
   6.05199894629836        1.49095343173238        7.87363887445022     
   3.65183147048584        1.42439898175196        6.19775796197039     
   3.72066590891628        7.72051351520551       0.190684133307296     
   1.98437163688684        1.89593992612109       0.657135678062744     
   7.62957955348287        6.04799101534756        5.92220096271377     
   7.58342228911515        3.77581163304330        7.81709075734015     
   6.09972215526552        5.87421608763549       0.187859317173230     
   4.28591967673966        5.97351397905180        6.02117519447939     
   4.25763271259518        3.78662030615485        7.62943279337370     
   1.95540551826582        5.41599530818891        7.72475609543264     
   7.41762474776042        1.90640481176808        1.98406677063668     
   7.70779352090498        7.80580098424979        3.68099057375294     
   5.97264866190735        1.83778824059927        4.61171824513018     
   4.31506502546340        2.04132722907253        2.05708908456462     
   4.49179620179366        7.78639579166697        3.52008548151485     
   2.06965600514088        1.65417454716515        3.70644279495110     
  0.531403891122011        5.66221948855687        2.05694503025386     
  0.314545219319872        3.92105691471882        4.13990834715836     
   6.21936145498115        5.55193240811575        3.60489525377835     
   3.88853978579001        5.31127532997697        2.03928404207838     
   3.84137545473451        3.85115172499452        4.32442220394007     
   2.01212969683328        6.13838092088325        4.10641744745924     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.960537701823     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.558450433761555      -7.898276596629192E-002 -0.641087415648093     
 -0.593931827213031      -0.802030361913172       0.538840840159528     
 -0.115323056101578       4.471458744195336E-002  -1.01439764957932     
  0.231807793129854      -0.128113777805131       0.303781312914708     
  0.284686989046902       0.794642512893080       0.689630006657021     
  0.180890044119637      -0.315360720442340      -0.253318702344688     
  0.318042764407767       0.820616702956730       0.277127656884878     
  4.218099062590294E-002  0.511013356519280      -0.552854102666135     
 -0.658914695873823      -0.282476142630812       0.696420600630935     
  0.202705962905937       0.111673346304524       0.135614816522011     
  0.286518249708148      -0.188891035634987      -0.221387405903842     
  -1.21166724007175      -0.529525890893419       0.319886566154115     
  0.276487972312635      -0.405139338636648      -0.286275738797781     
  3.077554964179662E-002 -0.738614413750558      -0.720405936745096     
 -0.443700398121822        1.03652641877890       0.196157962429078     
   2.49410409577927      -0.238030808296996       -1.19406045672658     
  0.291346340926207      -0.930084004236820      -0.616628648607791     
  0.387151904799010      -0.350012343598259       6.345810842637185E-002
  -1.16656563488985      -0.513840300206231      -0.539435650368687     
 -0.447976066269151      -0.218349087308102       0.133795429963698     
  0.425537956106070      -0.249619112081835      -7.453596982581837E-002
  0.298721044003737       0.512432298457132      -0.632855326379307     
  5.975518474954350E-002  8.528836352789047E-002 -0.160400124272123     
  0.600226857692419      -2.103825673486239E-002  0.654306829500701     
 -0.490243831901501       0.801859782021995       0.460537521511272     
  8.855802259202027E-002   1.03764392404271      -0.648795587694270     
 -0.279064267993708       1.160547018540560E-002  0.626157989841313     
  0.542906431130127       0.210130285570283      -0.482838321125346     
  0.664450754407120       0.170391868710182       0.660479405028831     
  0.418694326404342       7.600909202606555E-002  0.242033342356149     
 -3.855379720486787E-002  0.730802680973816       0.329481172608052     
  0.273416377220951       0.119034689768576      -0.187606648933908     
  -1.15744072335277      -4.860364464286868E-002  0.941375255767158     
 -0.303406829109469      -2.200077316648410E-002  0.579584767968633     
  4.878890348719913E-002 -9.527038169635153E-002  -1.10869027794431     
  0.620660070686511      -0.998375121476762       0.461356246845729     
  -1.43550441663309      -0.500924765854265       0.162241914775869     
 -0.349203024007006       0.355535060184381      -0.361055318896045     
 -0.517627090733273      -0.580107424811864       0.329113564662696     
 -0.406675683854466       0.771658801104326       0.905802516552496     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.65438768036650       -42.5282067136754       -34.4538225496605     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.187847605689430        20.3528702617106       1.023829136787237E-003
**************************************************
     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
--------------------------------------------------
  2.563525290873325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88632553887847      -2.408427275878272E-002  7.279890207448571E-002
  5.219977209407179E-002   8.06408124349564      -0.258660653888980     
 -4.189901648126273E-002 -4.563524539911752E-002   8.06470185981278     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94168020540966        7.86523960496595        5.86215513159214     
   2.04600981345877        7.81437963713322        6.04086783294923     
   6.02168198211743        3.99143600290770        6.09603058040716     
   6.01998799411670        7.93067251948411        1.77355665758368     
   2.05149947477521        3.61200011334188        6.04271037867777     
   1.99569208646824        7.81052559181103        1.98553586073417     
   5.92393361665536        3.81942130704523        1.84129187964343     
   2.10234112320699        3.69158858573294        2.27988758430043     
  0.119038627447891        1.84901473080870       3.831566203290857E-002
   3.98792690966738        1.79192503511576       0.114706628989151     
  0.141551713518695        5.80451261457246      -6.894009138968592E-002
   4.06872136828310        5.80598095825105      -5.501550729981197E-002
   7.87436754320312        1.80756934534360        4.16361417044128     
   4.08587784426126        1.80971690602911        4.20964249356565     
  0.106938257538918        5.80359220439672        3.89310118244268     
   3.89657785867189        5.83486662805148        4.03181462009024     
  0.524361284858686        1.83795261967482        6.22423717451472     
  0.347365213485004        7.83039065680792       9.489224824907310E-003
   6.00359946092125        1.45125148806524        7.87293257749590     
   3.65440831536873        1.41808468236449        6.21139702022594     
   3.72137255253713        7.74153738159508       0.194611404956870     
   1.98030280613540        1.88226360237264       0.664455386028680     
   7.65365002636549        6.04947762389223        5.91182360878163     
   7.60321784027883        3.80474043418866        7.81535532095633     
   6.09557034573042        5.85428373197321       0.168050905615276     
   4.26077622538940        5.97669291877251        5.99914516880512     
   4.26549825941192        3.76764362688431        7.65621679105035     
   1.94432910192394        5.43732057953624        7.68312028970551     
   7.41777191236090        1.91449718312087        1.97010717398542     
   7.71209965136681        7.82489136918274        3.69539199745418     
   5.97817208023601        1.80988588419888        4.62840847336679     
   4.30688324806497        2.04612649142168        2.07414690889306     
   4.47920944807921        7.77677907844273        3.52033222363834     
   2.06715077346615        1.66359706814283        3.72253272434048     
  0.507560929418169        5.64614261497326        2.02391665954103     
  0.282651935458217        3.93351556632494        4.13110762523442     
   6.23198372495457        5.53196417644989        3.58684226368639     
   3.89385545293571        5.27460155091952        1.98758207986404     
   3.82804625541413        3.86380701873391        4.34332704319735     
   1.98247352574022        6.16602444325028        4.12809182203118     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.894168451807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.498709912390480      -0.247404505709348      -0.535016706495440     
 -0.720457585906971      -0.969603970315961       0.543037711472802     
 -4.065801709709641E-003  0.143186094866690      -0.812206436384519     
  0.234319807669735      -0.114552916006117       0.180827819015665     
  0.171671941412267       0.954940821952704       0.705682259639429     
  8.464532036465848E-002 -0.173339483450430      -0.279920726186983     
  0.427203836917739       0.878247160399685       0.133951632031764     
 -4.057068598632651E-002  0.279387140311098      -0.540378956149547     
 -0.906129661510729      -0.164202347613221       0.703463515114383     
  0.249257070119465      -0.184256015636396       0.311781679456236     
 -5.622929351255780E-002  0.149697665299504      -0.226750714123250     
 -0.958912469464619      -0.686626151230427       0.229783346395608     
  0.492219211127852      -0.326223642916613      -0.370004741989744     
 -0.439442835998361      -0.575360880120106       -1.05245962685190     
 -0.518995472984135        1.25233417182862       3.463001825827826E-002
   2.39288328353613      -0.353345762697351       -1.06359607944616     
  0.270999972333166       -1.21447657219312      -0.471643361731486     
  0.369153404025919      -0.478232493112575      -3.721539131770207E-002
 -0.706710727536617      -0.313769537825606      -0.384771171753722     
 -0.451408837729576      -0.103311617663799       0.121699605244898     
  0.379168797756156      -0.449141746059419      -8.223533585772660E-002
  0.481386311312254       0.576155367295288      -0.660536950557322     
 -0.156489088738452       9.614031761952052E-002 -5.969355594190008E-002
  0.409105248334664      -0.253746819552871       0.558021352023742     
 -0.424517953864010       0.926349259989351       0.406603764391228     
  0.195806936857556        1.04712507266260      -0.332300074628223     
 -0.340939487924775       0.238686275724217       0.371032528600958     
  0.794326498958327       0.173894837964846      -0.394079237127687     
  0.596211013425091       9.996589700428345E-002  0.745237476162618     
  0.327278812903314      -7.546270657442233E-003  0.114964321310399     
  2.702973894528764E-002  0.881613847953355       0.325630684334644     
  0.279818548415570       8.752353665731225E-002 -0.251443034645611     
  -1.09530260845597      -0.102079457606121       0.820536147285453     
 -0.337306079024017      -1.368785404454992E-002  0.576516650748435     
  0.249311996999432      -8.134234079862322E-003 -0.781243761696500     
  0.788181135312663       -1.38091161564500       0.465423917986538     
  -1.64859241547505      -0.308038796662704       0.227647417026082     
 -0.492926594625511       0.589620238735837      -4.664028620664075E-003
 -0.399844173542193      -0.594012277911761       0.160409331087950     
 -1.330496401122457E-002  0.624469780895154       0.610342478430625     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.94379058866453       -39.8986930763395       -37.7081642968008     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.05676579010553        21.7571164867002      -0.665682469849960     
**************************************************
     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
--------------------------------------------------
  2.563525290873325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88829111316778      -1.834013004932469E-002  7.519980350143941E-002
  5.223386495039124E-002   8.06150099445111      -0.268422543794339     
 -4.192629446876433E-002 -4.566495582570847E-002   8.06995231328376     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95345696000858        7.86319484976137        5.85780950109214     
   2.05383844457173        7.82569367675219        6.04441405969349     
   6.01752313245953        3.99806016562422        6.09380403799722     
   6.02744785494960        7.92940053210900        1.76531240567549     
   2.06175495997115        3.61556028688065        6.03087156713714     
   1.99691795532410        7.80919567900177        1.98313903517734     
   5.92055423168745        3.82178140473358        1.84588885157582     
   2.10520831073145        3.69406939087412        2.27652254390106     
  0.115715187382645        1.84636316934022       3.031739640415140E-002
   3.98140193064361        1.81653612997889       0.117636824939720     
  0.149495295257404        5.78538900342046      -8.189945485733080E-002
   4.04934421458678        5.81874252066947      -6.362730119288298E-002
   7.86831325559794        1.80682121923656        4.17076884478352     
   4.10548398577804        1.79615821478038        4.23717384958979     
  0.102570719536826        5.79816067836578        3.89087389532396     
   3.89159364115136        5.84588413187751        4.00656416127070     
  0.514497445046985        1.87575634764836        6.20652999965359     
  0.349533964201694        7.81017465635884       2.374370455844781E-002
   5.94949466108586        1.40959784978819        7.86802907140515     
   3.65031802515195        1.41057039826100        6.22814792240439     
   3.72942397718980        7.75711566350117       0.201023216319271     
   1.98140116705251        1.87631885285812       0.664412135154562     
   7.67525851128761        6.05105918943532        5.89244346116383     
   7.62923178404596        3.83097576559637        7.82300416560881     
   6.08428044610548        5.84894274100640       0.154774868601508     
   4.24027375711335        5.99342576280362        5.97424532778873     
   4.27141872390709        3.74883641396859        7.69181267936735     
   1.94409087254118        5.45935446492010        7.63507723054299     
   7.43000993514529        1.92419911572724        1.96821401991924     
   7.72418566275609        7.84061548264734        3.70990119068327     
   5.98388695742596        1.79254748747476        4.64710687703898     
   4.30285154394326        2.05107662035579        2.08762956380940     
   4.45570789188143        7.76444612258954        3.53496021286835     
   2.05770392387655        1.67049851363128        3.74669939741055     
  0.485895136167328        5.62853267088231        1.99115706439714     
  0.260528229457806        3.93145628382859        4.12313643288142     
   6.23139579071523        5.50870208186301        3.57405975234996     
   3.89533081599445        5.24470341139592        1.93553748241708     
   3.80718448393647        3.86406102643680        4.36469070434581     
   1.94806712445512        6.20039143883916        4.16015496103909     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.877467051556     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.373169027760597      -0.402637409619820      -0.451109531171687     
 -0.800837813219062       -1.13316988448394       0.485227602268470     
  7.128182845687270E-002  0.219882278147390      -0.634682617032376     
  0.182568569907350      -0.101888377240899       7.910137442426735E-002
  2.997508444888696E-002   1.00277318061351       0.691124078810778     
  7.785122417427644E-003 -9.322086450458582E-003 -0.260681077608026     
  0.529782521826451       0.908929010049630       2.006372361278107E-002
 -0.153031995369797       1.186849291544619E-002 -0.493170432960735     
 -0.947858077572556      -5.826555476668691E-002  0.606998758747517     
  0.240204195498910      -0.546040494458477       0.425924133922670     
 -0.290299323260882       0.541600228991204      -0.181103348233313     
 -0.678598514617289      -0.784404640593534       7.056807467979104E-002
  0.707336269491515      -0.219479528753329      -0.392540756946368     
 -0.901228985242893      -0.444803640109305       -1.27389400246323     
 -0.551478489884682        1.25463109845004      -0.152029448675283     
   2.09576058739696      -0.474255414427883      -0.802106464804795     
  0.154485788832314       -1.38700647343723      -0.189826873863759     
  0.290359241669514      -0.510881383186772      -9.746088024528958E-002
 -0.200033462077629      -9.291541759022848E-002 -0.132855148760456     
 -0.386369196548385       5.563998627948977E-002  0.121854652181937     
  0.287471786110932      -0.574138737503383      -3.387650459778224E-002
  0.573461974865555       0.598045156244159      -0.653233383072131     
 -0.411979221888211       6.260991014910743E-002  0.175489456976981     
  0.181265640610828      -0.505106683080804       0.400195757751252     
 -0.300470502464382       0.956201718730937       0.314137094572069     
  0.309802789662964       0.941556780633168      -7.659450191306377E-002
 -0.309124061361306       0.477833981780422       3.682216852994596E-002
  0.915736412541843       0.167773833830241      -0.268576674672483     
  0.453748751610875      -1.718581326116390E-003  0.694703220437007     
  0.147452148784103      -0.102177876102395      -4.219450260518880E-002
  6.103480343721546E-002  0.980898383751660       0.309440281460463     
  0.291342469024394       4.214699361742734E-002 -0.294448899526850     
 -0.912325328065402      -4.757434092619811E-002  0.585121980223510     
 -0.270577519262915      -3.976392777586200E-002  0.469258503253684     
  0.405084483904925       7.803999688286736E-002 -0.455531251780653     
  0.868896854908485       -1.45901546203236       0.455794872084945     
  -1.71013600673873      -0.118414633141383       0.296516150812232     
 -0.627365215364634       0.786494209036849       0.440910081519357     
 -0.222982839615084      -0.471229343360403      -3.149168691852741E-002
  0.510626322684038       0.395442424589015       0.247615826156780     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.52217460633832       -36.4119915800895       -40.2464279803575     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.55400497744283        22.9306619349277       -2.05255748136402     
**************************************************
     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
--------------------------------------------------
  2.597271030886074E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89117650735353      -1.176470706383011E-002  7.704702233914434E-002
  5.225514693167843E-002   8.05869682089680      -0.275975289840646     
 -4.194971729335895E-002 -4.569046731597243E-002   8.07446072692251     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96545429195830        7.86169101580974        5.85222241633857     
   2.06081196624327        7.83658715989752        6.05077618295341     
   6.01358608994685        4.00539186909559        6.09203373473280     
   6.03515695045447        7.92843437623046        1.75930100500031     
   2.07279700445517        3.62027620375021        6.01907307935048     
   1.99818340483377        7.80716564001956        1.98118780193746     
   5.91743130485934        3.82581219397360        1.85164346205367     
   2.10758208832886        3.69720766482666        2.27259627361319     
  0.107260647324989        1.84322836387845       2.463208698498990E-002
   3.97349700510433        1.83965685049152       0.121845652702553     
  0.156226963881708        5.76777733834125      -9.268120345303985E-002
   4.02858615298669        5.82742747393428      -6.894626947212584E-002
   7.86355469696238        1.80446581633361        4.17639993678081     
   4.12122797168862        1.78064959647079        4.25899295117790     
  9.694415361008915E-002   5.79885284830652        3.89031511493499     
   3.89635026657370        5.85662745892570        3.97950771734070     
  0.506568031067065        1.89075355299208        6.18563741283124     
  0.356659166828633        7.78476186531941       3.784314569266404E-002
   5.89721234445031        1.36854863814983        7.85989817515991     
   3.64354331240235        1.40402888474135        6.24397414393948     
   3.74091645386217        7.76796022530838       0.207364514214024     
   1.98522219790124        1.88116440503141       0.654895636656250     
   7.69293796909306        6.05092028515750        5.86877909845585     
   7.65865239387908        3.84833072491122        7.83654716502459     
   6.06946870434035        5.85774672764255       0.148350429327839     
   4.22334955599416        6.02756799945318        5.94800953084666     
   4.27560050059325        3.73101845580691        7.72967092995237     
   1.95859604586101        5.48101918311546        7.58394368257416     
   7.44811624033709        1.93259380342489        1.97644366204992     
   7.74050346113327        7.85321143171645        3.72689701918924     
   5.98986518789477        1.78875795940406        4.66734572390367     
   4.30058424731886        2.05270348270684        2.09921723535464     
   4.42322447075967        7.75299730091328        3.56139475637944     
   2.04304734367545        1.67132504497524        3.77611400828312     
  0.471771547572609        5.61401771834743        1.95957337985349     
  0.249179098263022        3.90950072672380        4.11798367940439     
   6.21378047253529        5.48514930450227        3.56739759668957     
   3.88809660039504        5.22557753465048        1.89119642822225     
   3.78129602131024        3.85705794290376        4.38489398543991     
   1.91665359535381        6.23463286611853        4.19641784066448     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.878689085373     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.223430295113433      -0.539503886038170      -0.402089182335472     
 -0.830832521887784       -1.24223076141001       0.404929352081010     
  0.118224716835941       0.255682804941553      -0.535362103170424     
  8.015583239937392E-002 -7.747141460730246E-002  2.169829754515473E-003
 -0.162951830809743       0.910657987117496       0.666310518858063     
 -2.032360469079151E-002  0.147379726265417      -0.190637319293982     
  0.602158667877313       0.872508555728780      -4.540419318039941E-002
 -0.283338520131949      -0.255858693699326      -0.389714186556491     
 -0.843212179320207      -1.633223612900659E-002  0.453028425055430     
  0.203103484892200      -0.967760753784726       0.469510364131248     
 -0.317229037104370       0.895245817568572      -0.137116614837784     
 -0.398553343611983      -0.748655778282313      -0.147620894931132     
  0.918444708658567      -8.502361944923648E-002 -0.380093725530954     
  -1.28804157401757      -0.325262276220650       -1.38466788292339     
 -0.601348319612495       0.973642848266376      -0.330337821506708     
   1.71456957327081      -0.621655486088541      -0.470517622406271     
  4.038146175741586E-003  -1.41899095937716       0.167112899164752     
  0.170434007353767      -0.414580058332968      -0.132033400827318     
  0.298208591082992       0.149881976779457       0.180065158888767     
 -0.276979162821182       0.254673142771804       0.132009886873032     
  0.163931570906059      -0.622898409449927       7.164227126623732E-002
  0.590975057534205       0.574105886310115      -0.608830813842691     
 -0.679581310033026      -2.005046493169401E-002  0.521112000016505     
 -6.724544070349195E-002 -0.704731953407370       0.222368623651188     
 -0.174436421824002       0.875306831741080       0.200388718504617     
  0.437648932963973       0.714139809246381       0.145562377787325     
 -0.204027869573932       0.707177075934924      -0.312632595091986     
  0.815160367680575       0.183237438394134      -8.744619576356352E-002
  0.264292651998786      -0.109439881580985       0.573245897821920     
 -9.939591577657549E-002 -0.203573761492529      -0.229763573985489     
  9.088054975620126E-002   1.01523747263970       0.265649675106690     
  0.311265409519288       1.240185844951701E-002 -0.316018372819547     
 -0.623800621925221       8.977839998246068E-002  0.253766449008675     
 -0.178747958338474      -7.621648731022587E-002  0.262053577753260     
  0.477715311676012       0.149828441899998      -0.133753101724785     
  0.838364749225712       -1.14469804455168       0.399028229409206     
  -1.51372405603694       5.791337532138032E-002  0.374120049455954     
 -0.710817499644959       0.918770952932293       0.875524901654180     
 -8.932358161106939E-004 -0.266022455562304      -0.221209976901495     
  0.963959728837767       0.105413936953139      -0.172106984196276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.69182296185334       -33.2172825153843       -41.6388045837134     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.53860198026038        23.9008376510673       -3.77232290892379     
**************************************************
     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
--------------------------------------------------
  2.597271030886074E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11075820382676       0.160056231817700       0.212873258198940     
  5.136834825593316E-002   8.06791286211044      -9.283746591026126E-002
 -4.077992978950391E-002 -4.441636724670604E-002   7.84930060984879     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04718027190967        7.80898240533952        6.00459048722282     
   1.97073052033876        7.83129625956284        6.03208941759359     
   6.19276284971852        4.02237893334711        6.16493168009928     
   6.10089321906810       0.196074188669101        2.09452749334784     
   2.03759018832448        3.66820456561026        6.06597233943077     
   2.01519789477434        7.62409975062465        2.11408387392360     
   6.18164506224101        4.03276039187514        2.06483273025668     
   2.16206374740251        3.83586950351408        2.46234446140598     
  0.131620932828687        1.79711075529881       0.127925847373534     
   3.99206126535598        1.95154952234843       0.237402069814441     
  3.840815724756674E-002   5.75199143643460       0.204636966796312     
   4.01596499427811        6.01439109200268       0.205443697657922     
  9.606347508119974E-003   1.67660452411061        4.04902828518557     
   4.12813465889992        1.75635548816328        4.17238290292799     
  2.486196043441020E-002   5.84140588766001        4.05791434088698     
   4.17571301912445        5.91121226665476        4.06309937824586     
  0.430525387708066        1.71266520383872        6.15797373070767     
  0.538505811287163        7.95597391952477       0.234082437094396     
   5.86899983289175        1.32345560853704        7.74469681867889     
   3.51651183702499        1.65504729953545        6.02529493370113     
   3.54460882615971        7.93215416434496       0.270507609650496     
   2.14510525550961        2.33747934619110       0.545041456481005     
   7.72024627893636        6.11755574785050        6.19400764999841     
   7.67707031128484        3.90020678540905        8.00587034502692     
   6.28603270712309        6.51694200173061       0.597605245816560     
   4.49648537036853        6.08851933766486        6.10391463172822     
   4.47186831154944        4.00428334236625        7.86603779172467     
   1.87570554992644        5.53447248986338        7.67688132365305     
   7.59282918268925        2.18351861929336        2.24989098565898     
   7.64240801690208        8.00661852546422        4.05718844463429     
   6.20002884575857        2.17143479836765        4.73816479247036     
   4.59434087534948        2.11601887482559        2.28286322488426     
   4.26429870438710        7.84253580901610        3.87829168706173     
   1.93949712204372        1.27076230233893        3.81287478305252     
  0.365581371451849        5.56670549036325        2.20317303687788     
  0.638978292801226        3.60717946421946        4.16311043713060     
   6.16420352467619        5.40577986945964        4.03222954245813     
   3.82011422193470        5.65549460484025        2.17507992505803     
   3.79256723659081        3.89135510296355        4.32151042228106     
   2.10123766328095        6.14078449435080        4.15109461306354     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.215650154372     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121978539019387        1.08454440748709      -4.905473051092726E-002
  0.456227252735402      -3.290678702394886E-002  0.140330070779234     
 -0.791252679103541      -0.286913408405708      -0.734289819406621     
  2.681226280996328E-002  0.288921919156747       0.584187991334801     
  0.353324212855487       6.744168130513160E-002  0.701238671233742     
  0.296363935763330       0.267030363081710       0.316597800594315     
 -0.706824674441538      -8.124737384664674E-002  0.486863529396652     
  0.200302763609287      -0.209694958643351      -0.952964477800826     
 -0.774230846815507       0.721320892585008        1.25787265967587     
  0.894279976022842      -0.506514811107570      -0.295173987397780     
  0.322135857460101        1.35977559941039       -1.05401162684961     
  0.574691587204200       -1.02752785768940      -0.525945037343894     
 -0.241491056359482       0.553920231239734       0.374591398493928     
 -0.236699861153755        1.07208852772639       0.247710357504176     
 -0.179283990818324      -0.669237922709651       9.338072213536323E-002
 -0.451390747890944      -0.752930465038214       0.949348166628813     
  0.360142555372928      -0.411843607090510      -0.723684946140246     
 -0.402225666721456      -0.237215492744673       0.140231390297090     
 -0.281159953623759       0.838323380535760       0.764310473431309     
  0.194947769163237      -4.812976518322857E-002  0.520975362914561     
  0.344988049742938      -0.268760006205713       0.185951384708531     
  9.047040915515712E-002  0.224234084155881      -1.284164204064612E-002
  0.791141168603504      -0.266299183205086      -0.246643309707328     
  0.166019024641332      -0.260546205907877       9.352073177553420E-002
 -0.206968499742346       -1.27502754058495      -0.160439275109155     
 -0.839250951028317      -0.134771048829673      -0.215187930102645     
 -5.269685797851996E-003 -0.275218954463217       0.219887427943735     
  0.316124202002419      -0.112250833290648       3.148125908286825E-002
  0.586152628323281      -0.608976670343725      -0.638018515104634     
  0.535121520091447      -1.856720233070096E-002 -0.210925566248132     
 -7.446280191441514E-002 -0.275570548076354      -0.341126755259165     
 -0.642660914484421      -9.635724214073768E-002 -0.344784509398793     
   1.05449753635152       0.197154316075485      -0.162764199803936     
 -0.280085509950376       0.251775567855220      -0.353858149442810     
 -1.995211008102780E-002  0.132180835725985      -0.967969743824273     
 -0.917229310989739       0.326192855320906       0.617239934454258     
  0.272022747571210       0.430379820911116      -0.187953420007048     
  0.111923510896344       0.318015689501429      -0.655231129802884     
 -0.290872527616578      -0.371274059282098       0.116932211412450     
 -0.712680234993097       9.302258064439767E-002  0.951718757505013     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.7276161685976       -14.8959996373705        14.0699207971200     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9618353103363        13.6032228290744       -7.82421553184398     
**************************************************
     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
--------------------------------------------------
  2.597271030886074E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10630376906620       0.161004324200350       0.222203561048089     
  5.138817375801022E-002   8.06995470785464      -9.418373771703124E-002
 -4.077704126041397E-002 -4.441322114101971E-002   7.84874462720506     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04564143904521        7.80489974191783        6.02333241232151     
   1.97238558573494        7.83391413501905        6.02538374642877     
   6.19215104563126        4.02174445604280        6.16524178831801     
   6.10735642248025       0.180682214947039        2.10199324001173     
   2.04069031551792        3.67195854597392        6.06245386296605     
   2.00763261835869        7.63136185595464        2.11070481068716     
   6.18493749482558        4.03118384849819        2.07197091291332     
   2.14287723739404        3.83744340052800        2.46339901484841     
  0.140729583644071        1.80169230018829       0.151747769865171     
   3.97797871027037        1.94909574497559       0.232533637685223     
   8.13729110159957        5.92543904298420       0.425283452201747     
   3.99492426030666        6.01617900098336       0.194935016938662     
  3.211434941756035E-003   1.67796942072878        4.03013562313682     
   4.14412779353557        1.75146799249147        4.19952753629746     
  3.327464676594505E-002   5.84714176197982        4.07202091755897     
   4.16717966311312        5.92341819613206        4.07555954389710     
  0.439421198852540        1.73326433918480        6.14189871388249     
  0.555392215600213        8.00059654807863       0.243851903964254     
   5.86537111308414        1.29247481839606        7.74831217567743     
   3.53281156415163        1.66185986863688        6.03423682024366     
   3.51690640970711        7.94755333949333       0.304448844080198     
   2.14197859926196        2.30597836916266       0.563703621134842     
   7.73073140432251        6.14953225861478        6.19932299180273     
   7.65882987750479        3.89777142627431        8.00823852689678     
   6.27089692497968        6.51386730702461       0.566905204355092     
   4.45477970034885        6.01951722219805        6.11827485159320     
   4.48462196922874        3.99589887623764        7.90422314425280     
   1.86604005275652        5.53029961610667        7.68512357341102     
   7.60210525752937        2.16037687550080        2.23223506226762     
   7.62112749488443        8.02819832866171        4.06098378430188     
   6.18955862149770        2.17320318355098        4.73355610929110     
   4.56078869977241        2.10941727980523        2.26420844696892     
   4.26579939428778        7.85064376682769        3.85800929979036     
   1.93524075396391        1.30081866425822        3.82888800778968     
  0.349539656103272        5.54117963275604        2.20583123145709     
  0.635705976673584        3.60875889691311        4.16267386144158     
   6.18365319790111        5.40051592546521        4.05693229742047     
   3.82386828935854        5.67138066602401        2.15137685112430     
   3.78557094067873        3.86064884972077        4.32731791593993     
   2.11214753252641        6.14850102809149        4.16908096425288     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.198332402870     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.519635439640135E-002  0.887103521006640      -0.133665781090951     
  0.336433244929141       0.170022629961848       0.233686321376657     
 -0.840910727874023      -0.329955404687740      -0.601539000920773     
 -0.306147647948205       0.360271612829014       0.472836947342336     
  0.320153921846259      -4.628281597542460E-003  0.647954419145806     
  0.428549387343358       0.378282865913425       0.480107048950663     
 -0.930228786828928      -8.040362947066591E-002  0.483332122581869     
  0.583544230584139      -0.303080085344207      -0.977104014767559     
 -0.675843154894072       0.931000582478447       0.315402964940055     
   1.12519607470414      -0.555954512650575       4.859047479587692E-003
  0.358113417679286        1.12974395078831       -1.06139326141874     
  0.652646346632609       -1.14473852333812      -0.193453280872088     
 -0.124252910179702       0.688071124258967       0.668127292350885     
 -0.358199642773778        1.24589351003065      -0.372020899450541     
 -0.228350100824736      -0.689789695191266      -0.193683491614306     
 -0.332168797972248       -1.04040825327792       0.597124936970909     
  0.259561186523749      -0.522959735480329      -0.239881840006329     
 -0.497086834593355      -0.699891243722972       7.698983179211757E-002
 -0.315191258541692       0.907600429981919       0.772191709360844     
  0.109120092932067      -0.186515296999216       0.667319448777596     
  0.496530464678487      -0.497753952690438      -0.178386231096843     
 -5.023506532678866E-003  0.457585307054420      -8.312430321563002E-002
  0.828780688067492      -0.298530335106879      -6.691858978090845E-002
  0.250118128478542      -0.264784125151708       0.184627296072764     
 -0.131956355153679       -1.08767960077629      -2.101810010998811E-002
 -0.554065182958913       0.429749816657324      -0.367283430631896     
 -4.077107721902422E-002 -0.271593182615075       5.647229622033954E-002
  0.298846612032832      -5.118090344592922E-002  3.193911516032615E-002
  0.449434910703278      -0.421269154423091      -0.220424592532665     
  0.629299867525765      -0.229756702550195      -0.221749484603105     
 -1.685980763668832E-002 -0.263104231339072      -0.383881519064488     
 -0.352427578427430      -0.150952227223602      -4.339168614174753E-002
   1.03283347099734       0.207792991552605       7.091885563001582E-002
 -0.263183953960497      -3.157899466493148E-002 -0.476622688794598     
 -3.706211435034631E-002  0.330663845862577      -0.948121081919024     
 -0.996037356149189       0.357737687662965       0.618211217145906     
  0.119764863002129       0.485403584085463      -0.204903820918026     
  3.265346504420916E-002  0.280360020287135      -0.233680652094463     
 -0.276407557686485      -0.174429036723058       2.622151853429732E-002
 -0.945121198833947       6.355210621007788E-002  0.830801585024668     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7030658452196       -15.7109162550045        12.1960385086350     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.0232677513785        13.9968530396877       -9.35963397435554     
**************************************************
     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
--------------------------------------------------
  2.597271030886074E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09991117017216       0.160513305092740       0.232807928169576     
  5.141053239683995E-002   8.07180165371839      -9.625922174127674E-002
 -4.077559227746050E-002 -4.441164294902340E-002   7.84846572768636     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04195125639852        7.80053336510090        6.04225180884050     
   1.97361042982478        7.83641693328611        6.01905012820854     
   6.18872261434769        4.02037168951454        6.16548555652750     
   6.11088170379293       0.164981423813493        2.11132839952428     
   2.04401337840084        3.67602366054311        6.05993248196178     
   2.00079846176802        7.63852074011951        2.10714070547217     
   6.18565722771634        4.02799517335123        2.07976264223309     
   2.12547314350155        3.83812488277404        2.46330118069937     
  0.145693430160022        1.80846600365137       0.178240079073702     
   3.96861853726099        1.94486614363581       0.229514646643088     
   8.12381905015452        5.94196577488599       0.430274897203396     
   3.97443419988992        6.01170226396975       0.182705042467138     
 -2.767447017482897E-003   1.68127032041753        4.01478856990426     
   4.15540305363539        1.75235976525546        4.22471000371032     
  3.991492852686082E-002   5.85039105433161        4.08552257298771     
   4.15644564816460        5.93013278744197        4.09175731014902     
  0.452732019193613        1.74519037289384        6.12014896363311     
  0.563985017102367        8.03597879742716       0.253615077917784     
   5.85797851970450        1.27280793988006        7.76471961868714     
   3.55186433903362        1.66713825638823        6.05430165475824     
   3.49661985877865        7.95271262285654       0.337468342433131     
   2.13919538345030        2.27955560740996       0.581276253701530     
   7.75138185959339        6.17330744052339        6.20215389137372     
   7.64044399515125        3.88999834104065        8.01585877811544     
   6.25696476266689        6.49351898829774       0.539579184246339     
   4.40032408992033        5.95930004825574        6.13080467478815     
   4.53936485104951        4.03058694441470       9.786543662289096E-002
   1.85801160651497        5.52246637915038        7.69051828696394     
   7.61441288428825        2.12918602269258        2.21142237498787     
   7.60538693257082        8.04462193518303        4.06069074476263     
   6.18022754233154        2.16945330185611        4.72379044450349     
   4.52353739779543        2.09914296715801        2.24385506584903     
   4.28050027930847        7.86154178538155        3.84305379245097     
   1.92321657768195        1.33030036094497        3.83899499090380     
  0.335676239808367        5.51837765725971        2.19422475662322     
  0.615665133442933        3.61491050853572        4.17169534420827     
   6.20346730731901        5.40387751461307        4.07740803183458     
   3.82817918053313        5.69240387766957        2.12562058928496     
   3.77045196787684        3.82667296825868        4.33415822017971     
   2.11247088302464        6.15666640340182        4.20144858078246     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.152262425334     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.202970355746483       0.765800858651636      -0.193556091765814     
  0.230318769768373       0.331791339117973       0.343936317963274     
 -0.820557016982772      -0.373245023541763      -0.462556702313398     
 -0.609660696863337       0.309915614888711       0.354983463842366     
  0.241847898654118      -6.832056261396850E-002  0.612152745936037     
  0.542831594911449       0.438336500383279       0.625550426403753     
  -1.08181797638853      -6.176676818061025E-002  0.441836219574912     
  0.823680545495207      -0.378242395763879      -0.966026526941708     
 -0.466658939525006        1.04534516540863      -0.784332288763645     
   1.24559006569548      -0.582269283703533       0.315490697011700     
  0.457218148157830       0.816983354383503       -1.06514382431705     
  0.694867076787551       -1.20351799370220       0.201408268613004     
 -3.512020855996687E-002  0.774434137722211       0.920783695480386     
 -0.489674914188630        1.24738395576470      -0.878003644849354     
 -0.190652719540927      -0.727998421050276      -0.623931122720435     
 -0.204155534558213       -1.12131002538831       0.217725226730682     
  0.100106837620407      -0.594891916505806       0.207483360689445     
 -0.558782500944254       -1.11246430798137       2.216535757952177E-003
 -0.281867688691778       0.858151729782082       0.649016978868920     
  2.712895729461057E-002 -0.289870035553676       0.691135009077805     
  0.627063553729777      -0.638071351062832      -0.518364974827684     
 -7.932943645664664E-002  0.648488420773029      -0.133108861321169     
  0.718295493793352      -0.259114270125686       0.183492138631845     
  0.292530088521073      -0.231866383410889       0.211119706522913     
 -0.123870511232865      -0.812094075171480       9.158547440359724E-002
 -0.243594049256076       0.804430288128916      -0.523614982876320     
 -5.836218163241372E-002 -0.242455073656738      -0.146097101673886     
  0.276981907820743       1.614310371524169E-002  4.507160186121843E-002
  0.225961881844670      -0.170683131468231       0.474651099150508     
  0.675421908734278      -0.395282990476441      -0.194907353002271     
  5.082000937409919E-002 -0.184859070471061      -0.373988996075395     
 -8.769277121305118E-002 -0.145960535604598       0.224825305808950     
  0.939264799584556       0.250257321583438       0.295591436095673     
 -0.179851561279075      -0.237793990402506      -0.566510969438016     
 -4.052365386156172E-002  0.495688757345475      -0.720450017097732     
 -0.962645937718456       0.386294563210546       0.488423371264133     
 -2.162677633890146E-002  0.466996525309606      -0.163482951837446     
 -9.274376000540599E-002  0.190620272820556       0.216810591445606     
 -0.209102318057481      -3.734610655385841E-002 -6.969733499098502E-002
  -1.13358112107195       2.592447192202500E-002  0.592508176593006     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4292331794895       -16.5252330643049        10.8101160163708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9968573748659        13.9634445713222       -11.8998063579115     
**************************************************
     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
--------------------------------------------------
  2.597271030886074E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09292737088017       0.159366578693138       0.242469923938820     
  5.143594205827254E-002   8.07412612612702      -9.834225781584274E-002
 -4.077802549565680E-002 -4.441429314271721E-002   7.84893407231473     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03712774567462        7.79716084740278        6.06068189585996     
   1.97573431449087        7.84039873566811        6.01322013438236     
   6.18312934896867        4.01877359598910        6.16539045624123     
   6.11290385628599       0.149388771537011        2.12078979099858     
   2.04714261146571        3.68101671139046        6.05727774557899     
   1.99388318871363        7.64596212602681        2.10387927717084     
   6.18523359176560        4.02566223608189        2.08766580517244     
   2.11032759247969        3.83685598908033        2.46153614369848     
  0.149641740357663        1.81902576980201       0.202550624431037     
   3.96407975726821        1.93714683331548       0.228474461804727     
   8.11032062688014        5.96149081736443       0.431253099159433     
   3.95628107248202        6.00211703885340       0.172491852329454     
 -9.142884806182323E-003   1.68672281561275        4.00478471903073     
   4.16247142575900        1.75840607673600        4.24662849901491     
  4.547920289425717E-002   5.85089433821540        4.09667582965827     
   4.14548382105928        5.93153319961382        4.10834726751237     
  0.467957957431644        1.74496581415832        6.10146751558234     
  0.561523737007720        8.05746868902886       0.267562767452400     
   5.84987124755753        1.26771647828136        7.79090285657832     
   3.57071037009400        1.66955488132777        6.08438265221411     
   3.48420738031253        7.94666777529639       0.363449841444526     
   2.13386704509137        2.26393088853601       0.599118299243144     
   7.78410171059325        6.19106777410254        6.20208757132151     
   7.62619211556747        3.87685322535391        8.02748426321659     
   6.24067991123881        6.46390972975570       0.510568062787356     
   4.34424468733691        5.91250239677688        6.14019599781617     
   4.54931159656827        4.01965797103334       0.137647808097721     
   1.85359148816546        5.51576853101121        7.69699780091021     
   7.62810263685464        2.09443732264178        2.19683599868000     
   7.59795520071313        8.05565732200935        4.05383143815055     
   6.17421757640332        2.15878571539295        4.70615788658710     
   4.48715192111901        2.08625978919287        2.22701858944806     
   4.30667190816588        7.87858390317331        3.83348790285777     
   1.90437940422683        1.35532294247367        3.84109498502383     
  0.323230678299431        5.50143133224974        2.17337846706487     
  0.579811739474242        3.62554445631129        4.19006641525585     
   6.22110839413130        5.41466945239196        4.09578707246476     
   3.83154246735635        5.71644746930555        2.09801642899442     
   3.75130529332599        3.78965570658789        4.34151457028001     
   2.09950356179869        6.16688355267753        4.24335933078187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.095397858859     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.214443632270913       0.721614999987592      -0.234401550454475     
  0.133345869518885       0.421655272727138       0.486864652447807     
 -0.754460098135304      -0.430986807030905      -0.311882593448620     
 -0.861986139332906       0.224138259969490       0.271343428203376     
  0.138732343498775      -0.110188082145734       0.643103268110165     
  0.630473676689209       0.469417860135427       0.720105327595733     
  -1.16849755795363      -6.674405178531807E-002  0.365161114535524     
  0.939901449970342      -0.443022048567178      -0.928660189309509     
 -0.209175363357279       0.949828298577332       -1.76912100546131     
   1.24475175164447      -0.552532884696779       0.640892773512932     
  0.612085322071323       0.488747689238846       -1.07547093854778     
  0.698406766280048       -1.20193054455924       0.531749036250514     
  4.074929582860254E-002  0.760105766363759        1.09110663812076     
 -0.611325482154907        1.08959175127143       -1.24778159061484     
 -0.111117104450563      -0.734471220811647       -1.05643177675744     
 -0.110538498711510       -1.03438735988032      -0.107742295359826     
 -7.039688239003042E-002 -0.604127660459298       0.475810389001242     
 -0.588198189551234       -1.36568458365443      -0.113356180519376     
 -0.213969712314404       0.701015223920990       0.415482840951353     
 -5.044344844424579E-002 -0.346744883830934       0.568653391426180     
  0.707544427313691      -0.647771383540305      -0.798447159731485     
 -7.555301595160693E-002  0.750264010417882      -0.190247663216236     
  0.469209497349001      -0.166932472709820       0.465324003568867     
  0.281462205436162      -0.128560066148578       0.171029204836425     
 -0.135402023519747      -0.517186135377596       0.170170019961394     
  4.316213682561828E-002  0.980783444395405      -0.676029316105369     
 -5.151965834618885E-002 -0.194679116591542      -0.362868143726828     
  0.238369343628175       5.245358417892443E-002  5.623227282768211E-002
 -6.638931732505977E-002  0.144383398557298        1.26987070350434     
  0.687688034287454      -0.510963468418689      -0.115403504654649     
  8.331276675091444E-002 -1.663237488977471E-002 -0.262727341713454     
  0.127219849216090      -8.419922942000921E-002  0.399957765537940     
  0.797333437755386       0.332583669191051       0.511128739618719     
 -4.024784499715144E-002 -0.339950136436577      -0.602108857602665     
 -3.758565794713154E-002  0.593769296910815      -0.383466110822254     
 -0.819163054822839       0.394398792565026       0.280768177819022     
 -0.198135194964300       0.399884982818603      -0.110498566953057     
 -0.221536055268049       5.636679750947215E-002  0.724388232076588     
 -0.125536058353417       3.333400990884870E-002 -0.150885631667029     
  -1.13153822853532      -5.733833512048409E-002  0.260161524344119     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.40998010500748       -18.0394755694812        9.88708950996351     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2718464798111        13.4915665987067       -14.6290538329476     
**************************************************
     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
--------------------------------------------------
  2.634278499599782E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08605598364240       0.156736797960099       0.251124369124129     
  5.146550854049844E-002   8.07660038107454      -0.101047824374641     
 -4.078543819895634E-002 -4.442236685333358E-002   7.85036086576112     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03254229142862        7.79458696326934        6.07810358794599     
   1.97791406261682        7.84579433437404        6.00834689958230     
   6.17638062289570        4.01515410640195        6.16545700037853     
   6.11339218775560       0.133515295037618        2.13032194856836     
   2.05032449238948        3.68593186721504        6.05589089482756     
   1.98801223531819        7.65299369585971        2.10054240248835     
   6.18238100508901        4.02261771384509        2.09460585547396     
   2.09809586388480        3.83418232424974        2.45872238982176     
  0.151178810008482        1.83360080439467       0.217644925738778     
   3.96528923659382        1.92470605950815       0.229937039861738     
   8.09722396814748        5.98239547641727       0.425030219043175     
   3.94172145984671        5.98501249150889       0.166476161167589     
   8.07137627866047        1.85151778069456        4.25171703115972     
   4.16511106795007        1.76712959882749        4.26190418655578     
  5.114288273488733E-002   5.84927010117851        4.10412714835246     
   4.13581130101186        5.92727961289350        4.12430858196302     
  0.479745140037259        1.73199879843460        6.09127301813694     
  0.548040558260368        8.06074763908916       0.280090379302920     
   5.84308586481261        1.27472084770687        7.81963712831970     
   3.59074392700239        1.66913946528988        6.12542139341979     
   3.48217156566708        7.92864357187218       0.375138700301590     
   2.12617449224066        2.26337090658220       0.615421786435926     
   7.82538389260512        6.20407400570915        6.20321172964318     
   7.65979426974858        3.89894060872416       0.191752040294664     
   6.22121850052906        6.42641902987811       0.484884441082862     
   4.29143491003623        5.88219336981460        6.14259840191418     
   4.55960708618887        4.00101071103233       0.170991847568963     
   1.85169479702233        5.51294934363622        7.70390638464371     
   7.64086553747525        2.05903157152258        2.19808104946422     
   7.59836640004615        8.06087469090325        4.04711764187035     
   6.17201133217870        2.14292537237574        4.68537085014852     
   4.45112746759292        2.07372294147499        2.21326304252297     
   4.34216986250064        7.90048954463663        3.83380015582219     
   1.88378767930802        1.37850303642827        3.83267018024896     
  0.310848660668398        5.49348145123017        2.14732404394167     
  0.530340347675301        3.64238598897211        4.21493273497160     
   6.23016089774123        5.43042774868692        4.10942776700862     
   3.83339623053505        5.73974478926749        2.07794377391941     
   3.73228980065739        3.75384919129767        4.34695309705314     
   2.07183218811001        6.17528374283684        4.28870391922712     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.118277849804     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.170186363270465       0.721168822553937      -0.291350659427298     
  4.965809448178293E-002  0.426308840361266       0.661349770925994     
 -0.641767133217731      -0.488248777272316      -0.178236054203418     
 -0.997284361860059       0.156754923588548       0.251324331155664     
 -6.513561824161834E-003 -0.125931033763092       0.725361978127042     
  0.658792614929483       0.495382353160387       0.713191755042909     
  -1.15218047604521      -8.891204611720972E-002  0.276678275787815     
  0.919105057153303      -0.501556807569060      -0.899170762112138     
 -3.415735388629181E-003  0.571935901548847       -2.30431732581863     
   1.11862462113535      -0.448113791275722       0.977175517995338     
  0.792569828958518       0.188108811326552       -1.01682414382127     
  0.707051166193390       -1.12870854181308       0.703198122993096     
  7.593311287380136E-002  0.643591775422541        1.15945708354046     
 -0.695362008108234       0.825558739587266       -1.39727409104322     
 -9.782953632264943E-002 -0.696788890808760       -1.39664137170508     
 -8.933445422975923E-002 -0.825182300657220      -0.350610082908540     
 -0.186109450051450      -0.530666081125083       0.564659026899111     
 -0.579770527753458       -1.35000799945867      -0.220921570418932     
 -0.118886436826905       0.480075508046029       0.187565008354322     
 -0.127461248900189      -0.342347771383929       0.238199564744785     
  0.702009246843821      -0.515497425332817      -0.936253865744813     
  2.361151682813082E-002  0.722758836057514      -0.265494747990745     
  0.131815667975467      -6.553099929461143E-002  0.705962020800831     
  0.204179389993579       7.704333647271888E-002  7.228301924645728E-002
 -0.140921595256685      -0.259427362461842       0.187855941269383     
  0.273515564914767       0.971483993119614      -0.688823936362813     
 -6.587279378691574E-002 -9.978674018619621E-002 -0.550216311767103     
  0.204640996525554       3.180520272953628E-002  5.433032083514945E-002
 -0.318485766509865       0.435476511252784        1.76582432325016     
  0.678714629972890      -0.576467261833788      -3.567125478277758E-002
  3.024605922515424E-002  0.198236771830031      -9.555129864635344E-002
  0.275255873939884      -2.850824852240507E-002  0.486167234403532     
  0.616478789794491       0.324085547630693       0.668109678693541     
  0.147738802079179      -0.352184351685600      -0.566351116464254     
 -2.056843430995710E-002  0.615553501381091      -5.132468862076428E-002
 -0.584106872345675       0.348225770036196       9.401528390204941E-002
 -0.369411910213624       0.327651238995031      -3.554360313103047E-002
 -0.334032462895593      -8.659162070170366E-002   1.11668758488147     
 -3.692033741136579E-002  0.121578476307041      -0.193658767514845     
 -0.861801466993402      -0.160778526304574      -0.124518827761351     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.88079191958915       -20.8077390984928        8.57604750834068     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9752674161480        13.1999925371506       -16.4157138071778     
**************************************************
     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
--------------------------------------------------
  2.634278499599782E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00651362365690      -4.464760899061146E-002  0.244202411553940     
  5.024203827599828E-002   7.92946408304482      -4.379794689618681E-002
 -4.138226184607607E-002 -4.507241059797237E-002   7.96523718467339     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03938492151117        7.55502343004584        6.09219493210667     
   2.08631229743808        7.43309360002786        6.24147691696228     
   5.95989058918207        3.63406115364466        6.09761531761371     
   6.07937164366569        7.59563481295587        2.19336398749528     
   1.91952801314978        3.37877599475865        6.23698531903143     
   2.03006956959913        7.18859417636145        2.19224135749398     
   6.05293743108683        3.64159711076018        2.10977351083170     
   2.04096693077338        3.35457867696333        2.41656366382619     
   7.99882862295135        1.56282955145304       0.418642402483736     
   4.01590088489552        1.60645185091991       0.370753256572564     
  0.172620215606349        5.41566642578346       5.805699889127572E-002
   4.04486393165446        5.48925117749761       0.298242009661498     
  6.863569276181121E-002   1.58246869113372        4.15748819421307     
   4.06902301807732        1.49040640213786        4.26706761716431     
  6.749373288170642E-002   5.64367720651092        4.03618309373465     
   4.02625085672856        5.44573410008309        4.15084379616831     
  0.423041172042562        1.36565698943385        5.98904655344698     
  0.403185924644723        7.33665854696818       0.148619769804069     
   5.96251628293815        1.11007906225963       0.207004094924456     
   3.63268663937786        1.20594625345991        6.25653215839438     
   3.71212938904372        7.57732824015172       0.515987254324729     
   1.92368254246125        1.90768014877326       0.358317506520454     
   7.67464230553499        5.44614747553859        6.18318385889332     
   7.65206142499219        3.45158331763371        8.05126410193064     
   6.08896779089144        5.75513005025685       0.794621210083293     
   4.57503537620533        5.68000941722234        6.12267917520169     
   4.24716710369348        3.45161315240891        7.99522396636531     
   2.07232801754753        5.21707995575550        7.80079762026242     
   7.58737333941399        1.59110635561655        2.42408867924133     
   7.74822368105078        7.46737564104995        4.10053561120155     
   6.11221176788544        1.72790671682752        4.66648053800085     
   4.31262773280448        1.82997150717766        2.36435477700497     
   4.51019855957977        7.42493157432339        3.97971121941224     
   1.78979364063056        1.26374920135922        3.80126774296147     
  0.389603086035383        5.35640434226230        2.15769596031372     
  0.455656149848988        3.42881247510214        4.32004463806806     
   5.95656434212683        5.09370197546361        3.88296544243023     
   3.50570518428058        5.26656560989764        2.30501967927355     
   3.60227197383647        3.41746797240636        4.52185746900874     
   2.09922409300042        5.93377485523965        4.45805374490344     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.494920422483     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.129779032785973      -0.298951206158620       0.240476269653975     
 -0.157739676775554       0.190676924710011       0.705701361886589     
  0.178668498194105       0.436188635881595       0.303406500383230     
  0.135856942526903       0.261563841707059       9.646060324018857E-002
  0.559088744328488      -0.403485951274735       0.255891842008288     
 -0.328708388161261        1.13633712881140      -0.122283052838627     
  5.043369230706081E-002 -0.580122003161209      -0.178591749547906     
 -6.993088915054192E-003 -0.216301860768316      -0.264306010562849     
 -6.166633074839269E-002  -1.28314898964795      -0.358344090204159     
 -0.586736093468000      -0.920946753035770      -0.898916823914789     
  -1.49137632430817        1.20827389366005      -1.251889085396244E-002
  0.620273471427505       0.451287798270433      -0.729123806463706     
  -2.10973678431203       -1.14686961887232      -0.936478507751824     
 -0.611353076088412      -0.231475957495319       0.356686383404870     
 -0.451968927287579       -2.09966256410834       0.916155610831982     
  0.154140299080855       0.410744937695379        1.32291061838042     
 -0.473450407750847      -0.319848119024794        1.11225910901577     
  0.229000489911985       0.780542696995497       0.206428417232111     
   1.02074603173961       0.316212172575014      -0.640670202068022     
  0.603557616638525       0.215268437061913      -0.649839257394233     
  2.110895877147330E-004 -0.505199602734713       4.520342427994083E-002
  0.268227854631525       0.257986394316048       0.619895227435554     
 -0.101996097599790       0.706157028010238       8.440003648249607E-002
 -0.182763297808100       0.318983110590127       0.160890891540739     
 -0.310707247859500      -0.799097187102721      -0.530943088333604     
 -0.674165789206889      -2.403489710347081E-002  8.603156772482236E-002
  0.568418884275553       5.026048804679614E-002  0.112314004415823     
 -0.116943307514284      -7.372623241989209E-003 -0.286918511434716     
  0.453094705258476       0.904360608020010      -1.527856443933015E-003
 -0.324971935894363       0.749901623979893       0.271117418946019     
  0.199615112723946       0.306391062274134       0.640376905046844     
 -0.164496227528812       0.290939612134894      -0.253616094312756     
 -0.483551484058314        1.12823327999293       0.129943395098134     
   2.37761944468922      -0.616098815515089      -0.804758790995784     
  0.355951747174914      -0.493093786415465      -4.512088862440891E-002
 -0.459307542625468       0.919236693852038      -0.520958481123877     
  0.357730100046759      -0.317910127692830       8.366390762020431E-002
  0.536574827681078      -0.374410119669374      -0.203850577261432     
  0.216271130262846       3.456220305365311E-002 -0.113783191218672     
  8.971992459941511E-002 -0.352238014452004      -0.184712981828011     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.18900901328694        8.86834787577195        8.42112529982377     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.10451338036355        5.17243432213057       -25.3881039253304     
**************************************************
     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
--------------------------------------------------
  2.634278499599782E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99726509733384      -4.818148284051932E-002  0.239584496895821     
  5.018551263263459E-002   7.91861661318044      -4.610353945984998E-002
 -4.135908168653134E-002 -4.504716341180549E-002   7.96077547908951     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04190249360222        7.53557436577382        6.08262839001871     
   2.06637134827245        7.40308181526415        6.24187353043644     
   5.95627859271925        3.63476587041477        6.09196564704141     
   6.07832395065968        7.58559974053485        2.18141776489750     
   1.91768636944407        3.37064371889490        6.23512235315933     
   2.02569793852269        7.18543755082489        2.17722662587316     
   6.06380062170641        3.61492777245427        2.10075054615093     
   2.03010328131020        3.35178076622621        2.42229535744466     
   8.00199104102896        1.54486833802463       0.399496352720913     
   4.02200947812266        1.61724141517945       0.355246964144821     
  0.178611976308957        5.41369595297600       5.260113767158067E-002
   4.05149943936629        5.47468517152738       0.304599261998603     
  7.633215678792253E-002   1.59392639619011        4.14281499213568     
   4.07004719704869        1.49941704914034        4.27271920790968     
  6.401068177324878E-002   5.63730020328674        4.05114525133298     
   4.02203963711252        5.44367855579210        4.15760493190850     
  0.429035033070010        1.40040496392042        5.97266755086635     
  0.410511941124226        7.37227048648941       0.139966531560563     
   5.99345668695126        1.06606170143759       0.225087305126049     
   3.61533069739999        1.16627298590345        6.21464032834573     
   3.71328458731490        7.56091313396642       0.479741042386247     
   1.91994981673769        1.90995566075287       0.343580472568296     
   7.69053682351087        5.38828221122963        6.19179417314250     
   7.64903210241442        3.45786172859618        8.04870485323184     
   6.08107812952117        5.74303965087105       0.771874831966092     
   4.55519384160814        5.64108518019912        6.13315471482260     
   4.23252788266833        3.40198263544045        7.98130217549528     
   2.08345252961687        5.21110971693252        7.78088695124099     
   7.57834024271611        1.57863196138964        2.41128089531255     
   7.73057961917604        7.43031247814352        4.08659001645495     
   6.12560470396718        1.71708369818334        4.67355829773338     
   4.29519079372791        1.86496097081936        2.34260431226236     
   4.52580673293693        7.39876761698362        3.94988260558074     
   1.79236250657455        1.25382140759176        3.82483204385078     
  0.395365495593509        5.32711039411506        2.14165704603096     
  0.466291433651801        3.43074489874609        4.29776826816588     
   5.95925396147837        5.10657128859962        3.91060735044507     
   3.47956553795622        5.26232166463084        2.31751066673119     
   3.57503597564689        3.40674777903065        4.52888892490834     
   2.11129719280756        5.88276709543819        4.43822877943492     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.389922292568     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.995380045834941E-002 -0.328547976464413       0.220969211212869     
  5.624986324205546E-002  0.244342018450763       0.521358190177770     
  0.181362671844819       0.335189426828083       0.292846219329978     
  9.435360913836527E-002  6.315486810649866E-002  0.126777322989030     
  0.537491742161425      -0.336888476582526       0.205712612071670     
 -0.218054743771143        1.00628487657414      -5.024260072048947E-002
  1.040826139127708E-002 -0.275861138031999       2.222485356386198E-002
  0.149326213669852      -0.157950482269545      -0.372141115492016     
 -7.864381391294166E-002  -1.07386418293721      -0.333555137949588     
 -0.710283623651033       -1.67893049435974      -0.815132426360287     
  -1.44622998681632        1.24338038450259       0.132712710276224     
  0.498672072651653       0.393037404755722      -0.752279479988897     
  -2.21028407131426       -1.33884735201318      -0.739101816948120     
 -0.626088331233749      -0.426321336245108       7.690885399503377E-003
 -0.221795704450636       -2.41796710959157       0.385863937557551     
  0.211529666876409       0.225040193260084        1.19295767590239     
 -0.578955954573677      -0.532923451565760        1.24152163594987     
  0.198929529341571       0.344368973775337       0.173671170273987     
  0.776093183667248       0.583494950342100      -0.882115571530319     
  0.786906508172721       0.318847465600121      -0.340705394014008     
 -7.774154630648278E-002 -0.283516549300787       0.220611523576869     
  0.219373105394924       0.211533304686163       0.636702021111831     
 -9.701439549501903E-002  0.985180768804406       0.188824500146388     
 -0.256781203527110      -0.108064006389181       0.260458323772802     
 -0.291227766919558      -0.846979489917090      -0.441365938656660     
 -0.539404691218323       0.188353880205089       5.304643185955599E-002
  0.765648388648548       0.689195416439895      -1.255765944100997E-002
 -0.184683833293552       0.110237520800796      -0.157401678959027     
  0.540261579239897       0.967006054750783       7.300950241265150E-002
 -0.193809143868530        1.08753751767481       0.383667909314821     
 -3.477211007389365E-002  0.344160295497790       0.547796303286162     
 -6.841782306126158E-002  0.143940602425308       3.997835472574803E-002
 -0.616649530485506        1.28210300245410       0.296076132952424     
   2.43796965347174      -0.698492918986738       -1.02843213609014     
  0.246614630140262      -0.286955707806726       1.600159150058937E-002
 -0.577618757408994       0.968375911845900      -0.523477157258663     
  0.180071227050407      -0.641484431274267      -0.162577333771068     
  0.731778150092480      -0.368619083456484      -0.529809022463101     
  0.475632155127556       0.120816673402803      -0.181642216400349     
 -2.045391086141486E-002 -3.984144182592425E-002  8.003947751002961E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.3293789593244        14.2790608954134        12.3174693168603     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.27330765163806        4.46166258444319       -26.3944016763428     
**************************************************
     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
--------------------------------------------------
  2.634278499599782E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09358720026770      -2.245571713659431E-002 -0.215288594973603     
  4.957506734332430E-002   7.90464278858612       5.512466294560639E-002
 -4.140911296402094E-002 -4.510165608839406E-002   7.97040547419453     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54015629433611        7.28248787570828        5.83128832261610     
   2.54740938489168        7.15163128827604        6.40072079551663     
   6.44271422238692        3.48028577957336        5.98413706691634     
   6.59946572997038        7.43702870383871        1.92915618715599     
   2.49927282622066        3.15449616514858        6.26172567903163     
   2.63848970636021        7.02871018946170        2.08325349605125     
   6.43862279308593        3.31151421398328        1.98284689658452     
   2.32775410165797        3.18175151724358        2.35658633567418     
  0.415237010106955        1.35203545589666       0.119398651741465     
   4.52786169885268        1.32380726030540       0.104684399820116     
  0.632656720500632        5.29089099306863       0.168852177387679     
   4.56411573712291        5.32506863384507       8.692334748114632E-002
  0.400714870676091        1.28046718740835        4.24249546065489     
   4.45951619738837        1.33370559864399        3.95124640677970     
  0.411308361040054        5.23756330632052        4.19585826279961     
   4.31398836254573        5.28160564364553        4.06657315360474     
  0.913371269803674        1.07295095628748        6.16439712304434     
  0.908129447994974        7.27891744225793       0.406782222305695     
   6.49049221400126       0.978376936662870        7.74785147717181     
   4.07962742259011        1.09707306117804        6.11168154480240     
   4.20768977496523        7.36971220254868       0.432997288565827     
   2.52750051127957        1.90730342185373       0.322803947048402     
  2.309841490364750E-002   5.50157689198233        6.20434432815828     
  8.335926249493010E-002   3.20884488621838        7.87179300489221     
   6.33299417654306        5.62382239703055       0.587053917498363     
   4.85469411574681        5.58784787311994        6.01126239612830     
   4.87061062159758        3.24307631327699      -7.992141908923756E-002
   2.54679867126260        5.03609549220965        7.69508754976631     
  7.540197497624393E-002   1.52762382884455        2.12069869128484     
   8.09150825598681        7.23009920807673        3.93818008820695     
   6.30780437281403        1.68152843974757        4.27732118671448     
   4.87261919041040        1.41301041219613        1.92598229940968     
   4.72530176559513        7.15335056744359        3.67729045815210     
   2.59001995417592        1.10041708218615        3.57189579075164     
  0.801608837171482        5.12620430926942        2.10141653332494     
  0.755362293617294        3.22739177703685        4.36538918860847     
   6.35885911329168        4.85660990867672        3.83139977573172     
   3.97909036755055        4.93748821167757        2.09818633455121     
   4.04743595863462        3.24047230669363        4.40205190335784     
   2.52356077195459        5.55175564713123        4.57574407844963     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.478617255641     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.234441592163961       0.191100052597789      -7.780432211337189E-002
 -0.159829365296035       0.440420003241746       -1.10114238089601     
 -0.165502250669923      -0.258030582436848      -0.564010991920826     
  5.996680510034212E-002 -6.014649554996780E-002  0.625719525393727     
 -0.222636495597257      -0.527120860600039      -0.512971562634025     
 -0.736125006520386       0.672520345475109        1.55830061925074     
  0.238993468261255       0.414465726769616      -0.181719353406265     
  1.931848449545053E-002 -0.266156579960276      -0.386569678165297     
  0.874614375510499      -5.301144290669226E-002  0.440590216758017     
 -0.407482617100303       0.980199492606398       -1.55844720281629     
  -1.72591354752275      -0.374571878139570      -0.137248836986671     
 -0.859908612340442      -0.732237941159320       0.271885657201707     
  0.355707809810471       0.214806580754492      -0.790473000547754     
 -0.718686635448803      -0.482839806369858       0.734934720958895     
  3.835746940746596E-002  0.273936167122232      -3.719338934954219E-002
   2.03550791168292      -0.947646451574471       0.298644377025002     
 -0.651900455778581       8.044850946004415E-004 -0.255172786285638     
 -0.172436131452557       0.429143431248247      -0.213116954107006     
 -0.422434643493678      -0.634232414520710      -0.596183860222149     
  0.289361643654265      -0.434362188939714       0.206435522164780     
 -0.143694658887722      -0.787527264727661      -0.649842413771711     
 -2.506075314509025E-002 -0.747691351600331       0.501448714156761     
 -1.169693164861600E-002 -0.318530056321217       0.848256221567712     
 -4.697523638326662E-002  0.986797214943925       0.106454898882023     
  0.991202345775880      -0.819222430788893      -0.600947945840102     
 -1.200488430549434E-002 -0.226206420469775       0.461827725226505     
  0.469947506061723       0.627270181898087      -0.459595740112025     
  0.808794528361702       0.440679466596084       0.149007440906603     
  1.725843908732486E-003  0.132981413041437       0.643748234270511     
 -6.336398394859062E-002  0.507557437498695      -0.456132140921088     
  0.820635077109745      -0.365739035837607       0.297480288453273     
  0.436661807355560       0.749301258121440        1.11770973350219     
  0.382378530728481       0.469908190610696       0.276257414352470     
 -0.468882561902905      -0.524975575847440      -4.774402117515941E-003
  0.116643890072963      -0.199731032007817       0.674849618257995     
 -0.130506447492669       8.517737723337842E-003  7.350472852963794E-002
 -0.241827682360666      -0.181403047790232      -0.277931749619421     
  0.165349761399406       0.231155887949553       0.518903762546208     
  0.138143029226842       0.904911529419510      -0.454241753471472     
 -0.613208389352073       0.266856601751006      -0.517364419357951     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.78063376134234      -0.161669981256995       -3.11854272562372     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.15691852758686       -6.73412155064525        11.5797310874954     
**************************************************
     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
--------------------------------------------------
  2.634278499599782E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09734774973982      -3.612513222246376E-002 -0.227848558974532     
  4.960694067637452E-002   7.90161997939347       4.525191731720015E-002
 -4.139909602305557E-002 -4.509074591441985E-002   7.96847741837685     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54704397892639        7.26713070713641        5.81497081226236     
   2.55656175760600        7.12893637040503        6.38568318129514     
   6.44265327885638        3.47714724839211        5.96452722940626     
   6.61783445636499        7.42274723853511        1.91522732721623     
   2.50198935989569        3.16003101080525        6.23827216919789     
   2.63283678677962        7.02773302484630        2.08068838922902     
   6.42635256218087        3.29855988957173        1.97166574334502     
   2.32254233887274        3.17472720453875        2.34855593096434     
  0.424553528371302        1.36713819636128       0.142765223752855     
   4.56242147008074        1.31495227056797       0.105826964895935     
  0.631309886788433        5.27780093066922       0.159230051933622     
   4.57616668676206        5.31385322097712       5.502037027114443E-002
  0.414138141419830        1.29812189439892        4.23400064682005     
   4.47741371653159        1.31328927526267        3.93634323617971     
  0.414989960035543        5.21035123371881        4.20144944239984     
   4.31837376639076        5.26335509951915        4.04551702658285     
  0.915834120677288        1.05140595988654        6.19002953543299     
  0.944835108957984        7.28575471932484       0.372683351012735     
   6.53606077270481       0.992625699844324        7.72693707185843     
   4.09932842815921        1.06756799721548        6.10626910124422     
   4.16929612842840        7.34019856761587       0.396800582039029     
   2.53243550802509        1.91933514865915       0.293937231650769     
  2.230014149650208E-002   5.49589462289285        6.17691860476581     
  0.116198940600781        3.18303832127626        7.88011384052967     
   6.33687187528632        5.60095166369150       0.595423072922581     
   4.86275720824450        5.58161402707223        5.99012684547302     
   4.86938941444526        3.24592270032704      -0.106920949190352     
   2.57870091531259        5.03373533657021        7.69228098830428     
  0.105818690248005        1.52585475494486        2.11349227397104     
  5.169905662959749E-002   7.24502921304228        4.12689398778017     
   6.32829043592240        1.64286905010573        4.28661089379564     
   4.84120794544160        1.41518550777278        1.95524240763712     
   4.71226195330193        7.17126186649597        3.67709385889877     
   2.57250133867957        1.08108336931685        3.50939715165217     
  0.839770916584597        5.08674842330103        2.13033195375630     
  0.762303731780230        3.20157295339042        4.38370450819986     
   6.38086189284663        4.87486675157679        3.83860332793390     
   3.95251364329942        4.96960445059733        2.10467715066279     
   3.98218461198041        3.21849358872007        4.40133041000445     
   2.52837578975083        5.54373455347140        4.56095504843684     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.360652586955     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.026219033372019E-002  0.339866284380388      -0.241571229316491     
 -0.216150750824733       0.691181738969032       -1.03821446329495     
 -5.705320813509984E-002 -0.406524402692711      -0.389678372771486     
 -2.634761308127091E-003 -6.953938669007120E-002  0.729932683142184     
 -0.283424675838393      -0.723892893651731      -4.556008506367197E-002
 -0.812772910915265       0.613505347816665        1.44714694303551     
  0.329772643261875       0.500301161517880      -0.222548322658908     
  0.216357672457294      -0.320372139855880      -0.591649418366865     
   1.35100216072767      -0.423670013742942      -2.955912665094579E-002
  -1.03045467755619       0.606900040907043       -1.74229979684340     
  -1.23934825300834      -0.318821926471226       0.125737686234307     
  -1.07385595600981      -0.608641747710673       0.575198169703238     
  0.382151245196110      -0.486814885852992      -0.454090461239111     
  -1.33195481510048      -0.485393206841140       0.929047799506487     
  0.207232520175069       0.554080274014269      -0.218059223834984     
   1.74360961330378      -0.547900683757939       0.417629837053386     
 -0.803710473580413       0.172289181221237      -0.416380460242470     
 -0.459557096249358       0.342450381205756       2.007120839682758E-002
 -0.184137606873022      -0.761897083907535      -0.386098436347910     
  0.417631861164105      -0.322454586849115       4.115676730754884E-002
  0.392163644412861      -0.634460870701700      -0.537664575430280     
 -0.487016734718334      -0.691690573575524       0.675225893970829     
 -7.512047692752043E-002 -0.425786819368890       0.893265515074510     
 -0.389498784608393        1.37671638766398      -1.728989071085469E-002
   1.07105944766856      -0.763626703714285      -0.582486930350295     
  5.225983975573537E-002 -0.319995817063228       0.239107707345163     
  0.683050362698544       0.841873577772549      -0.285117753366731     
  0.482386119561557       0.327955671100926       5.088322799225269E-002
 -0.276055685058482       0.212827680882164       0.554317305703974     
 -0.260822510134077       0.452256254750640      -0.450059566234905     
  0.714427353139654      -0.164076377802100       0.157091572735543     
  0.824584382257655       0.745650351803733       0.648997480428555     
  0.605339332946021       0.140506196891438       0.248864222452291     
 -0.123570042901371      -0.386971816228922       0.420891200816148     
 -0.325645139628783       1.290171636765455E-002  0.484069625732069     
 -0.232436717081961       0.475933973480418       2.661459218721759E-002
 -0.492480085922391      -0.469514017421345      -0.529539038298314     
  0.476932506127701      -9.594124541076841E-002  0.651519110404539     
  0.771611616670916       0.862527671094307      -0.704041350704855     
 -0.515215799574435       0.150509820740183      -0.476389000270422     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.90279912864070        1.75801964410163       -2.47459020005753     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.21973326870622       -7.08181767059647        12.4479162422164     
**************************************************
     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
--------------------------------------------------
  2.666254574294619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09980932065029      -4.932391823675723E-002 -0.240212043978950     
  4.964173587524337E-002   7.89870868340630       3.494920532328458E-002
 -4.138777080868896E-002 -4.507841080538569E-002   7.96629754674599     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55324168445312        7.25266317762323        5.79806153739826     
   2.56474482808471        7.10774864975985        6.36913071960676     
   6.44210865120643        3.47417456555658        5.94438583859274     
   6.63403289490263        7.40913639344295        1.90230774877217     
   2.50426933845126        3.16449606095275        6.21618899859430     
   2.62537240379570        7.02858024568337        2.08008231690312     
   6.41408524300639        3.28678931775391        1.95923125738964     
   2.31736476723996        3.16762847262734        2.33962947538117     
  0.440685198933181        1.38167261575083       0.164679052832721     
   4.59260745577330        1.31107099167170       9.881205025101147E-002
  0.625449433688149        5.26071780134422       0.149024216135017     
   4.58361320938369        5.30003420781189       2.454451599102899E-002
  0.429840798261234        1.31255472461921        4.22354675966758     
   4.48752365767068        1.28880203794574        3.92647107702014     
  0.417744737425373        5.18792864809528        4.20536643533579     
   4.33005394426249        5.24129467782395        4.02687581674228     
  0.907753358582026        1.03197597890604        6.21120625738730     
  0.976223579081665        7.29116255985403       0.338373781461274     
   6.57668631319070       0.993061348036787        7.69569514083323     
   4.12417490203790        1.03298431381506        6.10243797595923     
   4.13733223964633        7.30123354670989       0.352550749421491     
   2.53050930992424        1.91923459850496       0.278134040696949     
  2.211636019955980E-002   5.48690879369104        6.16201002479072     
  0.142419477385154        3.18408695315832        7.88630673300970     
   6.35217913151738        5.56601457451162       0.592854975362942     
   4.87512442505173        5.56863869897619        5.97771448172465     
   4.83804604768124        3.21517328684366        7.82458426393925     
   2.61524764074019        5.03528981918268        7.68884934958755     
  0.133948070158592        1.52750179599032        2.11664328537801     
  0.104571598120867        7.24029359147560        4.09329113431774     
   6.35733734555630        1.60188832615968        4.29786507278060     
   4.82122932523626        1.42949668665739        1.99445302151826     
   4.70995860078844        7.19699592542855        3.68033395632253     
   2.55043230900608        1.05358906596582        3.45518486506885     
  0.874377999713167        5.05059874611630        2.16877037444526     
  0.765661840552165        3.18097452034489        4.40144663592193     
   6.40092289926096        4.88864818509385        3.83789637653313     
   3.93087716025619        4.99556514899293        2.11702622523629     
   3.92604064598945        3.20415473905889        4.39025402643275     
   2.52038754127471        5.53849399414751        4.54212675970315     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.222182943682     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.587922252938984E-002  0.482869855131197      -0.344291162636103     
 -0.332667970883340       0.829269017841850       -1.01996122933738     
  8.155870390842795E-002 -0.536970905484838      -0.252077708491933     
 -2.078025247212048E-002 -0.183666572942982       0.747049773003382     
 -0.346461970340601      -0.786444247381886       0.320847859932021     
 -0.857187778081242       0.414987616374448        1.25317385420635     
  0.456836485789009       0.641078066917681      -0.248381132024247     
  0.411815074044002      -0.281738879996600      -0.648265948944639     
   1.61229845037392      -0.637005993881363      -0.501474091667474     
  -1.41288807167968       0.244813248710809       -1.55228411790184     
 -0.822301296393236      -0.135081013011088       0.407471881207359     
  -1.02092984993308      -0.416633462084498       0.889188014612724     
  0.335748266987227       -1.11035945301295      -0.169520791511888     
  -1.57427465223949      -0.365707391686164        1.21499992783419     
  0.403242143289011       0.818333375017808      -0.323220405811508     
   1.27675303313228      -0.111660714377685       0.572211276637974     
 -0.803235656144125       0.342203788637269      -0.578291352309462     
 -0.659526488783562       0.234380029562425       0.276700661073172     
 -0.107354041608601      -0.802201347820324      -0.116903133843136     
  0.467729618549232      -0.118935458449382      -0.130504792716540     
  0.862238745724864      -0.273888788318279      -0.304300897823247     
 -0.690568099391586      -0.690262616863059       0.704771652693780     
 -9.475513772911605E-002 -0.475805495186536       0.666697632983336     
 -0.571536477511572        1.34698662826164      -5.549338640316044E-002
  0.991980594189294      -0.585688909499412      -0.476468407337071     
  8.294086710803680E-002 -0.384660244155479       3.845206807853750E-002
  0.696204234485422       0.728158840358048      -0.115047335182459     
  5.987223526247759E-002  0.114246553737990      -6.211704428414080E-002
 -0.526208745025112       0.270285566402384       0.412578587178857     
 -0.451145048964128       0.316055195734765      -0.416289000960689     
  0.438932255531107      -7.237654676768768E-003  1.473449490211166E-002
   1.02155336939963       0.701875903418964      -0.196201758164746     
  0.780459820069412      -0.113510731543923       0.200221313581969     
  0.141027399540100      -0.150177054102258       0.842231889047888     
 -0.715224026329495       0.208711596059963       0.306613912811143     
 -0.279825541524807       0.924008250531449       7.758895514455790E-003
 -0.635150639341608      -0.654466768189617      -0.705195880669945     
  0.746690224305717      -0.376392861089854       0.512752995697697     
   1.23926659647711       0.536672035119227      -0.828562731801861     
 -0.274593652056367       4.428523055575451E-002 -0.380970530705479     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.40073286065763        5.19419220182700      -0.394099902571009     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.83887190426811       -7.24959441510832        14.0842682206391     
**************************************************
     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
--------------------------------------------------
  2.666254574294619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10162259994382      -6.307968597717967E-002 -0.253562137521703     
  4.967794992030288E-002   7.89561029622467       2.414278889238914E-002
 -4.137850044534904E-002 -4.506831378304209E-002   7.96451319182078     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55937190483841        7.23867327337161        5.78013597967981     
   2.57249227339253        7.08818738964077        6.34950143187497     
   6.44020628144429        3.47064433290499        5.92336553544528     
   6.65068392223342        7.39476930055578        1.88956286865753     
   2.50600649514044        3.16748564736250        6.19523288188448     
   2.61641526479952        7.03012574164506        2.07933702844431     
   6.40178252642079        3.27548861527112        1.94584318600210     
   2.31250146602811        3.15955381926588        2.32962577750500     
  0.465030099417732        1.39238289590072       0.185180908135504     
   4.61597702060539        1.31047140565556       8.527555901634845E-002
  0.616160556020082        5.24458564815028       0.139660428848436     
   4.58794913630467        5.28433149676781      -3.292198986943758E-003
  0.445793600362007        1.32129349832279        4.21129361826968     
   4.49199035520310        1.26189425595831        3.92269453031246     
  0.422255524843912        5.17047298713658        4.20686996042844     
   4.34599737628251        5.21913873689180        4.01096149326731     
  0.890976814997561        1.01706905871424        6.22480657642910     
  0.999891084303487        7.29285279614172       0.308240576131275     
   6.60992734573369       0.981761431726193        7.66081759658798     
   4.15593658352080       0.995954995743026        6.09679704512955     
   4.12037825773630        7.25943944494648       0.304740553226562     
   2.52049607507407        1.90715139521603       0.272604984360940     
  2.073835787631125E-002   5.46929013668975        6.15825233124492     
  0.159996342592541        3.20993817932130        7.89083353817108     
   6.37843904187209        5.52135504170607       0.580358069881645     
   4.89183543258851        5.54952486809584        5.96931582242019     
   4.85643501319104        3.23561003416603        7.78239004236355     
   2.65170295990152        5.03481573085848        7.68290366368527     
  0.153923778075998        1.53270947792537        2.12585448084134     
  0.153237564375774        7.24331219543022        4.05603921651359     
   6.39135299529231        1.56142936109013        4.30661665675588     
   4.81699306179878        1.45252655776315        2.03287905541256     
   4.71977260658147        7.22177043442140        3.68462723461294     
   2.52908549992045        1.02003767725465        3.41358203595277     
  0.899487342541121        5.01403925673046        2.20615343211107     
  0.765658933165943        3.16848311554775        4.41560155640822     
   6.41761623242953        4.89254554354501        3.82460061167045     
   3.91716463287880        5.01171621057324        2.13293363089888     
   3.88742109138663        3.19574446475337        4.36630303349179     
   2.50129610012410        5.53214054727553        4.51616660006991     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.092365140583     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.180252124149390       0.629214515271201      -0.395588290455774     
 -0.474100688122366       0.889077192255872       -1.05470439857561     
  0.254862129474596      -0.662982981056727      -0.178729242627496     
 -3.316038533651385E-002 -0.317315396738248       0.709615116792284     
 -0.374506542766103      -0.794634498705548       0.517145964636749     
 -0.792637264896872       8.984915622620809E-002   1.01133874069622     
  0.633572099439128       0.817694830436282      -0.237142571684991     
  0.607678166171669      -0.226266842693708      -0.589114740446094     
   1.53030473846483      -0.608557783407043      -0.966591198485585     
  -1.52799953503493      -2.941122155843736E-002  -1.26493330198671     
 -0.560112678896040       0.110041839774378       0.648749696621256     
 -0.696300314893707      -0.198019331346187        1.20053801888805     
  0.240238185818621       -1.49541913331866       9.071645298702860E-002
  -1.52841988506669      -0.135892884048993        1.45786490996303     
  0.521554738961413        1.01484363096581      -0.350082275187288     
  0.873255800487473       0.222699101904056       0.659480087791187     
 -0.653659526379991       0.446387942724802      -0.747742126787473     
 -0.794821082430356       5.080045492485650E-003  0.488013796973157     
 -0.152039074740689      -0.749412197350563       0.184013171553045     
  0.427286868206623       9.189232550949331E-002 -0.381786539030774     
   1.15006679320978       7.877381752540784E-002  9.537301092970797E-003
 -0.634902193041927      -0.640299363987894       0.637373369191529     
 -2.863878492243805E-002 -0.428940453583044       0.478267983787604     
 -0.591134378436039       0.940941746083537      -3.630732628146247E-002
  0.791133901319849      -0.328182470972872      -0.363139289539830     
  4.592265276241247E-002 -0.396834491407596      -0.209242664681678     
  0.547335343275606       0.411301380162915       5.257240349973585E-002
 -0.431873044027814      -0.106420914509139      -0.167907607577053     
 -0.702984568800717       0.283635460284803       0.295312867864414     
 -0.657512735126338       0.184006708034980      -0.370703981247376     
  0.118858547304358       9.900395164191797E-002 -0.101446324165647     
   1.02466997329065       0.587251593114944      -0.912846498068831     
  0.872446661637335      -0.234212063151192       0.128808794280804     
  0.312892088871825       0.150037912458392        1.20845847397846     
 -0.985484424286916       0.441909767899687      -5.271896150827021E-002
 -0.265097222981382        1.07699151195586       6.119663383514605E-003
 -0.600240517230169      -0.717583900895370      -0.776234234406917     
  0.926377597774949      -0.533016489190552       0.238988120548064     
   1.45469312737003       4.740350232624916E-003 -0.741288572702792     
 -6.288848277561966E-002  1.481164110727425E-002 -0.166827662607851     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.26649308017098        9.94901373582225       0.421415372548321     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.996054526303167E-002  -6.68739462451797        15.7830922269395     
**************************************************
     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
--------------------------------------------------
  2.666254574294619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90246163373854       0.100850117130550       0.315364219189374     
  5.071058657426010E-002   8.02527308517042      -1.748256214380284E-002
 -4.192589900922741E-002 -4.566452510023485E-002   8.06987619525177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40141731743654        7.52267173786099        6.31619447657968     
   2.53693786708389        7.09868702114157        6.66816531307484     
   6.56559487659785        3.58586691107035        6.37035478530794     
   6.36348905250817        7.68988438195072        2.41847667928336     
   2.49810399533408        3.12852914595625        6.53826493469072     
   2.53184938188458        7.19539867443099        2.44136705314258     
   6.60954088610520        3.67593951214264        2.26065383793943     
   2.68512114897057        3.31203878692973        2.62736741240362     
  0.660641997368169        1.42557506041576       0.282076041947069     
   4.66539040864852        1.55701538190901       0.425984820249390     
  0.635645084061747        5.32691813180027       0.132689312554272     
   4.62075677505880        5.43299647758737       0.471912935080189     
  0.551396517864104        1.23213553986509        4.34681328225046     
   4.52862440078662        1.39004701686645        4.47855359632647     
  0.672076651888471        5.36575233730061        4.30156629302945     
   4.51605032508809        5.33158971365201        4.42862006699735     
  0.956923209076281        1.08763066471402        6.32688607232208     
  0.884489579789267        7.23645660036889       0.529936303414037     
   6.59926670524907        1.18339227314264        8.20690754625919     
   4.19616918663778        1.06043141235553        6.52077947924914     
   4.27353189547995        7.35832101645948       0.862134196937442     
   2.67577199548347        1.77133445234439       0.569203038907420     
  0.271263270556553        5.68346849268341        6.20992678986960     
  0.396190651260233        3.44709980303935        7.99638508603636     
   6.48796859678098        5.68028807094976       0.856648816865277     
   4.84958900838906        5.76996961080328        6.33237010407726     
   5.08102939898244        3.49354250423445        8.11883573353703     
   2.72470188385615        4.94281217095694        8.01584502640332     
  0.271718766021288        1.48939994615712        2.11606433797844     
  0.171725300147635        7.30882725095359        4.11749749465685     
   6.52484400869635        1.84237823590400        4.80339369614383     
   5.25999903837653        1.62488149233540        2.28713890986621     
   4.92633880021686        7.42108945214548        4.21796282626492     
   2.65165658126959        1.14728827486409        3.79693543871689     
   1.01570522826261        5.04741331362642        2.37410555229054     
  0.836403005895540        3.37781340733374        4.38515034894557     
   6.46300209916602        4.91389186261141        4.31000870721703     
   4.24121331087699        5.16087595854518        2.45133378681425     
   4.07811614897141        3.30652193112525        4.49591717016060     
   2.63587736948296        5.83812683889368        4.48459827720863     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.668410604259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.492659623773945       0.469254747723648       0.305862182096187     
  0.474304283703448        1.15694471769688      -0.416418002723081     
  0.391741513574589       5.419507982984949E-003 -0.220706329137473     
   2.02120618619053      -0.698081060992443      -0.781379381522725     
  0.432979660000093      -0.820328591063115      -0.337858216459826     
 -0.363415522551500       0.269026673021371      -0.196557329591744     
  0.482403425867029       -1.03575180281567       0.845615515867177     
  -1.30217775509693      -0.518309616321407       -1.07089560903495     
 -0.326872543481259       -1.12649446327102      -0.491948368455001     
  9.613867283667099E-002  -1.07542580336159      -0.837336137562627     
 -1.626378350396209E-002   1.41716058249276        1.44469702055365     
  6.887872964083519E-002 -0.218198288801005      -0.733926698329906     
  0.493138566275888        1.16857660403408       -1.23094083746102     
  3.507474060681418E-003 -0.216680892339627      -0.515604014861199     
  -1.05247444077591      -0.318167303698569      -0.693860520254525     
  0.799491538704091       0.769446889592053      -0.231639631692759     
  0.562123377419151       0.113624106626550       0.866205254987518     
  0.865802196886167      -0.153391300475597      -0.400126872722202     
 -0.659730140786025      -0.520163635825072      -0.642155474069291     
  1.454417007074905E-002  0.126573558552373       0.345689877176983     
  3.845040222075337E-002 -0.256782918628911      -0.836189704926107     
 -6.868274478171418E-002  0.367430787768729       0.233421706708500     
  0.471864943856682      -0.569949943633479       0.154636640357116     
 -0.408004480786938      -0.751820202937470      -0.442975788323261     
  0.610445178928885       0.323575962136545      -7.040424332226080E-004
 -0.396556911798518      -0.414608686569538       0.674871562243259     
 -0.905873328075327       0.411798923889588       0.624851018079018     
 -0.749094776437081       0.847102455789593      -0.117294946407195     
  0.107865131771073       0.326208663525093       0.534513796853168     
  0.114423770073087       0.284828562566677      -0.516039763960686     
 -0.665845746811754       -1.12476079827252       0.340506328200707     
  -1.70455194209990        1.28868331048857       0.419137049759828     
 -0.115340883229958       0.698944206673892       0.122536488890470     
 -0.388535099988449      -0.326241133510428       0.491340877278535     
 -0.363017184050973       0.459047389424201      -0.385042461704670     
  0.796172868222551      -0.519089929937406        1.22899693121558     
 -0.347867429927424       0.445881341451869      -0.210687369947640     
  0.362216707813983      -0.310124347923167       0.349757562246824     
  0.271238588673915       0.203409882936746        1.28260032626221     
 -0.155279692748272      -0.167362467426486        1.03877449564118     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.54239716221368       -4.73806060145606       -4.09776422735516     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.29801646287735       -17.4433788909364       -29.6296858820670     
**************************************************
     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
--------------------------------------------------
  2.666254574294619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90130100020087       0.111454899354951       0.324106981462504     
  5.076511550744280E-002   8.03342684432337      -1.808300981830317E-002
 -4.190674344802078E-002 -4.564366139483952E-002   8.06618914235490     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.39738297626824        7.54301322586853        6.31666373122383     
   2.55172101260672        7.10427826284831        6.65721275370329     
   6.57157569582483        3.60010053016179        6.36549567938988     
   6.37494896440011        7.70792506704395        2.42936691459442     
   2.48351738651406        3.14511946707957        6.53490489718396     
   2.53001638266441        7.20898625694161        2.43917394521589     
   6.60507306950587        3.67525341309146        2.27711502442059     
   2.68369914765843        3.30957984499090        2.63543164671004     
  0.658442762680987        1.43268980916476       0.280654761858155     
   4.64856558703116        1.56977665839921       0.427636194437595     
  0.647720827031733        5.30641594485096       0.133634546604318     
   4.62534617331688        5.42333886882622       0.491930488885604     
  0.559904897457884        1.24899459979759        4.34203491249292     
   4.53531343595618        1.39869189347748        4.48300725152617     
  0.671522106599784        5.37932290727954        4.31178000874805     
   4.52753201918994        5.34753655123206        4.44397062399723     
   1.00441536174598        1.09671483122068        6.35697913997198     
  0.883204095540744        7.23029104225989       0.546264411507278     
   6.60579217305004        1.19007997405762        8.22515613029964     
   4.15311419785928        1.09192947304249        6.52481049324721     
   4.27252019583494        7.37235317034108       0.843756693705962     
   2.68482837866692        1.78354701288194       0.564976323919449     
  0.275140917431909        5.65457615774965        6.17838720875960     
  0.398822786444043        3.47887753670841        8.00769110165420     
   6.51628486673336        5.68761878555559       0.850823734964212     
   4.84308346379832        5.76152095595924        6.30516242244032     
   5.06415201320856        3.50634765978882        8.12619129038489     
   2.68431417460594        4.91193669596337        7.99336767831584     
  0.258047313628057        1.49753054430420        2.11395295023231     
  0.214929184331713        7.33044080934737        4.10138053698453     
   6.52876569514077        1.84287958784198        4.79198508930690     
   5.28452878006227        1.63127644316474        2.34334055428993     
   4.93126295045808        7.44283846682976        4.24286738692580     
   2.61480028692803        1.15428835340352        3.76700940343837     
   1.01501356309601        5.06781022232826        2.34092572219200     
  0.877150637413858        3.36421446037890        4.41020834232459     
   6.49209160986965        4.91910784351441        4.32488046047287     
   4.22331687628028        5.11538282090731        2.46970307067747     
   4.09578621735353        3.34496783026169        4.52868247457521     
   2.63060007275303        5.86571269759438        4.48790838135455     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.702047056278     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.586245670464729       0.319434589170040       0.383124703933994     
  0.293711310078894        1.17111624902007      -0.254517530754075     
  0.242701052078101      -1.389030974968352E-003 -8.193049424241550E-002
   2.10352081553040      -0.710312563815312      -0.926371707263681     
  0.615239569994387      -0.981894272832023      -0.538873021301159     
 -0.481136884655991       0.138929255479939      -0.256499356356941     
  0.561145638492140      -0.914497446328469       0.765956416848675     
  -1.33836316493097      -0.380312461948291       -1.04444126052275     
 -0.151378809436892       -1.19036618703932      -0.394549762161740     
  0.263009300905042       -1.04470045022509      -0.536366318017385     
  1.953502072033578E-002   2.34138973393007        1.65245172235429     
 -7.974698142302611E-002 -4.927122619311189E-002 -0.885736287714265     
  0.564896097588649        1.08410691576129       -1.11520423807639     
 -0.260163589738611       2.435427522080560E-002 -0.511634124297281     
 -0.818522404754170      -0.476366948078256       -1.27964287605582     
  0.529901346706028       0.642778422148571      -0.601611300927382     
  0.220720037928432       4.093275954409993E-002  0.546061915530485     
  0.893014762980870      -0.174550194727911      -0.571090897976332     
 -0.847110416426479      -0.489140941650124      -0.780302674964134     
  0.365003252346752      -5.222553448820832E-002  6.419808188166537E-002
  0.104218520347982      -0.485628928502067      -0.728008807719676     
 -0.214636869559504       0.351046139681476       0.465006508282618     
  0.283964848396029      -0.312688974180157       0.448399804636064     
 -0.629823960423407       -1.67233574270903      -0.566284006498142     
  0.315990149363568       0.307899956992406       1.870753634237483E-002
 -0.256285650602030      -0.260320727130200       0.772257368216862     
 -0.680019162536049       0.341136676803899       0.555798112964750     
 -0.331419098199161        1.27074629543778       8.632043390522549E-002
  0.165577443704768       0.345840377565472       0.434101718603912     
 -0.146346189854188       0.304791527047524      -0.336872813818773     
 -0.374645761211524       -1.05629793792775       0.631082569275340     
  -1.97576148222291        1.19895892660086       6.743162730860336E-002
 -8.324062823899761E-002  0.535933059243947       6.946800928317537E-002
 -0.103874919684140      -0.303014500804814       0.696586169202974     
 -0.312190527143420       0.252950915180787       0.191072875984299     
  0.554846668631302      -0.364431725935453        1.09434860152513     
 -0.351477600029532       0.524960210255332      -0.266165622499909     
  0.606352983480350       7.572605534593795E-002  0.561261558762650     
  0.240855342366210      -0.166648206042864        1.14148536700546     
 -9.815449773306896E-002 -0.195523238473745        1.02140916015590     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.12536958460802       -4.40205160518987       -4.37463159781214     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.75189073686581       -16.7468488328971       -29.5419009440869     
**************************************************
     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
--------------------------------------------------
  2.666254574294619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90000586318475       0.121314837363404       0.329911599062174     
  5.083162674009040E-002   8.04165737053708      -2.091191226069262E-002
 -4.188630862658081E-002 -4.562140435471221E-002   8.06225585808449     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.39415971689844        7.56167462263689        6.31144353601180     
   2.56634550182431        7.11139529702996        6.64385414842979     
   6.57828353774266        3.61362773251386        6.35567940484277     
   6.38798616504777        7.72482003668843        2.43518718860619     
   2.46940290808454        3.15918033058892        6.52757389768076     
   2.52811631829316        7.22355582007768        2.43330988660190     
   6.60187089655619        3.67215451568254        2.29203081602324     
   2.67945025493424        3.30521213539634        2.64032833755481     
  0.655807022252718        1.43704326238173       0.275985340813133     
   4.63354626769984        1.57837376614674       0.423189569588342     
  0.658549352228189        5.29474090077053       0.141554343952122     
   4.62721864745938        5.41396335673178       0.506572094919347     
  0.572321115515712        1.26955562104089        4.33087349153846     
   4.54050827398120        1.40653140518066        4.48340258592959     
  0.667815102503332        5.39044343650998        4.31531534470679     
   4.54175470274722        5.36751896743159        4.45545303058402     
   1.05375176088908        1.10728861340740        6.39825771520825     
  0.896900585647232        7.22416613849912       0.551093563004684     
   6.60337042053331        1.18842439166150        8.22859868715170     
   4.11488351157013        1.12306053778825        6.52836987797911     
   4.27531967625792        7.37972386237152       0.811729463084132     
   2.68929141060822        1.79504118620026       0.566107676674954     
  0.284489583602197        5.62309001667239        6.15063381861461     
  0.394094863192143        3.48558428034123        8.01155486359901     
   6.54512512246103        5.69878255334080       0.842164689947725     
   4.83292911048656        5.74791913130700        6.28793884488884     
   5.03526987698730        3.52060385985056        8.13804593887354     
   2.64451652221365        4.89837634808099        7.96570312034852     
  0.245651229520839        1.51199862549492        2.11975539488594     
  0.258956379863216        7.35176477276616        4.07997295353252     
   6.52588242876463        1.82923331827266        4.78581225847258     
   5.28307406993767        1.65451128086073        2.39523265810944     
   4.93669753006792        7.47154424510885        4.26267904108185     
   2.57230473356930        1.15786256037710        3.74521990697849     
   1.00776854067522        5.09511957299956        2.30565723721082     
  0.929597128738744        3.35004545450686        4.44905252532962     
   6.51935053124428        4.93201272428984        4.33011805340286     
   4.21789772689624        5.06803194749319        2.48990409355651     
   4.11809136877110        3.37992276870746        4.57472597532424     
   2.62300480228681        5.89013540372811        4.50549417655500     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.832888833014     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661123684838269       0.194394460826954       0.462849278900831     
  0.135693943902383        1.14922782271330      -0.123417938334485     
  3.045112316549666E-002 -2.799029121309382E-002  0.102655679718109     
   2.06359575989526      -0.553365455681868       -1.02063424993597     
  0.796711033829527       -1.04996785375950      -0.672105276400187     
 -0.560840786940130      -4.054092894522431E-003 -0.267998646914382     
  0.583923720766351      -0.756246460278412       0.607014349612842     
  -1.26509072895479      -0.261715356078608      -0.953053143882518     
 -2.896045914718703E-003  -1.19648495988452      -0.195459088533080     
  0.311350709572961      -0.957872406861806      -0.326975251738311     
 -5.761452447064094E-003   2.70251329173762        1.66403601800942     
 -0.147959382628317       0.168152913430709      -0.942206159552317     
  0.526079316830336       0.887982660568834      -0.925136104189487     
 -0.489110755409860       0.299061669489104      -0.371360331156259     
 -0.524683790697538      -0.526582236072226       -1.69133852479152     
  0.174575792752795       0.390407939563144      -0.861040879419556     
 -0.143481416890514      -7.415114198334426E-002  0.108556316704883     
  0.838265460459693      -2.983973774362600E-002 -0.613058722296678     
 -0.942842043851040      -0.458356493098159      -0.768253553681876     
  0.666465056478109      -0.216386224591955      -0.218413549696171     
  0.132752166969743      -0.574694015557167      -0.531385328747049     
 -0.292188821977370       0.315568789422003       0.693816818787162     
  5.712149202645728E-002 -6.920287373330559E-002  0.772547177115335     
 -0.788693196133197       -2.06242634958147      -0.592962044498384     
 -3.853073546128403E-003  0.267953993514121       3.688735469424253E-002
 -4.245605862879186E-002 -5.972453790606375E-002  0.994811542488306     
 -0.376834380860778       0.148507784212828       0.437783515616760     
  3.205013257543716E-002   1.57740576608537       0.343199113911739     
  0.165179640133385       0.316481838813393       0.223239451697968     
 -0.385916271199295       0.351967485201655      -0.186283897127381     
  6.569664043681958E-002 -0.887919845070721       0.881613166579490     
  -2.04085904556145       0.879930163938173      -0.216672735881331     
 -2.425298528629117E-002  0.402692199369428      -2.475423393579991E-002
  0.139920502083623      -0.281879054713606       0.804780259462811     
 -0.205150609380503       3.347783984646466E-003  0.649804534735789     
  0.214060187990135      -0.234836563395856       0.834590494884701     
 -0.268887667779505       0.555712291393871      -0.262712286590689     
  0.750905160018771       0.463070009574654       0.453626641559816     
  0.189954903975286      -0.571216094139706       0.886953299643404     
 -2.026290280577386E-002 -0.218148324690195       0.797794413549911     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.49791227596450       -4.34749485956370       -5.31381538589710     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.16469011509694       -14.4321655872012       -28.2098732778212     
**************************************************
     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
--------------------------------------------------
  2.689361054173412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02072405752120      -6.892672808463447E-002  2.119740414186777E-004
  5.193741778519122E-002   8.04810497555727      -0.227344272296912     
 -4.080329239148935E-002 -4.444181314258196E-002   7.85379743170107     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83742187974852        7.34008059255525        5.69087707795638     
   2.73674134784885        7.28948323729790        6.02748478130538     
   6.46755437378695        3.53473371848731        6.06927522739290     
   6.78163924105093        7.39185076745916        1.87706668548962     
   2.69875349979228        3.09511587847665        6.19925762341187     
   2.74570052046022        7.07243312785143        2.18001802118786     
   6.54630728674143        3.30961155334704        2.04314874197772     
   2.61368243983711        3.16808003477897        2.32039668050159     
  0.752156436473185        1.36277452635001       0.267455804016974     
   4.68289586699462        1.30778010645886       0.156046485041195     
  0.701585331318378        5.41336256115416       2.640332524806125E-002
   4.62790843732086        5.33857437256749       8.585209634924255E-002
  0.633938916887349        1.40250044828340        4.11138294764815     
   4.62527469684041        1.15948232790076        4.02220271237333     
  0.591347523846519        5.24733667564832        4.02243979172891     
   4.64444985151724        5.21745279676343        4.05740756137385     
   1.11589581547787       0.931853329846921        6.10100067339193     
   1.00683039198736        7.40420148880960       0.364951348914359     
   6.71540140771595        1.00350998810088       1.780204381649993E-002
   4.19090199285635        1.00927204591519        6.01759277710279     
   4.55251414073395        7.16308771591159       0.355662415191828     
   2.67058632290196        1.54227208120602       0.444530520161229     
  9.494080987924385E-002   5.50205449420177        5.86574678825040     
  0.526064784816946        3.13018354846250        7.60187042853654     
   6.69474602011893        5.46066597843633       0.492451068711415     
   5.04881448766716        5.49587148234927        5.94559324235533     
   4.77094521119767        3.35365862331416        7.71967665222496     
   2.60670801494212        5.25118934571069        7.46742036167024     
  0.327016485742881        1.74817626322462        2.20606317454140     
  0.262046786148380        7.13706076096510        3.62418163658334     
   6.64148892019569        1.52586665219914        4.38446531863802     
   4.89377959310433        1.47868508579990        2.13711856011971     
   5.09790202931012        7.11596143435491        3.71236149583423     
   2.44950255181720       0.875068370543904        4.01125943926473     
  0.941003884344001        4.75985803645449        2.14404706911380     
   1.14847257345619        3.28016327367213        4.44492059449475     
   6.54174496881851        4.78089433702832        3.90756681280326     
   4.46647623968727        4.90287543909534        2.02984640545540     
   4.08335174238519        3.43018885002048        4.26541909326734     
   2.76789051548709        5.80504660817329        4.04182260577016     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.858272729369     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.888681934675345       0.834425516134058       3.643592504105385E-002
  9.196796706814732E-003 -4.445999057570723E-002 -4.281171513467627E-002
   1.49911237769041      -0.988528855416920      -0.515874053918943     
 -0.703128483749962       0.370820637152300      -0.700336889913445     
 -0.956347814264009      -0.433818456637531       0.136252918054055     
 -9.047580783844857E-002  0.511879129198660      -0.934779886376798     
  0.447498361182794       0.347603345210703      -0.349800553311212     
  2.825706398214557E-003  1.578613975816387E-002  8.164310269643454E-002
 -0.970613684301387      -0.741005361560217      -0.925280731362857     
  2.819514102909523E-002 -0.835032953349876       0.237564295609926     
 -0.329629060658627       -1.01517625868358       0.625809887835036     
  0.583507765028494      -0.400216206278995       0.267100706898351     
 -0.820273307807743      -0.894875920278431        1.10008079912372     
 -0.141890989076833       0.242909541075201        1.36543899876438     
  0.645909409273284       -1.14502393328554      -0.498691685764120     
  0.269506208267511        1.01546392059079       -1.31783450745064     
  -1.42346810418837      -0.105359601475178       0.507146251012682     
 -0.296233219612852       0.226999626647119       0.238961467989529     
  9.763345559282527E-002 -0.132203344554339      -0.251632032880284     
   1.04139161759456       0.226151629218314       0.661629820886815     
 -0.519209445751816        1.08763082958610       3.384948089069544E-002
  0.334222174322968       7.983046571062098E-002  0.252651908378251     
  0.694865194495840       0.250702641494896       0.723669371080791     
 -0.512041029725566        1.14797301429227       0.106686257844351     
  0.569307556882805      -0.530159595701042      -0.422970644885166     
 -0.370774880358993       0.367334885510334       0.267226811389643     
  0.260548393362866      -0.135090469247002      -0.122102676382526     
  4.960490742497684E-002 -0.353088217526799       0.198785373881878     
  0.325304395647591      -0.478014257599122      -0.546622996715298     
  0.124950428602344       0.504605682765835       0.294995323856425     
  0.380881441072468       0.100222370089057       0.352942923553419     
  8.252690712670685E-002  0.127114268009483      -0.279073798202334     
  6.229960243946709E-002  0.309105698133866      -6.935831428423071E-002
   1.60277608198370      -7.591951952289212E-002  -1.68534861673004     
 -0.214977182493290       0.934629863342621      -0.186723609457384     
 -0.504477464113390        1.36841593552871      -0.404380587947784     
 -0.363742763597532      -0.605343264629873      -0.450963901989600     
 -0.704288072017458       0.158485840171946       0.739286052912544     
  0.762578649692949      -0.939667592078740       0.270342607615043     
 -8.570158093819545E-002 -0.371224504168822        1.17819689791721     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.710735775632456        4.92157700713239        17.2935097092000     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.75259987541856        12.7057481146575        3.97725861642657     
**************************************************
     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
--------------------------------------------------
  2.689361054173412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02027480453433      -8.402400950710139E-002 -1.507012183079934E-002
  5.183792066431096E-002   8.03972640392794      -0.218303325341205     
 -4.077277114342830E-002 -4.440857024664908E-002   7.84792271704967     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83866573917769        7.31798325113845        5.68576366402230     
   2.72730665595512        7.28769810003091        6.02846688445057     
   6.46495925257792        3.51966324155582        6.05385497053242     
   6.76237388350690        7.36683008438860        1.87445281964596     
   2.70321695683158        3.08212692694375        6.18862282089158     
   2.75548069149995        7.05075031024041        2.18461739623625     
   6.54599078018945        3.28996111579557        2.03009432176092     
   2.60741815298000        3.15677558262318        2.32172955325358     
  0.770263570355871        1.35172649836037       0.258268234699599     
   4.66961042749548        1.29109912339130       0.153274175782220     
  0.695323248692940        5.41463684550333       3.983331682361452E-002
   4.64206444547075        5.34620749057407       9.799172971068792E-002
  0.621385172442127        1.40169639129230        4.12013079248583     
   4.62800078697041        1.15611941386380        4.00380842265280     
  0.585975191424463        5.23557517446244        4.00761686110270     
   4.64994452641548        5.19404126803643        4.04745733621589     
   1.15429822825061       0.877715579774424        6.09026845678928     
   1.00049510683463        7.42981990448433       0.361741554957691     
   6.73798826883017       0.991296385189941      -1.535936894245298E-002
   4.19401561464746       0.998277598254704        5.96922158850168     
   4.55744107227034        7.15656800857327       0.333071050770260     
   2.68625139699277        1.51485615877984       0.424590301163366     
  8.010338936074965E-002   5.51141438772976        5.90628247598554     
  0.530152796226928        3.12701266026684        7.64046856856003     
   6.70542249178833        5.42617584776386       0.438357622902856     
   5.07525951536874        5.48898645494361        5.94108994656668     
   4.77877886668732        3.31031347287512        7.70531760235509     
   2.58462029864063        5.24116572358638        7.45948487652124     
  0.354454017149226        1.75655346326467        2.21644452994274     
  0.239538232311244        7.13329010385622        3.57994091167006     
   6.65996076410239        1.54414678845581        4.41975358931748     
   4.90501836561389        1.50818089350947        2.12233172726605     
   5.11270264723494        7.08790917595561        3.73610346636635     
   2.47106986668453       0.880007181906951        3.99923776587905     
  0.927623560218605        4.71794448387577        2.17588855188425     
   1.15924253403990        3.29403136829600        4.38859897279471     
   6.58214428370474        4.78502135542387        3.92684745742070     
   4.46472270322630        4.91110359209315        2.06696782477019     
   4.04523292484517        3.40848071003329        4.28887588212770     
   2.78587820046145        5.79369827750631        4.06016482235840     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.697133104120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.974419001575454       0.817811424984097       9.957525691687991E-002
  0.377509700322492      -0.459659585137532      -6.492644605526543E-002
   1.51942269348218      -0.962009906553650      -0.254459659258048     
 -0.519718989752437       0.397148528602151      -0.906957364761235     
  -1.06876988448804      -0.339448515794783       0.257672215580868     
 -0.285627105344793       0.623656496513477      -0.793487558909413     
  0.731504316979323       0.364118488231956      -0.372652317499283     
 -1.486710156793064E-002 -0.168837644871470       6.427939554198278E-003
  -1.22642000852776      -0.621775363340430      -0.653139862394768     
  0.369178104133306      -0.783243236498703      -0.128890809770769     
 -0.232608082503968       -1.01896066469843       0.528460886299107     
  0.387976254714274       -1.18594393999203      -0.161166908299393     
 -0.317036116684917      -0.884236918609425       0.894598536178614     
 -0.135593695551361       0.216413867934841        1.51133833019404     
  0.648491897248897      -0.913975058666359       0.171833843906335     
  0.377709976738432        1.08680314160751      -0.748474134915986     
  -1.89572103755194       0.558986331071283       0.356606448748560     
 -0.223229898020992      -0.285450372319286       0.438379329208921     
 -0.120914122289026      -0.138682794009901      -8.673659295329306E-002
   1.10163807459746       0.288428039391423       0.999092073393351     
 -0.490121553055137        1.32331225178232       0.267674333794827     
  0.273692596970934       0.130092177716710       0.332089565750966     
   1.04561419090955       7.761238181236323E-002  0.115822529148872     
 -0.401896693872159        1.06845662331247      -0.118294133068781     
  0.508863869243913      -0.349930542048640       2.061034333557022E-002
 -0.585589113954937       0.226960398923079       0.175359672070651     
  0.141488123832373       0.399953564691587       5.107220771841628E-002
  0.222469664787657      -0.325951317406429       0.394168743976376     
  9.380544741008359E-002 -0.553675150523122      -0.596123410434832     
  0.398834633153762       0.332160257535513       0.509021976476911     
  9.530583298356304E-002 -1.682503405488280E-002  6.476272117401161E-002
  8.634829486602881E-002 -0.116982988464383      -3.835941996815457E-002
  5.369343169810717E-002  0.512939333287902      -0.357245477534178     
   1.33392803438197      -0.125613094317099       -1.81872056032565     
 -0.258189405584475        1.26047429992806      -0.691327655337000     
 -0.477516138050527        1.19200820704537       0.122794501155420     
 -0.882173583373837      -0.800027824166684      -0.799262483735538     
 -0.533034402655695       0.116942064782743       0.347546279342941     
   1.18242519279064      -0.658724566007081      -1.272767286068725E-002
 -0.321293856726822      -0.273951590333386       0.932059814873745     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.80257249163240        10.5117842615935        20.9960816927796     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.12438437925350        9.36055811387717        4.82911816507854     
**************************************************
     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
--------------------------------------------------
  2.689361054173412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01961314520206      -0.110671201167464      -4.420599762208150E-002
  5.165740493220389E-002   8.02629868744670      -0.199732591018597     
 -4.073579687901361E-002 -4.436829890446261E-002   7.84080592901899     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83846384239767        7.28445732263218        5.68030573983737     
   2.71214920807028        7.28214572559690        6.03506264238009     
   6.46606829449485        3.49078160706958        6.02541694568206     
   6.72595892856462        7.32309769980325        1.86801804262242     
   2.70424460268836        3.05908850180931        6.17313338028789     
   2.77234409383377        7.01778159777493        2.19143143884417     
   6.54918378623611        3.25580214575864        2.00579176998652     
   2.59812006885618        3.13412585656459        2.32680686327924     
  0.787519253331429        1.32686581789227       0.235018823889957     
   4.65357060829566        1.25365941030688       0.143334408194338     
  0.680094890604411        5.40543408544385       7.249510188781894E-002
   4.67055597033798        5.34965569690586       0.117545991166177     
  0.597213281425009        1.39224465439577        4.14422997971096     
   4.62741556078138        1.15481112338799        3.98825054581380     
  0.579811441910324        5.20834804633129        3.98884127058249     
   4.66384964366900        5.16377032775943        4.02405502250128     
   1.14602784227365       0.805238067592103        6.08568684277590     
  0.979630506586704        7.46915982837825       0.375585316273523     
   6.72466633474852       0.922253127264324        7.76067243798425     
   4.24694138540205       0.991502844613568        5.91299887263339     
   4.54442709783412        7.19156635446157       0.301779126568505     
   2.72848438873838        1.47104842756489       0.398669621985372     
  9.592003607984641E-002   5.53316108618236        5.97924619097404     
  0.512617048901329        3.15309071965424        7.70873538331154     
   6.74512625402958        5.35581723098299       0.344774769985946     
   5.10057490816615        5.48699532862248        5.94524966138056     
   4.79838510922659        3.25732772987142        7.69033571098896     
   2.54834663736889        5.21554493708315        7.47245478295783     
  0.391470104373474        1.75027627542213        2.23093355756659     
  0.215198218038506        7.14448932129962        3.52537881488100     
   6.70064949255366        1.57859088952863        4.48084237262820     
   4.92881657177977        1.55620898765500        2.10646046994156     
   5.13991284141823        7.06130751415154        3.75907583811402     
   2.55491737508370       0.893843967444570        3.90925845015515     
  0.900613158644384        4.69043317740625        2.20967530301966     
   1.15281959615825        3.35036596728881        4.29189100760009     
   6.63934335019016        4.76897013877078        3.93088656859257     
   4.43927358915714        4.93297963900516        2.13580268480777     
   4.02205057115551        3.34630649614811        4.33468676798899     
   2.79776575697834        5.76207956169909        4.12503102866898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.488902046956     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00707514563256       0.814812040488812       0.199574213493925     
  0.888311350259479       -1.04158921173358       1.443055008296804E-002
   1.47186865317719      -0.840958888590272       0.230970157989760     
 -0.100381678707757       0.523276372132830       -1.11972667767310     
  -1.14613066846697      -7.349409836321950E-003  0.484390927485194     
 -0.656214573363932       0.712045047390046      -0.552124001325871     
   1.24821361167875       0.274374596905822      -0.519117551422315     
 -8.166183393033333E-002 -0.410135219718739      -0.176972320710232     
  -1.54141898221491       0.141167995373288      -3.563504042461659E-002
  0.977630909189009      -0.499928157769294      -0.391889580181876     
  4.257612272711828E-002  -1.06835518101142       0.284424724394532     
 -9.598779363517653E-003  -1.47636498508386      -0.650570080062888     
  0.556788506542556      -0.708082432610883       0.247456564132605     
  6.026919219561103E-002  0.284816952138342        1.46729055607364     
  0.789232100258339      -5.876669489690386E-002  0.894438931574866     
  0.296492294314197        1.05084453599593       0.659842610555920     
  -1.88504221606454        1.25627385547494      -0.328435416047901     
 -1.813833559372997E-002  -1.19769037376331       0.629330767542513     
 -0.539282392020624      -0.152848164417231       0.175369279724548     
  0.711107807674641       0.171349824130297        1.19934286734368     
 -0.322828963497116       0.776799464329753       0.468799162811606     
 -9.512902605132492E-002  0.275915321486892       0.253129055422471     
   1.26206062270034      -0.140479555093132      -0.576684609851244     
 -0.131157104807731       0.521248062754680      -0.409174590397766     
  0.179743548773247       4.135934540704624E-002  0.765262032837520     
 -0.746049898445132      -1.422114966308307E-002 -0.125656850846932     
 -6.055101921247638E-002  0.758174324471094       0.219028387540228     
  0.297935041068523      -0.187710188339430       0.574799329072436     
 -0.281004565750965      -0.533341173723469      -0.473319228544967     
  0.739050871477169      -5.501730699392322E-002  0.878766566666091     
 -0.558466023637757      -0.295545554353577      -0.407909184744369     
  5.268984800223957E-002 -0.496173591987003       0.361505242943791     
 -3.070061819496966E-002  0.586239888567911      -0.665690211616858     
  0.558114984936718      -0.111489088795365       -1.31107735453281     
 -0.133089619838267        1.55296868465200       -1.58480567985794     
 -0.242065040867376       0.316910061656031        1.10294208302869     
  -1.54341955480718      -0.781400011936707       -1.00215807210742     
 -0.209259185711410       1.605610552117110E-002 -0.656418754616088     
   1.63546596360465       2.925750302006424E-002 -0.523946280570693     
 -0.440114966519645      -2.059300851338183E-002  0.397608256094792     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.95189456352386        13.1549048428306        26.7234023291973     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.71004379911449        8.13673449474863        6.16419738825557     
**************************************************
     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
--------------------------------------------------
  2.689361054173412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01933376681740      -0.124105349530293      -5.962427947440926E-002
  5.156510577153328E-002   8.01982585024815      -0.189756953564744     
 -4.072154099852596E-002 -4.435277179526500E-002   7.83806196423127     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83732211061198        7.26909620484570        5.67917826975057     
   2.70582271779868        7.27772558969678        6.04057936136289     
   6.46995747213307        3.47472044467972        6.01234909810062     
   6.70606735061111        7.30088656603188        1.86185475521531     
   2.70222236624669        3.04802915625406        6.16607214973524     
   2.78249733321665        7.00240941985648        2.19334211196004     
   6.55302067254885        3.23998252868180        1.99213815258842     
   2.59426839133696        3.12142889899419        2.33059225406713     
  0.789550436208086        1.31131073384449       0.221304812832806     
   4.65050074525243        1.23229225083139       0.136129008207260     
  0.671569117852475        5.39262328397209       9.348610864947350E-002
   4.68746476146074        5.34690101914139       0.125942142447447     
  0.587939924667137        1.38412740626990        4.15797686197281     
   4.62754646899321        1.15834786354235        3.99073923353046     
  0.579361514768107        5.19409077295457        3.98328336102574     
   4.67294483281872        5.15498205639608        4.01386334647374     
   1.10170238466535       0.787280910574567        6.08039674893045     
  0.965397173274338        7.47523454168388       0.392723937619708     
   6.72838891984009       0.908322944486826        7.72771516926563     
   4.29718624871369       0.992402739597956        5.90765798012565     
   4.52838273284528        7.23470371363645       0.293242901657709     
   2.75257614958470        1.45287236565274       0.391738787684998     
  0.130705795219267        5.54563582849784        6.00055868100541     
  0.503409212715810        3.17763433319251        7.74118835799971     
   6.77232685861109        5.31694138058362       0.309876936250321     
   5.10165589229930        5.49007102715454        5.94700584987114     
   4.81057929496065        3.23946407614866        7.68968813294586     
   2.53749973101698        5.20113615546848        7.49458176303101     
  0.404337794602253        1.73702016614333        2.23297879127971     
  0.211638721649026        7.15543696955095        3.51246058789918     
   6.71880262798655        1.59375869349341        4.50791477454524     
   4.94179193278126        1.57629337299811        2.10852970319052     
   5.15371488835684        7.06148108023532        3.76110805977081     
   2.60918685990376       0.899376406115589        3.83165513355326     
  0.883966978712854        4.70714776635895        2.19984867237094     
   1.13950157567596        3.38389695759426        4.25432919893380     
   6.65427338808607        4.74865506484667        3.91153360672542     
   4.41817061231424        4.94967654869335        2.16342061083252     
   4.04063402641356        3.30920644213833        4.35411113129011     
   2.79069053241801        5.74510006876282        4.17303108908455     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.557057081205     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.943123004541340       0.722208213208459       0.193985367613551     
  0.921689285860632       -1.24334186076932       0.114677374574544     
   1.40914140808763      -0.680310007709757       0.413973047293129     
  0.180345708322419       0.533130444132328       -1.09827134264800     
  -1.08598939191640       0.330886016157289       0.612758168357323     
 -0.862085774474714       0.627759529839944      -0.497754648584636     
   1.44258057799843       0.251562780506667      -0.595979242525747     
 -0.147251119365241      -0.352220080364827      -0.325464881954836     
  -1.62600518696533       0.614794461315934       0.320767597162340     
   1.23949252743841      -0.197913376612490      -0.319021767020691     
  0.350415236469146       -1.05568720407581       0.140809776240383     
 -0.236942115894867       -1.24958666686579      -0.759493236245111     
  0.755237078016225      -0.609332042931984      -0.167453148297571     
  0.300397009237765       0.324166048953240        1.33796995353434     
  0.797540477243314       0.571240806682324       0.935305600601053     
  0.195591742213802       0.998566786864729        1.34617388119317     
  -1.38904774893753        1.26327748715250      -0.538583085560204     
  7.982500420416345E-002  -1.42188629998977       0.579846703639155     
 -0.761243519969449      -0.120276629143077       0.313499744629071     
  0.291251620632858       3.496283719895218E-002  0.996531010738622     
 -0.192863273816114       0.360083157044666       0.464290256307280     
 -0.291082204257202       0.346136819456720       9.199590131501467E-002
   1.10083103517478      -0.169106782813095      -0.791318313879561     
 -9.094854841244483E-003  4.847496070975967E-002 -0.538757660897067     
 -0.128964843949564       0.250559438948090        1.01042758309937     
 -0.692595575545918      -0.116568021656522      -0.218103250835597     
 -0.160296428340240       0.441508017380195       0.231204564120933     
  0.276709581262054      -0.111903378593159       0.506861536108772     
 -0.380782351630219      -0.458839797733225      -0.394003072735769     
  0.768777727559216      -0.198827658178551       0.992676716811394     
 -0.778795274607338      -0.439098071495339      -0.608420078433467     
  2.492322583942362E-002 -0.627595078035907       0.478428756101468     
 -0.103937060339521       0.532055464220027      -0.711528479789508     
  0.122955624242105      -5.636451126521835E-002 -0.751879604949756     
  7.151713987119555E-002   1.46901551208680       -1.60967310922723     
 -2.023692778302439E-002 -0.341516316160159        1.43493258976559     
  -1.62824977286202      -0.629875968571806      -0.886624405555217     
 -0.110145995318922      -5.351079454003005E-002  -1.16637676410482     
   1.57223453347071       0.316323266792780      -0.655776218468519     
 -0.363724941223840       9.309224714539739E-002  0.115392547808750     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8959588292807        10.9467978992298        28.6396833777109     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.93320170917348        9.76781889985325        7.74277346398097     
**************************************************
     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
--------------------------------------------------
  2.689361054173412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07821987760175       0.135853917218786       3.052958070947813E-002
  5.011318100855711E-002   8.02210636100531       9.442993151099935E-002
 -4.085078030681210E-002 -4.449353566152653E-002   7.86293788201289     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48716175241606        7.58456047938309        5.99361405803622     
   2.66124553619999        7.30942020814687        6.55644085204349     
   6.64847401430394        3.46615832559460        6.07023396637739     
   6.59033830707151        7.62056532166206        2.09502712085135     
   2.52264695339831        3.21266460244454        6.36930721164129     
   2.57072802542567        7.12023426442742        2.43498718473954     
   6.53365312273709        3.46741038856014        2.17032996836864     
   2.50669733101903        3.10551724494469        2.60206149166731     
  0.499338530037086        1.26629960286136       0.215109493204828     
   4.63053531452305        1.55172143650407       0.284545217881737     
  0.613941687941490        5.32774374660037       0.354007929026650     
   4.64926268207486        5.49326768748702       0.414294288490917     
  0.544493900670160        1.18342529098953        4.15370023586669     
   4.49530820066861        1.36086486168978        4.23476777981981     
  0.610742544905563        5.36362990381834        4.21763395567365     
   4.63369933964032        5.40069912573730        4.26350938528365     
  0.795131696994228       0.886433313288521        6.21876166228330     
  0.968473429630462        7.29295403734528       0.649098030327348     
   6.55853191860103        1.26247479254659        7.69458183786888     
   4.25676710759257        1.04754139945772        6.22338806961081     
   4.36843266115945        7.57266768292921       0.722405273461198     
   2.55958410499846        1.94632631276112       0.415217486420644     
  0.160167259875035        5.68188293846193        6.12781756599397     
  0.237624924863885        3.34161552676294       0.159780245685810     
   6.61982910740635        5.65279335956476       0.817286158111718     
   5.02115955094665        5.70151172074638        6.07946614218416     
   4.85595017802153        3.53602528087839        7.89674072944529     
   2.65398244442945        5.26657263014338        7.75178159832227     
  0.152558442049850        1.58141901809379        2.19020019398186     
  0.216929401737890        7.33709461202789        3.75660977960997     
   6.79851758265260        1.72801882728008        4.51699266321739     
   4.90289721874193        1.80741960892133        2.23657549828864     
   5.11206238940985        7.62904865869210        3.94164243876705     
   2.48609732978936       0.998766317502802        3.73936096919472     
  0.987000975643138        4.95843233309358        2.34901342325089     
  0.917128050086462        3.38186617123778        4.55415965794678     
   6.38678288034045        4.96665002231336        3.75121794484089     
   3.91327603757778        5.20751825350281        2.46751522113009     
   4.09759743718137        3.28267584419092        4.55957814492351     
   2.57278280302174        5.94600149610553        4.57451839503111     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.052725212467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.18949136439229      -0.516505139604950       0.106893731431692     
 -0.678385230748294      -0.495019435580186      -0.889484373124866     
  8.879337169577500E-002  0.998850684809820       0.603075941803680     
  0.354970419422256       0.184357190488514       0.479914988455883     
  0.100634446289406       0.886403890273241       6.957524950478441E-002
 -0.215458912648463      -0.218528025645253       0.114333671800653     
   1.04777135586502      -9.589647161659616E-003  -1.11011961213884     
 -4.044998441317853E-002   1.27201689826142       -1.25597333129387     
  0.532622645967163       0.963666782391496       0.910541722095842     
 -0.722314350812491      -8.422801587744602E-003 -6.122092064522676E-002
 -0.392582223169395      -0.198247697533684      -0.228960096158169     
 -0.198296969412468      -0.288061460772926      -0.367566992766329     
  0.226273436611533       0.700686723003985       0.102568364807383     
  0.337345124871441        1.02121919419041      -0.363475190516300     
 -0.343341626567028       5.073708836942378E-002  0.448331052205644     
  -2.32344846682433       0.305218191337116      -0.467598891478525     
  0.202003894471962       0.427474973860468      -0.614397118869393     
 -0.603868866528423       0.265507717070971      -0.185263986239546     
 -0.287616134275991      -0.436364109429942       0.546166355158167     
  0.246758548892744       0.349610599143874      -0.390606838835176     
  0.248278272876732      -0.876133183191825      -0.287610485011528     
  0.361318983072182       -1.03019529495999       0.505207546540850     
 -0.300586880307380      -0.451343577974180       0.124183018785624     
 -2.176510868538568E-002  0.611452779783069       -1.13919035473216     
 -0.434725641752094       0.297855588982796      -0.256704594941076     
  0.311707981953049       0.163085458795501       0.812394426290496     
  0.332648519959022      -0.675080424187371      -0.196393411660552     
 -3.705666581869532E-002 -0.396573158787659       0.166365945551229     
  0.277327650235752      -0.266177419402072      -0.599045682225537     
 -0.287101590588547       -1.00874031893281       0.534383017870196     
 -0.926310416800914      -1.744245129358807E-002  0.283128484934676     
 -0.452261872102950      -0.394736373694599      -3.421494867385817E-002
 -0.231923962884030      -0.932454616492222       0.310096601752334     
 -0.490112563118365       0.207240523716931       0.850561328616535     
 -0.252256082290432       0.444158617148946      -0.172178932766201     
 -0.216718462416895      -0.401534785437658       0.222110827643398     
   1.07466701027081       0.590597881043101        1.46998285960164     
   1.27258915194013      -0.531107125329663      -0.625219279213538     
  0.364895834281550      -0.508013189137164       4.929253314735552E-002
  0.961916018993381      -0.117627298957591       0.539966737858811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.89824692051392        4.45365603365787        19.2188789074056     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6569861364498       -16.3088284964370        4.27546972367361     
**************************************************
     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
--------------------------------------------------
  2.717314971777512E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08105974301699       0.134254221148592       3.019804873484733E-002
  5.008067877083028E-002   8.02140448983605       9.987119479954024E-002
 -4.081092748863556E-002 -4.445012907851324E-002   7.85526703138583     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48536630638823        7.58036964495500        5.99625709414650     
   2.65092210917007        7.31244490235969        6.56542468820608     
   6.65267876149434        3.47306984659359        6.06490376778144     
   6.58950241123448        7.61821734328325        2.08983578017872     
   2.52208939713246        3.20363579076188        6.38358217172487     
   2.56314329486916        7.11336142137825        2.44519848385758     
   6.54739748164053        3.46675518585185        2.15419401855709     
   2.49881955692366        3.10900517453056        2.58737091172921     
  0.487688469420200        1.26893308849641       0.234444062274956     
   4.62132390627840        1.52829481024539       0.281588701372877     
  0.597998704151280        5.32047564921145       0.381372070317315     
   4.64855941225213        5.49444132590127       0.418522081678387     
  0.548188021577129        1.18482107353040        4.14726842058920     
   4.46284588069836        1.37691247310069        4.21266269460996     
  0.603523734104127        5.38835667394478        4.20671565225272     
   4.64190726905516        5.41964636660056        4.26414813151492     
  0.756167560547810       0.908019385192291        6.25196273110763     
  0.958288014761972        7.34521874375086       0.628069347779327     
   6.53878967138926        1.25436654951606        7.69300825571558     
   4.31119641079796        1.06351365924589        6.24788061614673     
   4.34614713732269        7.57136896831304       0.707888708227818     
   2.57491266477178        1.96126986616930       0.417802645942703     
  0.139138131916347        5.66951470908917        6.19637446863993     
  0.211281760993021        3.37474737581023       0.140646037671061     
   6.62155256763983        5.64602864388691       0.802834428229824     
   5.01645239084486        5.70587018189275        6.10430802264124     
   4.86977330789569        3.48590656180063        7.91084271117546     
   2.67187988946506        5.25068728233121        7.77271573346496     
  0.134996693747028        1.58030384666468        2.20038241032469     
  0.208506426210098        7.33573223039935        3.78787398432596     
   6.84558103093796        1.76102983959237        4.54906859129933     
   4.87378549089328        1.77967321588348        2.23165067501765     
   5.12824370118720        7.60491478974680        3.94996378078236     
   2.44544478521286       0.976930902937893        3.73526541241272     
  0.967164954238407        4.96725688921289        2.33128913341631     
  0.922924565732822        3.36196244449501        4.54512803956036     
   6.41570564493222        4.97026996342456        3.68325253637722     
   3.92513875087992        5.19023358740809        2.46933952651339     
   4.10442653695103        3.27863079690169        4.56478530776578     
   2.56234997417270        5.94637136004925        4.55257794333159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.020185539113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.23542780085889      -0.318132695957518       0.135389187592725     
 -0.705664473634097      -0.493664553932936      -0.915995594211291     
  0.100182725077458       0.944527272044121       0.657624377895489     
  0.303441962066868       9.391122015830421E-002  0.602312859507418     
  4.913002107810999E-002   1.08966939535810      -0.239807041123625     
 -0.164608943492199      -0.246603671988410      -9.913695887892149E-002
  0.684623410693456      -0.320075924980265       -1.18663866517153     
  3.203674901365018E-002   1.29760608944361      -0.969352020016472     
  0.373936234104387        1.06028058077923       0.842177909232805     
 -0.474593250008725       0.326871605220265       0.172800277194957     
 -0.309788871523720       0.127844487578220      -0.646411393755335     
 -0.100999615714391      -0.617264248920978      -0.368414191208083     
  3.953964825972230E-002  0.864841545938062       0.389604350987672     
  0.750530471712919       0.369648936284678      -6.274274960929677E-002
 -0.493873317681981      -0.429703114592207       0.901967528406035     
  -1.96201280110253       5.334100302098506E-002 -0.561591228395978     
  0.589525697548184       0.284062823077070      -0.961523409548438     
 -0.417007980194271      -0.194676800279137       0.161468628558169     
 -0.329286354488570      -0.453073100785164       0.810346437142383     
 -0.282533680612573       0.117658007611318      -0.950153387797660     
  0.305867446850316      -0.581455683136259      -0.203229848194919     
  0.349836906387880       -1.13168994380188       0.591750770055720     
 -7.072119239658517E-002 -0.426827823539568      -0.340112177391994     
  0.157767055698497       9.836424031223890E-003 -0.876059631985558     
 -0.659140205918141       0.478215413242477      -0.132997008458753     
  0.228525774670151       6.744096361807085E-002  0.460675752505484     
  0.221443297584303      -0.536798333448539      -0.250961013677023     
 -0.181554556529882      -0.157751222553103       6.704996631604576E-002
  0.356354494296987      -0.276962699946041      -0.766565849709198     
 -0.346789302189168      -0.851060614961776       0.398380547348066     
  -1.28247667673449      -0.264522359229126       1.970509659854345E-002
 -0.278637170050416      -0.275047634641574       5.034587004707450E-002
 -0.392215273335001      -0.474317557738572       0.280480423950744     
 -8.304356365722934E-002  0.326801739846884       0.846826872985035     
 -0.130700380730406       0.465570292643754      -0.250737450220519     
 -8.393291381141849E-002 -0.168359060619356       0.162850459925331     
  0.636127104329376       0.985146128101286        2.05956108381807     
   1.13203740081751      -0.352014362973232      -0.588658645611535     
  0.215828668098977      -0.353819628808427      -2.316423471684465E-002
   1.01606464356036      -3.701492039815080E-002  0.770309712818915     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.61451761290985        2.17520046529214        22.8191236791059     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9813975738826       -15.6743999590922        5.37166410016471     
**************************************************
     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
--------------------------------------------------
  2.717314971777512E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08243441445673       0.132636147868780       3.000248873193631E-002
  5.005658624412688E-002   8.02145916455723       0.104607430618939     
 -4.077712997652093E-002 -4.441331776672906E-002   7.84876170305855     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48478289060074        7.57738354562496        5.99910178435819     
   2.63846079013639        7.31520583322830        6.57376078855440     
   6.65630256616710        3.48190634477655        6.06174196345552     
   6.58839923808915        7.61694679175439        2.08413673621609     
   2.52119479674941        3.19706441868888        6.39862278395612     
   2.55467402875897        7.10694959046039        2.45442305767786     
   6.56204680199032        3.46611253320406        2.13656245935442     
   2.48971259833316        3.11508961507135        2.57147575172714     
  0.478289994408037        1.27604365197701       0.256350115048763     
   4.60754473969749        1.50473675764563       0.279086576509037     
  0.581953385728264        5.31518236300085       0.405007977990997     
   4.64725841929940        5.49101517012092       0.420167346321843     
  0.551421439678444        1.18953920830939        4.14230993755903     
   4.43332227518084        1.39601591271021        4.19017337040172     
  0.595875718604696        5.41328319231650        4.20086377863207     
   4.64114656937508        5.44062238872584        4.26329469742904     
  0.725996220672042       0.931299075321715        6.27062033137645     
  0.943777251406005        7.39397255097243       0.609477899862185     
   6.51687182649634        1.23801184678590        7.70223863270418     
   4.35871845314166        1.07730730008972        6.26115077300305     
   4.32425320424558        7.56014373369887       0.688355201567378     
   2.59098801524561        1.96444001132941       0.429562819894728     
  0.120402258758371        5.65069841717740        6.26148407808551     
  0.188439117055311        3.40776591288103       0.108077906754977     
   6.60963725557160        5.64807813745786       0.784277935450858     
   5.00989682410637        5.71114742744424        6.13683253476486     
   4.92508249645715        3.47425446150805       7.177524532173132E-002
   2.68588464317666        5.23256310178972        7.79606415225428     
  0.121660751669064        1.57297856477199        2.20059382322031     
  0.194359729241004        7.31816274068177        3.82554989238008     
   6.86864623472496        1.79187905093431        4.58698116828940     
   4.84408481494054        1.74682755885446        2.22573658483633     
   5.13850441647401        7.57594076794491        3.96523048712359     
   2.40672140696788       0.958478808109269        3.74208616267858     
  0.945322239853851        4.98192097562757        2.31290866156196     
  0.928020195542389        3.33972229089082        4.53989093552746     
   6.45159533366627        4.99324240529864        3.64481516852624     
   3.95081514888281        5.16756733263825        2.45987955721339     
   4.11428769848858        3.27275520660154        4.57037867257648     
   2.56693518515044        5.94852151845202        4.54021161998538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.945549056392     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.24751910833728      -0.140227858443062       0.215202428826559     
 -0.683788348865704      -0.446651410256807      -0.874069139345641     
  5.325184408097027E-002  0.925734495010781       0.734966644728153     
  0.191905946092636      -5.323274352071867E-003  0.709132162658987     
  8.044542355355228E-003   1.16536115064340      -0.465174653321751     
 -6.290086860322246E-002 -0.228035218652268      -0.341402280209993     
  0.288766199370670      -0.374567927960337       -1.03681971441650     
  0.117588239669361        1.29252902180240      -0.719698160197200     
  0.258374454067911        1.14103329303035       0.495889619465075     
 -0.165960218569090       0.540898099354061       0.339081568856491     
 -0.247031764015430       0.458550327413951       -1.05957239218141     
 -5.316031608730355E-002 -0.829859775613874      -0.394823994670246     
 -0.398827852259996       0.940607429671179       0.719902039864907     
   1.13289143206785      -0.316981114484434       0.253239724989344     
 -0.591950292123475      -0.941844034126263        1.19046431528174     
  -1.46755679946464      -0.188512393139011      -0.476249146669533     
  0.882060062822847       0.181684458593739       -1.10819544446190     
 -0.193286985373182      -0.617934982627274       0.509643439696186     
 -0.288055622354791      -0.496862133345690       0.988046282154852     
 -0.768046990761656      -5.763026299631521E-002  -1.33696009488639     
  0.273048689585173      -0.415011373146334      -3.653888167842130E-002
  0.241160727988774       -1.14784725792655       0.586012037540550     
  0.147707081682475      -0.316814780336074      -0.617348824482641     
  0.281719106023496      -0.646524991595538      -0.517629236289684     
 -0.764387098090513       0.515404075817917       2.416943596927456E-002
  8.170739373807002E-002 -3.322323430493863E-002  0.110445091935475     
  0.119211688341426      -0.190275916932337      -0.256851709692991     
 -0.305865646764275       1.205723751921169E-002 -2.068716013865327E-002
  0.371518194708114      -0.225986224409522      -0.669448478155150     
 -0.332829146942075      -0.404753451391893       0.247540883982631     
  -1.35643325330267      -0.565702338075898      -0.392362244324696     
 -8.934118429570326E-002 -0.109479740962165       0.111843986328162     
 -0.553920815131848      -3.695718972988572E-002  0.170848314510251     
  0.394966642720127       0.383658332812180       0.715186846319791     
  2.527403497048481E-002  0.388079647439266      -0.274856898041639     
  5.873822897163868E-002  8.062833017954714E-002  5.081725896398164E-002
  0.274656433802229        1.02120210658739        2.25098913570890     
  0.930426287203911      -0.160264075074384      -0.532141208703524     
  4.322992433186382E-002 -7.874816765428992E-002 -0.113199870450541     
  0.926872375065042      -6.615505588147857E-002  0.817953898833333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.56265955130671        3.58056836602480        23.8022274078710     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2417637215646       -15.6264287156480        6.36785690415160     
**************************************************
     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
--------------------------------------------------
  2.717314971777512E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08281696519408       0.131659392727794       3.106365485705247E-002
  5.004788320603492E-002   8.02192558797689       0.106864371417279     
 -4.074588058291864E-002 -4.437928179487492E-002   7.84274683531524     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48462426028735        7.57471271020589        6.00234970525683     
   2.62400905310158        7.31857776960892        6.57807337361303     
   6.65912188615377        3.49273187347969        6.05858590750482     
   6.58584678110558        7.61686902994305        2.07901217451979     
   2.51998834021181        3.19377515405651        6.41223861850181     
   2.54609119279620        7.10171546088581        2.46086324970575     
   6.57696304589812        3.46538608227113        2.11725224418465     
   2.47952462994560        3.12397714194963        2.55403045102302     
  0.469151117400086        1.28719895915622       0.280261460010220     
   4.59320601920897        1.48353079012904       0.279176097300810     
  0.564869521181408        5.31179495739793       0.422116065401415     
   4.64616422852975        5.48373135914796       0.419350637907667     
  0.552029473589456        1.19642967067586        4.14040243380965     
   4.40849903519756        1.41597824215929        4.16940645743195     
  0.588752101142748        5.43491804310342        4.19996133832442     
   4.63314403760036        5.46068627964674        4.26007403564611     
  0.710575152631979       0.954920552397512        6.27110542769821     
  0.924835025845431        7.43097959301850       0.598647808602810     
   6.49205357494753        1.21359140174079        7.72267985378911     
   4.39517183458173        1.08779830133943        6.25715361936351     
   4.30519527922417        7.54113577795006       0.667575565674888     
   2.60955623701266        1.95307504096329       0.452186556030861     
  0.105867880261908        5.62854432019774        6.31251520310324     
  0.169631676907168        3.42597218797899       6.576261448227441E-002
   6.58449365920361        5.65883225889589       0.758638456483218     
   5.00063818259852        5.71715638570698        6.16932321476327     
   4.94219951343442        3.41623906725620       8.514508801149975E-002
   2.69379558579668        5.21057442818621        7.81661343991386     
  0.111431556913581        1.56286380831060        2.19018472764224     
  0.173400672828721        7.29614144104923        3.86428161655501     
   6.86775058432124        1.82061073054915        4.62268610734609     
   4.81361040097250        1.71379015355885        2.21987092516473     
   5.14002814900147        7.54849993144425        3.98459664930529     
   2.37644912778812       0.942308290218322        3.76249287433819     
  0.924278903035496        5.00103518399569        2.28832843496779     
  0.935339922641700        3.31936288861329        4.53700691366066     
   6.49041017440417        5.03627122120638        3.63875629865495     
   3.98785789099143        5.14664675760902        2.44161956713469     
   4.12710047234852        3.26798636634719        4.57367801813067     
   2.58651304530098        5.95249062768167        4.53628717375587     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.903784054171     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.19342906004455      -1.227791562154493E-002  0.250710225315662     
 -0.603006865820682      -0.369323673294317      -0.854552068547896     
 -7.733968340900790E-002  0.963821950470393       0.724518298667425     
  4.614436445601258E-002 -0.112675436996651       0.861124039103522     
  4.176895457736925E-003   1.09106536346371      -0.660116739206636     
  6.342956769826372E-002 -0.142934392010353      -0.490705774582643     
 -0.115174712466265      -0.131421679434881      -0.601783778798456     
  0.234821255645597        1.24181028517462      -0.445178457429256     
  0.210246209744508        1.11261522082334      -0.175717852000530     
  8.974540898652583E-002  0.568632349166551       0.333279090354325     
 -0.219159972115255       0.715635589821981       -1.52788388767820     
 -0.132765399312289      -0.927048969462421      -0.465661700877647     
 -0.915026748335984       0.964865194669127        1.05597576077604     
   1.42946276057347      -0.925926040132458       0.570451141939683     
 -0.631794951677732       -1.43774935095623        1.32686106855973     
 -0.940751010557210      -0.386568645914580      -0.288252370276463     
   1.01889914153414       0.118951014321022      -0.904419660827676     
 -6.997141641271336E-003 -0.995604151572725       0.744606569855535     
 -0.152302053429710      -0.535312105506124        1.07869499719047     
  -1.14574157151231      -0.163516141187277       -1.42058071745401     
  0.184908359701261      -0.171353592960223       0.126655258853829     
  4.663434440715857E-002  -1.05605518085243       0.446401429308788     
  0.331515997238376      -0.156087902918465      -0.815850712884735     
  0.424432242749399       -1.04774525441101      -3.675872913741395E-002
 -0.683770441803216       0.408265682095105       0.215039573571227     
 -8.482312139799086E-002 -0.143927794091746      -9.145678247080331E-002
  2.397186044288705E-002  0.163264826065228      -0.240601018559314     
 -0.363360323749305       0.117186886661846      -5.396680729738858E-002
  0.339986707270932      -0.113980866825979      -0.370564178668415     
 -0.254360687789453       0.220678462524966       8.113286830615014E-002
  -1.16369922121646      -0.894370255866730      -0.877087866504076     
  0.114394183293990       6.087883450077686E-002  0.201264599151675     
 -0.645969206884529       0.361833106002306      -1.394701027931915E-002
  0.786216086675137       0.383027240526438       0.461885473972515     
  0.188161830336561       0.228087090780687      -4.659749748338275E-002
  0.173192692147361       0.281729215695280      -9.455736283622589E-002
  8.496338561456634E-003  0.651594993900215        1.99418280330251     
  0.697678696526555      -9.906920913569825E-003 -0.528245421217438     
 -0.162222135967887       0.236160642422420      -0.181856836127905     
  0.707923972817501      -0.140264774246158       0.722461491784447     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.50882092268229        5.99500439257676        23.3580153725101     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9986498503652       -15.6007944328762        8.01216951467875     
**************************************************
     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
--------------------------------------------------
  2.717314971777512E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08290225221160       0.129463168804000       3.038872264830272E-002
  5.005974081772901E-002   8.02314972592021       0.106062727777930     
 -4.072291235651725E-002 -4.435426544040970E-002   7.83832592251775     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48629880192580        7.57222542582516        6.00353173457623     
   2.60829739525812        7.32247776595374        6.57817050656095     
   6.66259240192050        3.50332833281065        6.05450934828225     
   6.58262629077929        7.61630729962086        2.07133704369166     
   2.51869187511174        3.19181312775960        6.42506538768098     
   2.53791734772548        7.09533715797800        2.46330039678190     
   6.59249881267747        3.46393036814102        2.09327129064123     
   2.46957025632876        3.13517034211605        2.53392368236986     
  0.460885673538859        1.30318991886617       0.303984855921582     
   4.57959595513352        1.46513915485753       0.280422525057590     
  0.546617614259459        5.31097082428885       0.430247050840297     
   4.64592798563132        5.47001588628517       0.414700752855379     
  0.547698018713328        1.20749066048575        4.14278829049757     
   4.38908123499692        1.43036765497033        4.15018789039732     
  0.579616109523541        5.45085155289693        4.20258343288768     
   4.62086768543170        5.47696603587413        4.25409834245430     
  0.710429342717090       0.978685139595983        6.25532417508749     
  0.908114443448714        7.45041814421908       0.598485618612315     
   6.46420210612143        1.17951024853065        7.75432147254604     
   4.41240135362961        1.09515644133322        6.23106454108529     
   4.28486173927567        7.51920182535400       0.647658922344690     
   2.62848392258374        1.92293862344978       0.479860260210752     
  9.876321087552263E-002   5.60656440786138        6.35085312327495     
  0.115674357542176        3.38372063484459        7.86019616766390     
   6.55066282612507        5.67731911224477       0.733137556306327     
   4.99199251262196        5.72081002013998        6.19714281098698     
   4.96047458222399        3.36103608905998       8.997456672219317E-002
   2.69579411158523        5.18779821958515        7.83660394203027     
  0.105802930650621        1.55190831175909        2.17325831500655     
  0.148996854523741        7.27839721366301        3.90344645541536     
   6.84657479128817        1.84087848443063        4.64382026882161     
   4.78378441576867        1.68059018500853        2.21511402138729     
   5.12870668855759        7.53065545969288        4.00252145767323     
   2.35887963030803       0.931706826992893        3.78843429687072     
  0.906029336095451        5.02225933272894        2.25813828483486     
  0.949898720769235        3.30623642033731        4.53182218652388     
   6.53202964944228        5.08832222979724        3.65773602916404     
   4.03612623824920        5.12592268197059        2.41897465509133     
   4.13796311952469        3.26799812942383        4.57442415271787     
   2.61553724179698        5.95511748937339        4.53992113240606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.920367839455     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.05395157075767       2.894939428128974E-002  0.265334074401627     
 -0.490897122887221      -0.324547492586547      -0.793112292157525     
 -0.268238518378384        1.03532873870825       0.619047184284136     
 -0.100226766498267      -0.230942035533292        1.00298926226220     
  3.094116643528198E-002  0.968408636984047      -0.807750717656001     
  0.202832081397483      -1.654774586798798E-002 -0.597434722712819     
 -0.482690534715941       0.213322704841017      -0.114451700552509     
  0.388452712155197        1.17829172117714      -0.180838819844656     
  0.278912753082554       0.850079911992063       -1.05603040244018     
  0.248861801555768       0.371916205532152       0.109811816401613     
 -0.180808855209555       0.900923336949884       -1.97914373543232     
 -0.328338322851080      -0.852786804274958      -0.537338428141071     
  -1.23041209532646       0.907593913923777        1.26390116081889     
   1.60078766188890       -1.29564980728403       0.897579357037309     
 -0.587374551207190       -1.80731686670358        1.34055505415452     
 -0.393011109244558      -0.557165641452550      -5.372864271755087E-002
  0.982805112032474       8.117980404802280E-002 -0.455218500019163     
  8.764029054179039E-002  -1.15827049702182       0.814520323190720     
 -5.714955644319196E-002 -0.538226657599046        1.03387578493294     
  -1.33526891549624      -0.209186593366842       -1.08139674962813     
  0.108008759378814       6.880085537284132E-002  0.244663487712457     
 -0.106493589016170      -0.862932057990900       0.209120446640381     
  0.419569709222612       1.135000648033384E-002 -0.967253795092481     
  0.546020321217997       -1.17641870758315       0.471931183878911     
 -0.379436857870361       0.199212071979425       0.407972210417061     
 -0.182778634748469      -0.226949495314782      -0.309139238626527     
 -4.443119377655780E-002  0.537022500549590      -0.189385661280390     
 -0.395237452982058       0.112679900841271      -0.122966323823153     
  0.270431452696182       6.163218134733711E-002  0.137752554568251     
 -0.128403251050606       0.789833949922316      -6.302699944373549E-002
 -0.863996371212028       -1.12348340484149       -1.26472360044259     
  0.317991859860651       0.244921560103181       0.233728721640141     
 -0.660738059550229       0.603788306859814      -0.209889186099049     
  0.965086793291264       0.347561067135913       0.190671168587123     
  0.322793393804669       8.749916493055405E-003  0.370977268040992     
  0.169669475327256       0.443589598050054      -0.227759603718370     
 -0.237323588748885       0.144346834691709        1.57931385445126     
  0.420666977856678       6.339738386148697E-002 -0.440789435364642     
 -0.313871001487721       0.461741552117961      -0.260806989612876     
  0.364158355015461      -0.227229029893990       0.529656868400062     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.57903424900327        5.76921499851687        22.7548191685042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.4196573836596       -15.5247097453707        9.43062785419178     
**************************************************
     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
--------------------------------------------------
  2.717314971777512E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83955738057501      -8.541439877254746E-002  0.101598992339491     
  4.982297454565711E-002   8.03227305869638       0.163103785860702     
 -4.229385973456588E-002 -4.606529770605763E-002   8.14070109278578     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10074721290902        7.32812903361391        6.45325461552638     
   2.27043718675363        7.05462969856526        6.88056057625376     
   6.02262164850885        3.51566386772734        6.33322613003787     
   6.11454873703049        7.42384830225914        2.42074637633796     
   2.11442862403315        3.06382700124662        6.66449621099927     
   2.23691687017681        7.04842863144067        2.59848790138736     
   6.17683928825274        3.38781596550355        2.31753479657577     
   2.20932838722496        3.20030373001531        2.66426623748686     
  0.256997087460023        1.30612031291029       0.338840427779824     
   4.12617929498331        1.10383926722564       0.431684415985528     
  0.238122415714266        5.27861976383381       0.441938306816716     
   4.13557201555294        5.16142230740183       0.471313228236090     
  0.111510648132616        1.29141814342522        4.31559825179567     
   4.06350971522278        1.18859844623810        4.41111303782156     
  0.297930707453963        5.36564486107683        4.56326961303291     
   4.00641584100785        5.18379650967634        4.51465528339855     
  0.815851494837811       0.801751135437659        6.63756725111962     
  0.528055264597446        7.16452940756116       0.748024466341413     
   6.23395742305212       0.786703553571904       0.112170566507759     
   3.70613879079820       0.806620118624851        6.40353613539564     
   3.77113368467434        7.28544403807883       0.652044960574864     
   2.19085614708574        1.64352585355465       0.631320837828522     
   7.68707378399887        5.62112341564503        6.55764483032828     
   7.73191860452165        3.23729360145550        8.22177059743678     
   6.20939438127843        5.49805900943017       0.879001527221909     
   4.44633764325151        5.48575475891028        6.54751415813629     
   4.27362883861782        3.19842722010503        8.18666927466865     
   2.12148735954977        4.94268755506917        8.25768277389240     
   7.74209306454527        1.52018891945569        2.33471885479242     
   7.64602884345893        7.37633292450097        4.38503584590229     
   5.96154907860814        1.37751554581166        4.95594989190352     
   4.57789087749663        1.54032227295189        2.32938666575880     
   4.50570728973929        7.26626710814029        4.10521625605638     
   2.16400344734868        1.00555606881895        3.89636339065311     
  0.475139065652064        4.98637790800803        2.51490842058084     
  0.439538184433804        3.23068958004129        4.87421178128676     
   6.02821664110829        4.77944293462218        4.28367944327360     
   3.80587481849180        5.06232102864293        2.58200603413624     
   3.68486106386708        3.12191236493374        4.69869456411141     
   2.17622399060259        5.72542373337112        4.64471293541992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.206446972843     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.221628017621357E-002  0.590995188872166       8.934591612005466E-002
 -0.962546687806993       0.262069153544404      -0.860944894826621     
  0.296952593527000      -0.878720120266704       0.550265792504426     
  0.703820418630462      -0.170676555467317      -3.631905618113394E-002
  4.135335342101630E-002  -1.16290096122639       0.336393689661092     
 -0.525980040447544       0.816876617220680      -0.113979473731219     
 -0.183723645672908      -7.985297560042209E-002 -0.124411356232791     
 -0.349649045176475      -0.846763256924087      -0.656248720708291     
  0.581110707012431      -0.663109848688015      -0.640792526887899     
  0.201438686818725        2.28091103155367       -1.43264853031852     
  0.170226202320354       0.236051963992396      -0.348612311614330     
  0.473810568006733       0.448937493583874      -4.346974222813865E-002
  0.534933256076934       0.236922020686247       0.951008079900990     
  5.038658139012718E-002 -0.564601440750815       0.109918902303192     
  -1.87585110401345      -0.452532676436390      -0.927440551279586     
   1.99501376269311       0.697340783780134       0.282647083992442     
  -1.38522615716084        1.24866269470989      -0.400557145051909     
  0.671426213848481       0.218028207994231       0.676162185961934     
  -1.06482234865782      -6.430940457081925E-002 -4.458407300310752E-002
  0.669030462737965       0.524553737235799      -1.797307200477002E-002
  0.586516058026655       -1.08978603043237       0.990192870637345     
 -0.213143604967939       0.201232429786383       0.618921672984149     
  0.496835546172605      -0.823121898676863       4.162027353946274E-002
 -0.267659916025238       0.169392239855579      -2.526670481097962E-002
  -1.34634061797980      -0.447962424653799       8.060418221992441E-002
 -0.239354903314148      -0.167593052876058      -0.749368462403095     
  0.705842429456581      -0.544803585385586       0.177774272919858     
 -8.384747321549484E-002 -3.960889951584608E-002  6.892579736394662E-002
 -0.270879851882259       0.273836420863325       0.452892563814729     
  0.157464240833341      -0.708488655719396      -0.556503794393179     
  0.530390437888475       0.763844439677307      -0.167499225211496     
 -0.147392898740285      -3.793353656516567E-002  0.910911187929440     
 -0.559319168499691       0.525138417642943       0.532917628297974     
 -5.034135327367591E-002  2.826635657848714E-002 -0.181034729925099     
  0.500639616154652      -0.105324397186517       0.487888537748957     
  0.154740140467269      -0.378399969883438      -0.426303759923798     
 -3.350053499661106E-002  0.151152143687484       0.164166436196247     
 -0.125089622288577      -0.499937772502457      -0.699546884633048     
  8.063093091496065E-002  0.164727886054941       0.177589770975112     
  0.182454574543774      -9.625810488710210E-002  0.751872639922851     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.57141287926221       -12.9034331879958       -27.1425883911160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.36012917820306       -32.5261074462022       -1.36414435225128     
**************************************************
     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
--------------------------------------------------
  2.745736665558936E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84100452029109      -8.971128960067042E-002  9.952826153032190E-002
  4.976827844951159E-002   8.03537946895380       0.177502035213318     
 -4.225839707992027E-002 -4.602667276726513E-002   8.13387525865201     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09398745759714        7.32760415409399        6.44480545072344     
   2.26906045492890        7.06982005097843        6.89637772412535     
   6.01160961012707        3.50180022302471        6.33513066505482     
   6.09877943207013        7.42073926856159        2.42238699761932     
   2.12138068282724        3.06646283364513        6.67514791855180     
   2.23653665243646        7.03505234061791        2.62015296347485     
   6.16179949062363        3.38508355701956        2.31841538400388     
   2.20657496407658        3.19782131090169        2.66136642946484     
  0.269280889139624        1.33373189475858       0.333222884831805     
   4.10600521186188        1.10518528769571       0.428648758652723     
  0.260426734874988        5.29811941878393       0.440859174176460     
   4.11006407558507        5.17591222379245       0.469893964578813     
  0.106444096032384        1.29206701730557        4.32397129131486     
   4.06853326911783        1.20796341921700        4.41072241942823     
  0.307704389384057        5.33542687817502        4.54568520785290     
   4.02031457363894        5.18363033345904        4.51858979268540     
  0.842020151835305       0.810869885907419        6.66077559847663     
  0.529698363413901        7.14202209100355       0.789527097188117     
   6.15963317542977       0.711736674344106        8.22077243821225     
   3.71144748684290       0.810207698705328        6.39015711528558     
   3.76704185736439        7.27481386321626       0.701678025570988     
   2.21342398460467        1.65692746110866       0.621004137437950     
   7.72667129168816        5.61494031057436        6.56907980855395     
   7.74655743780079        3.24853054672003        8.21174460417006     
   6.23330012292698        5.47499510660509       0.872251757953746     
   4.47552982847852        5.50491623034161        6.53184208732268     
   4.29043580833624        3.17734510015699        8.19768114247491     
   2.08784682309790        4.93883608924353        8.26384696177553     
   7.69344582216842        1.50241553054254        2.32661679692308     
   7.59144718600365        7.33811302870348        4.44305308390639     
   5.95229325840416        1.42004443045699        4.94401595678189     
   4.56957477707922        1.57241144811776        2.33843520907912     
   4.50838648120695        7.26324755830731        4.14270830956566     
   2.14309163386283        1.02073412555750        3.90514998931058     
  0.492471864899924        5.00758035911290        2.51065403520798     
  0.445407510249428        3.21940729504968        4.84208962707548     
   6.00280275138026        4.76309052051881        4.28865088638114     
   3.80931746046640        5.09490927286008        2.56043922581739     
   3.67090516411556        3.17250745069597        4.72432651998972     
   2.16023188918797        5.71349372497843        4.68705877725649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.268363318537     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.391782264399072E-003  0.452188830924469       0.100181150901516     
 -0.888468040409276       0.117849576491992      -0.985166892534128     
  0.354770039589887      -0.758829118320385       0.714658555643583     
  0.748140319645502      -0.199881485397166      -6.625683618691930E-002
 -1.197331677174675E-002  -1.02828766592886       0.120359199830355     
 -0.557879583720601       0.921388039051492      -1.940178866242820E-002
 -0.151614564366521      -4.277831801254926E-002 -0.269164594063321     
 -0.244420275580347      -0.784779672268689      -0.545882173269107     
 -3.962315057880081E-002 -0.930962329889340      -0.403201834246486     
  0.594022875690527        2.17231519779551       -1.32759369680953     
 -0.559698522219071      -9.264745275177419E-002 -0.319007513593514     
  0.852764391806512       0.196042886416638      -2.707513784838511E-002
  0.407451675949900      -6.016899824685637E-002  0.745314937078552     
 -0.153721318404485      -0.579259852912363       0.132208516944163     
  -2.11332105152921      -0.192182910399134      -0.393449441673548     
   1.61937845289481       0.919646294812176       0.189522099446133     
  -1.50348451353640        1.32204537230381      -0.502149590481947     
  0.760001645852861       0.578326373213232       0.553262459947677     
 -0.746180974870658       8.500391347791503E-002  0.120296958091593     
  0.603434999625115       0.516238127141986       1.082566761223603E-002
  0.491391643102269      -0.772077044902456       0.758208691450103     
 -0.369079673247780       0.160066662278533       0.811564281385542     
  0.394798644441978      -0.876555821444598       0.113619264463211     
 -0.262092895353915       9.838304274081251E-002 -8.578349358287007E-003
  -1.24077027330003      -0.281491265073554       0.162077417075419     
 -0.471273770444210      -0.312279774285358      -0.421117931599859     
  0.551924758377718      -0.303782156267280       2.673102549596777E-002
  0.312630726173395      -3.973186365852512E-002 -1.518598348283357E-002
  5.954759600935247E-004  0.230755208715327       0.322498852340713     
  0.361717817795178      -0.244197568131732      -0.753233957697149     
  0.655079588630704       0.599304339291587      -0.145356849218340     
 -0.250634962080012      -0.165797065093650       0.936749794216495     
 -0.571318044276588       0.387038459874136       0.361849869293899     
  6.369836499705379E-002 -3.024940107092110E-002 -0.241363680144762     
  0.472512733685421      -0.245591732558454       0.367433589234241     
  0.142963759435125      -0.218428277745365      -0.358359142179305     
  0.205828774136453       0.152019264727014       9.438814326087913E-002
 -0.190590982087580      -0.669626953388325      -0.349122435176663     
  7.194382220960553E-002 -8.486040407418280E-003  2.916857888968373E-002
  0.693818741999593      -6.900126860431377E-002  0.503264109295556     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.36645399117150       -10.9888956005069       -29.0446227470121     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.10173964211588       -32.0005942675998      -0.626057735943585     
**************************************************
     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
--------------------------------------------------
  2.745736665558936E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84128079338560      -9.484058654140973E-002  9.624499482763549E-002
  4.971973402923712E-002   8.03826939815296       0.190443376963362     
 -4.221725443833648E-002 -4.598186134441398E-002   8.12595614345639     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08736296876715        7.32669309301383        6.43248350018592     
   2.26539153758781        7.08480125766661        6.90849329003811     
   6.00018463327656        3.48589341273702        6.33658614319096     
   6.08365111218376        7.41793611930470        2.42088058014239     
   2.12914503112189        3.06817403579036        6.68386501373180     
   2.23523573753434        7.02217072881886        2.63963764701763     
   6.14514160632615        3.38091431876789        2.31717826340494     
   2.20232381885390        3.19290418174532        2.65728525385733     
  0.281879618168548        1.35832265728101       0.326727582379040     
   4.08944488013704        1.11744774267137       0.418140925036855     
  0.282191477491967        5.31749978475492       0.436785377856357     
   4.08702683414824        5.19078688786886       0.467238258976435     
  0.104742177446122        1.29374327121661        4.33476328854513     
   4.07299689287723        1.22443741009171        4.41025643944596     
  0.307618083144241        5.30422818463725        4.52635547036074     
   4.03890771765945        5.18720431344558        4.51892525762027     
  0.845077992190983       0.836462265406720        6.67406899658360     
  0.545160021102319        7.12692460935841       0.839642273806682     
   6.11749131108041       0.682792656542041        8.18715515880235     
   3.72256763999562       0.823612992415001        6.38251666091731     
   3.77179276602567        7.24518267186812       0.760913069901057     
   2.22960910963466        1.67229636276157       0.618260693697983     
   7.76935785459866        5.59898946707915        6.57405081608002     
   7.75445585983796        3.26128728512030        8.20109072785750     
   6.23573508868711        5.44955956687441       0.863238743304026     
   4.49762224558558        5.51369508243768        6.51091562577380     
   4.31306993699863        3.14970833882135        8.20841654216465     
   2.06018084923519        4.93621669533737        8.26877286789252     
   7.64544712642584        1.48860326992141        2.31856890539483     
   7.53799326068340        7.29688730507256        4.48803616031454     
   5.95603656302116        1.46777067128652        4.92811190597341     
   4.55775442657366        1.60074699705004        2.35659239180189     
   4.50456965281172        7.26594709700698        4.18507040140953     
   2.12261108914483        1.03571729475324        3.90501418629334     
  0.517978052851606        5.02414066168742        2.51454394721790     
  0.449735721011625        3.20600264180851        4.80336615318683     
   5.97926876080104        4.74593989644830        4.29565190997097     
   3.80907935730481        5.11596359867251        2.53015061967452     
   3.65879988489147        3.22822247435711        4.75222577539321     
   2.15524206876558        5.69844757870396        4.73641524899511     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.337431713677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.220115346598132E-003  0.297965952155715       0.175541242175258     
 -0.745525629293188       9.129849346677751E-002  -1.01085500781947     
  0.392410703127412      -0.644515543629921       0.919302347679523     
  0.725100388589494      -0.229091937209415      -0.143275885082621     
 -6.799323772526350E-002 -0.801520107000252      -8.257965733871858E-002
 -0.523946469171480       0.972191325448744       7.165136936065784E-002
 -9.573186165757862E-002  7.702633671065197E-003 -0.433926257081107     
 -0.147258603185396      -0.694077755425044      -0.455471297733826     
 -0.627891700552587       -1.06905360993191      -6.113708150943307E-002
  0.967825498402021        1.74741474932187       -1.08875055337213     
  -1.44608044322864      -0.450565803216439      -0.221644075549700     
   1.21826724460111      -5.310404748235712E-002 -1.351047668082815E-003
  0.273356351973213      -0.304539525600697       0.521609648532308     
 -0.242857662261819      -0.481774113893686       0.106485893797997     
  -1.99642753805846       6.361133255048494E-002  6.638126873845893E-002
   1.17305490173166        1.07073319234999       0.113603823430053     
  -1.41029175932787        1.16535094910510      -0.638429368004744     
  0.714988220702980       0.905717988498608       0.308914764985539     
 -0.396360420668062       0.227643883629302       0.316541974213700     
  0.409914218924282       0.407525517828416       4.292824039483012E-003
  0.345894926053594      -3.830549142839422E-003  0.412308437198395     
 -0.536076476249157       9.232041859643535E-002  0.897125168853749     
  0.236356392066631      -0.790537337779361       0.252798695069158     
 -0.240701657365245      -2.907442933802913E-002  1.966384177236863E-002
 -0.857774430962879      -9.158539293645604E-002  0.238488184538409     
 -0.637924998116356      -0.367291275982612      -1.322009690967394E-002
  0.396691240243866      -0.125870924414160      -0.128386603808085     
  0.738753933115169      -5.741081939840821E-002 -0.160772486546676     
  0.241950865961344       0.157924006162259       0.163233399177190     
  0.605915585691752       0.193153991728601      -0.955069691498998     
  0.644615517691051       0.336128625271953      -0.136614402903043     
 -0.380037553350019      -0.325198930749428       0.893139657965049     
 -0.552199786215554       1.086495713981320E-002  0.179192312493098     
  0.145878001471889      -8.068527202984506E-002 -0.197671235430814     
  0.354365400965647      -0.343902009408522       0.221876560526674     
  0.156651128520709      -5.074186654799692E-002 -0.253195135834018     
  0.299469174849851       0.211246436292088      -2.517991782835807E-002
 -0.193795680488123      -0.815781499096704       4.637081842943293E-002
  8.307539008197150E-002 -8.224557322993351E-002 -0.119720115732576     
   1.02201321461499      -4.093194511833906E-002  0.225131235041513     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3239276891144       -10.5614385913299       -28.8006037660256     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.71580384540970       -30.6687573891792      -0.103922560520555     
**************************************************
     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
--------------------------------------------------
  2.745736665558936E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09542355976414      -0.133353864626036       5.026894731943846E-002
  5.064406131524817E-002   7.87118775372532      -0.192956453102944     
 -4.159602408233114E-002 -4.530523448917790E-002   8.00638203341615     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13658183153393        7.44720521669844        5.81862088408000     
   2.06996851914738        7.33559810537020        6.22602556347074     
   6.15155404140554        3.56752852549125        6.02024482194754     
   5.98998845452929        7.75235687192824        1.90677558777419     
   2.14151051169507        3.38099312373204        6.15124749790771     
   1.95139464486639        7.47801123963022        2.11285798320396     
   6.00293037609435        3.58167166184278        1.88647366118871     
   2.14133847896592        3.46820213374557        2.34591359218703     
   8.04884846356068        1.52762440024346       0.122909571646896     
   3.95756744382710        1.57530882806827       0.239110334948834     
  5.684544278010550E-002   5.60637549259338       8.170038097985127E-002
   4.17564618451751        5.57352029707197       2.767149720931990E-002
   7.99653378857863        1.52631488967894        4.18150148122444     
   4.06023866225008        1.60179138352105        4.09823184124196     
  6.344987903928492E-002   5.54598622499234        3.95272066811292     
   4.10084645599663        5.51524206417978        4.10640304142866     
  0.237297959108106        1.29571048021752        6.13492031164182     
  0.247614626165123        7.56785708121179       0.417996063055781     
   5.89569681508673        1.16548253315542       7.676159070290298E-002
   3.64754098546350        1.45910015721079        6.00939954709975     
   3.62662014325421        7.48959039617431       0.310037650556043     
   2.04700642270363        1.95146357144069       0.457610079506474     
   7.82882984821803        5.90867456453915        6.11940549654990     
   7.65068428891796        3.46141118161753        7.80783518237204     
   6.02550258067388        5.70654020650942       0.319793961284497     
   4.41312082447424        5.66026624865145        5.93478100186665     
   4.32003075048663        3.59423243154501        7.88566545927452     
   2.05353751841358        5.24587809987396        7.73657546384993     
   7.70097144157537        1.80508508577684        2.23709140434214     
   7.71260725818365        7.34707312044022        3.77076508573551     
   6.23519147004873        1.72418028326576        4.54279216107547     
   4.35114138367044        1.84764680584806        2.24804882819051     
   4.45499560080103        7.46202729810078        3.73653314158665     
   1.87269729442139        1.36686965723756        3.69131974778918     
  0.357039919109882        5.26486759837953        1.98895477711215     
  0.510597276935904        3.69736550194120        4.48164082464282     
   6.12515383920031        4.69889856603936        3.83321645704796     
   3.70366419165595        5.28801557149339        2.09404544334711     
   3.71278611806773        3.55228762212370        4.32312881993343     
   1.96027105713936        5.88175453154815        4.39078337429123     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.411082316015     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.173158205572519       0.541143780871230       0.262091737246335     
 -0.712631169221629       0.107098236630250      -9.309535114415660E-002
 -0.542038733215329       0.642570784268754       3.673531397217223E-002
  0.921402213266705       -1.02214892122239      -0.176699438587494     
 -0.235271463333086       0.326719832529578       0.777378948640703     
  6.645817593368446E-002  -1.24536754243196      -0.256704914834508     
  0.604095440022557       0.493406495856991      -0.574021530316633     
 -0.779494296576720       0.708602527270836      -0.518294657959395     
  0.124145244217042       7.827471756083673E-002  0.948821376852624     
  0.250279143302301       0.446603529907567       -1.16255915061341     
 -0.227812265350790      -0.137407955657343      -0.567156235106804     
  -1.96720705269845      -0.589491470884451       0.502957153373352     
   2.41086893221752      -0.329638106265637      -0.291832366856742     
 -0.414248272773029      -0.355632401940201        1.63534129670691     
 -0.650393952489879      -0.169726127374965        1.08958897448918     
 -0.468813068048402      -0.408135896468928       -2.09515656494465     
  0.237005133539587      -3.095999950576542E-003  9.658939172393635E-002
  0.201162609140928       0.191720123685381      -0.425059035447140     
  7.449440658406815E-002  0.134837565862992      -0.728903055138629     
  7.852741723759055E-002 -0.750898725046939       0.495989567617865     
  0.421497241455939       0.178515152047314      -0.365391707043898     
  0.189425994787994      -8.031335141439951E-002 -0.226701519880943     
 -5.530799947044653E-002 -0.659899944103692       0.257304096570138     
  0.361163401123254      -0.175915423708963       0.203780659511261     
  0.567573289580980       0.621629548920843       0.508411956191841     
  0.188925661797564       0.599431125259058       0.917495304462497     
  0.266578159669911       -1.00978574695052      -0.193174628363340     
  0.379091950704571       0.370279956147213      -0.609567634535925     
 -0.281977969632660       0.133457129226982      -0.560734572562322     
 -0.153622762730356      -0.393794673539034      -0.430703104388834     
  -1.76112743347092       2.193560285330533E-003  0.266834019281940     
 -2.259646641010035E-002 -2.550149169627884E-002 -0.315456607098192     
  3.818356365966759E-002  0.269387230560570       0.315297133865112     
 -0.131853807816300       0.494469892826179       0.562364323538288     
  7.044206725458162E-002 -6.226587960975381E-002  0.165048672806400     
 -0.625581001272057      -0.516724229206301      -0.465362874843197     
  0.675923441577042        1.43149624748154       0.668217835836941     
  0.354785163182217       3.409403906548526E-002  0.958154301214208     
 -0.215838397379426      -0.364609947035462      -6.491920039182911E-002
  0.586874335005897       0.467374988893861      -0.552904802698202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.3835785801404       -1.01374843416098       -2.08970137659841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.82640186154931        19.5341739421714        2.04638167418197     
**************************************************
     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
--------------------------------------------------
  2.745736665558936E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08820070800387      -0.138258976887631       5.596318608312994E-002
  5.063204498882616E-002   7.87567995185886      -0.185135905849314     
 -4.162674589864434E-002 -4.533869583848942E-002   8.01229535334441     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12732102670301        7.44122065574823        5.83612424462280     
   2.06536953750012        7.33498267062271        6.24417551303806     
   6.15096848715945        3.57260243527693        6.02958031183961     
   5.97973351670590        7.75970517695609        1.92213627578928     
   2.13802778852117        3.38719055041286        6.15315254676480     
   1.95615310992873        7.46661586374996        2.11304060578006     
   5.99106679048610        3.58299540280422        1.89836732661353     
   2.14836487086105        3.47770401844034        2.35898625856072     
   8.03839876587685        1.52971528699947       0.144240551812641     
   3.96042494742496        1.56870995332721       0.263227055462259     
  6.948344412413793E-002   5.62182190364856       8.175950094295684E-002
   4.15187746128875        5.56785644760101       1.725587882204203E-002
   7.99157471363174        1.51318781868222        4.17753569123031     
   4.05178863982530        1.60672840738013        4.13087430458874     
  9.770698241900391E-002   5.56357806387960        3.97118054201130     
   4.08839411530160        5.52647740198247        4.11741490639871     
  0.236637811426349        1.28880528120342        6.12209745805085     
  0.240274749920739        7.57708206784506       0.440210411192744     
   5.91497871587196        1.18144453293829       5.964449784490295E-002
   3.67249613257417        1.45415087636276        6.03239961008160     
   3.58890105074852        7.51180026380762       0.296038161376719     
   2.04422465202860        1.93361278609057       0.475815505595501     
   7.81134890021952        5.90084475528120        6.12498419254034     
   7.65390270904916        3.48411114535966        7.82396711123341     
   5.96606777154673        5.72593737194509       0.315562107670247     
   4.39307898475181        5.65836194505607        5.98726395819260     
   4.34397641293443        3.60040634822386        7.87425692543196     
   2.03159689381178        5.26468095598702        7.74845617280361     
   7.65422328631729        1.83762231076499        2.26094144773254     
   7.73488856930607        7.31348267090434        3.76256910038291     
   6.22035040513727        1.75123034293381        4.58240615513638     
   4.35853799334329        1.86663421252029        2.24388798711902     
   4.48626826133094        7.46113250627988        3.73824043228804     
   1.86092678072852        1.35254395533340        3.67003943335799     
  0.345808020507217        5.25219693008759        1.95454082188587     
  0.480007557573946        3.70143437679153        4.48074970924741     
   6.09958069974066        4.71573967601907        3.79828468868812     
   3.71719172229496        5.33990685674754        2.11048899558886     
   3.72023053807871        3.50962365933728        4.29394464276233     
   1.94377519896535        5.85873315842729        4.36755052115877     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.348286326996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.227158543408739       0.715705366444530       0.283067270831431     
 -0.745221595140843       0.280612060824552      -0.147759929298301     
 -0.412753005476565       0.674351531331112       4.948513012748936E-002
   1.01906486085530       -1.10551078996808      -0.299976042231253     
 -0.277601405719377       0.173194914330889       0.752093578713336     
  1.888514652124517E-002  -1.19126708363607      -0.275395742722618     
  0.734310165951551       0.675810965836567      -0.699494697114125     
 -0.898309108126641       0.602364807019576      -0.630742056085957     
  0.129494058675792       0.172045455114893       0.698872770297553     
  0.255873392792242       0.617110573808480       -1.43924571471715     
 -0.634353818268283      -0.291588273562138      -0.562198360429399     
  -1.95043679579436      -0.419480494506154       0.749718036875777     
   1.94662768829821      -0.206927805594481      -5.640797613107142E-002
 -0.103864592821639      -0.712055865074953       0.919977862924440     
  -1.43898137565787      -0.591637660315740       0.587705404549178     
 -0.158129105978679      -0.531353445535425       -1.84033170463828     
  0.370399295182479      -3.842834396057721E-003  0.223992661699630     
  0.174431847806230       0.165698956122539      -0.498038834144672     
 -0.117117216021424      -2.021566688435241E-002 -0.572478095188220     
 -0.215198411236650      -0.693083589594338       0.465801493135897     
  0.579130252739814      -0.138612763556092      -0.381963729227317     
  0.147339548134953       0.131642272284059      -0.253067604808850     
  5.770599679832477E-002 -0.575700018593558       0.405499532261069     
  0.377672785074647      -0.312123254631320       7.587492046873227E-002
   1.06811586064518       0.736977634418287       0.494156411578836     
 -2.767862353869094E-002  0.552821217592146       0.225226113858488     
 -0.101820344682034       -1.01459725288975      -8.299838096755044E-002
  0.689009098830399       0.225589480193570      -0.722191356228511     
 -9.267256188144472E-002 -0.132761823859783      -0.561736427378643     
 -0.291408309930713       4.152713394666295E-002 -0.383924237584499     
  -1.33698783606408      -0.368930712761658       5.724512512625547E-002
 -0.176544045402771      -0.287761423988272       7.655273882991655E-002
 -0.185326177038366       0.504257134962706       0.587699327468772     
 -5.829205440346450E-002  0.622767104198320       0.672540881568598     
  0.207422577125628       1.373574406092511E-003  0.569868362255493     
 -0.272660588323318      -0.525079602817400      -0.295295549490959     
  0.717414441854806        1.55715502487983        1.16956268801648     
  0.100467924613345      -0.162402252837572       0.616590284218730     
 -0.469122903064490       0.242539878059438       0.263402734528241     
   1.15411336494514       0.586838750420684      -0.234183349461323     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.0509800518688       0.478980486106285       -5.73544165160287     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.75724383190482        19.7073629601659        2.70191551046756     
**************************************************
     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
--------------------------------------------------
  2.745736665558936E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76235820489455       7.277845720497601E-002 -0.109374369803342     
  5.148265986289862E-002   8.00006090647262      -0.197940403969391     
 -4.259204048982800E-002 -4.639006790502415E-002   8.19809477636805     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48028541624486       0.120317303355533        6.06943057409877     
   1.74098896459291        7.79518076492673        6.36075004824026     
   5.54133790155783        4.31481278790485        5.89479250987156     
   5.63576373121532       0.363446368880301        2.09706220414303     
   1.60914081392653        3.92376988089057        6.33600362049321     
   1.69625943727373        7.71359066898150        2.18945982447660     
   5.57195636969102        4.20827624075397        1.71781128738440     
   1.70780369126109        3.92380931996200        2.36643679295398     
   7.58059598364455        2.11652925582690      -0.111731239960079     
   3.71667427421372        2.22286864378757       8.037594895792825E-002
   7.55673432667396        6.08756734378180       3.253351282684259E-002
   3.65814079714168        6.02554807783886      -7.888450776918292E-002
   7.46187306324606        2.15903837608741        4.11145155273209     
   3.54410053052297        1.90280564026134        4.23808914346310     
   7.59967650837671        6.13583100552885        4.06042209096526     
   3.66965304479652        5.97559435948271        4.00514161233307     
  0.274042730984524        1.62776907059293        6.21017576014134     
  0.140741925494869        7.91695476923351       0.287633975153899     
   5.61772084455554        1.70300894057340        7.94247354157823     
   3.37286823685280        1.57712644881323        6.31688091466868     
   3.26396357201363        7.75255364792644       0.264240756057083     
   1.70822618174101        2.48463291619508       0.567242142570548     
   7.31969186214087        6.32222623528454        5.91862820080804     
   7.26501316543880        4.07336715111789        7.76179576432291     
   5.59246706879941        6.36210635559461       0.315526930775330     
   4.05754916446826        6.31823526521290        5.99874918404378     
   3.88440772076658        4.11843357391715        7.72808988517646     
   1.61680835957802        5.72927541233328        7.70554973522499     
   7.09867544533734        2.35059857512892        2.07017492839418     
   7.11968811469482       0.141126169994473        3.88852482178156     
   5.48832159473296        2.30859978721275        4.69255154773141     
   3.99886004070872        2.56677782117279        1.96624960445668     
   3.96731578231181       0.126156375027891        3.83244908036408     
   1.63618839846019        1.69647845528000        3.56976375062458     
   7.75820407971419        5.98465311991812        1.99202256441806     
  0.184962541383122        4.04617704614999        4.47228540554019     
   5.60800626192412        5.60390029063415        3.80131467537920     
   3.33551640721729        5.64990967418878        2.08449891353958     
   3.21395763290422        3.76561730203459        4.58816700822419     
   1.74632350517190        6.42437429058799        4.41017009507938     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.146512053368     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.702637869411618       0.869339475514854      -6.369298256189980E-003
 -5.255957264946048E-003  0.490285816131154       0.301387125898047     
  3.963244946335801E-002 -0.420227822073984       0.559073207443365     
 -0.317762395209026      -0.361065112216065       -1.11194062472909     
  0.529283844775677       -1.14205710095800       0.145528246963751     
  0.469350729571626       0.895044221130462      -0.786066377108017     
  0.449167173934229       0.654541955645475       0.312112307423045     
 -5.804879423582444E-002 -0.954780396408515       0.269857801584112     
  0.207282260186348      -0.286840531608713        1.17270466255909     
 -0.880089555288834       -1.34341454629355      -0.801812360007311     
 -0.288517626630800       2.292113719932475E-002  -1.72369244904765     
  4.847715612599432E-002 -0.604050851320888       0.158048832752978     
  0.500430667088886      -0.956320719790884       0.105682961765963     
 -0.208392968846241        1.51566154079654       0.199417868171911     
  -1.21738572756823      -0.259089711997355      -0.743514209831526     
  0.250141504509560       0.267340120232793       0.632931109915761     
 -0.665754859031613       0.729589318749065       0.271491343123665     
 -0.147222490610340       0.752536765282476      -0.246227220162411     
 -0.282709230515157      -0.153049246801808       0.187661901726659     
 -0.341616037587282      -0.151506808248570       0.759935826778616     
 -1.038733227066111E-002   2.08936546506067       0.279136931806900     
  5.570224114702481E-002 -0.495463377041557       -1.41837510907100     
 -0.573129508319337       0.230787809793398       0.398674592899157     
 -0.588678752410227       0.416660585483944       0.415278974406458     
  0.313923345652558      -0.191233213711155      -2.299605771951866E-002
 -0.550732138991498      -0.130016204196747      -0.374843813316256     
  0.499581050665680       0.166332464800183       0.113263496039486     
  0.571052902543286       0.264599501167833       0.874713308499899     
 -0.113993361393215       0.352283261299671       6.646300133120529E-002
  0.146818888234108       0.199243817840287       0.257786902872672     
  0.603180046222420      -0.398333098054873      -0.590901847717258     
  0.103594820485617      -0.606203016785807       0.287038762227234     
  4.869123210980602E-002 -0.683384581037258      -0.133681071643825     
  0.477369175907819       0.471814241502364       0.673487459746017     
  0.614735733296707      -0.901952551810110        1.51712863531587     
 -0.730767719231666      -0.738915464827941      -0.626198292322336     
 -0.232284888785783      -4.900103738404701E-002 -0.258030830886989     
 -8.544551011467615E-002 -0.151623419061000       0.268058777936777     
  0.102132958794493       0.922549772225456      -0.638295061099793     
  0.566448739635959      -0.333686090258376      -0.737662759307248     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.3631803079321        24.3981538148389       -8.83389544825945     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.37521694675085      -0.754226215547073        15.5567506287130     
**************************************************
     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
--------------------------------------------------
  2.782035668821577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76030070675363       8.049693265815722E-002 -9.962204706521122E-002
  5.145901173993463E-002   7.99948128170919      -0.194065720960368     
 -4.259281746667644E-002 -4.639091416664520E-002   8.19824432848532     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.47860292378152       0.120523612114018        6.07367837794869     
   1.73263185387258        7.82194667905265        6.37363588374883     
   5.53934639208474        4.32125320933068        5.91387405123574     
   5.62676409190261       0.370974642457458        2.10968425182329     
   1.60441388564479        3.93409319525253        6.33149376733772     
   1.68554668990002        7.71612452239786        2.18412274813702     
   5.55460918408832        4.21085312880090        1.72160004316590     
   1.70982233338117        3.93659239365145        2.37194119587157     
   7.59179660186378        2.13065934646323      -7.219918761293784E-002
   3.69474064395388        2.22860229434804       8.439495726097185E-002
   7.56554780972428        6.09608552463135       5.993730080324686E-002
   3.67451953942467        6.03044023684183      -8.731122892127524E-002
   7.44129571225442        2.17005034038141        4.10673923006153     
   3.53487270875015        1.90199696198637        4.24005285608599     
   7.59892212333356        6.12643277103447        4.04845528146310     
   3.66637697138209        5.98091608608167        4.01312465751905     
  0.260552882061141        1.66115834373972        6.20190707723452     
  0.131989720919509        7.91537403404289       0.290917832441824     
   5.60092201776287        1.72919134927082        7.92553237831544     
   3.35136610614807        1.59776262781286        6.36688520431751     
   3.25833188688904        7.74848556277272       0.330737644275917     
   1.71775654838267        2.50439539388135       0.535637017162132     
   7.32604930522419        6.32905793418079        5.92500288053788     
   7.24988633411413        4.08107937913953        7.75882099134861     
   5.59292804650225        6.37444578639923       0.316298488181906     
   4.05654878867970        6.28535996450070        6.03838701948859     
   3.88827378177906        4.12419220505249        7.73951390824697     
   1.58914656493388        5.75572277573291        7.72874330856426     
   7.10654889721369        2.32916086915990        2.09655666507599     
   7.12314023167364       0.196393599679042        3.92810719811482     
   5.48765496082713        2.31928738787727        4.70403097693995     
   3.97055823065113        2.55727659581293        1.98855301061241     
   3.98871771547064       7.052510732549694E-002   3.80499625750370     
   1.64826417194000        1.67032644033034        3.61422539161213     
   7.76691378415236        5.97319829557115        2.00862088508586     
  0.187649770795294        4.04772248130627        4.48139701674417     
   5.59268603526219        5.61309354545955        3.82954864748052     
   3.33439399116828        5.67838447128193        2.09419138501749     
   3.23597545544651        3.80800631665325        4.58606644549441     
   1.72389930118523        6.40967781602417        4.45198794067179     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.180882892280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.820407776979551       0.855457341878207       9.632041446216454E-003
 -0.185785194305801       0.336278014695589       0.205437009997899     
  0.170314643262106      -0.541013289509517       0.509326296168682     
 -0.346718186287052      -0.449847350632111       -1.16055113854786     
  0.508996070451697      -0.949618228575244       0.209068462373307     
  0.628648953446974       0.874226967714352      -0.562092538330474     
  0.367771279029602       0.575669094066540       0.349732361382356     
  0.101250444270508       -1.05931253405542       0.295754755477984     
 -0.193727513071094      -0.279866440888480       0.668165919850805     
 -0.584116487357979       -1.33993927784600      -0.669116967093768     
 -0.603060572788203      -7.226876825682839E-002  -2.01017645117901     
 -0.297604365662350      -0.329021332940847       0.363423202339434     
  0.764379342968936      -0.959397503775941       0.511425816432985     
  0.104907699557981        1.24187548709181       0.144196894184294     
  -1.36708263276384       2.781749656510286E-002 -9.462759408652412E-002
  9.136334036947422E-002  0.212024190305698       0.792375235918496     
 -0.595722291456807       0.618289760547076       0.242590931688267     
 -0.114936485492238       0.964303614836764      -0.202951842451677     
 -0.114539995506018      -0.159233769068219       0.429150063749103     
 -0.301420640206434      -0.249119332928328       0.421239507615680     
  7.519035122822450E-002   1.99877365017822      -4.929233558837368E-002
 -4.565085528129023E-002 -0.412648976740827       -1.06638115650218     
 -0.704518481814713       0.272345186992399       0.259423115201952     
 -0.471547829633435       0.399508263486185       0.664164046048270     
  0.487514270454493      -0.256233170851435       0.103037497316713     
 -0.604801746275895       0.258576188610340      -0.493527671073641     
  0.440122435374845       0.175851045261369       0.267066568080065     
  0.925015729700485       1.469744527013069E-002  0.759611445615122     
 -0.155877243359448       0.629530024437286       3.453168318274164E-002
 -1.696611170366771E-002 -0.160565640677285       3.517876085455048E-003
  0.275419625831964      -0.517546233948511      -0.653583225854389     
  0.274016800314903      -0.423358562853205       8.508170909101201E-002
 -0.229256733307146       0.175281284141487       0.323089489918060     
  0.461211987593250       0.653954751990804       0.501263467019728     
  0.507920189570106      -0.857572053527183        1.54788052738052     
 -0.744479675734618      -0.998542345197967      -0.846961301526444     
  3.676162973680544E-002 -9.166479707620298E-002 -0.496731593334043     
 -0.154751839615305      -0.489436043974141       0.205563398220209     
 -5.784580577668021E-002  0.519029206883128      -0.679121185462360     
  0.879815437261528      -0.222542110750711      -0.931450688518553     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.3328488139762        17.6255714584976       -12.1623874041138     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.22844688394675       -2.01979056493844        13.5686312145464     
**************************************************
     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
--------------------------------------------------
  2.782035668821577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10480629906623       6.323895814534865E-002 -0.148849666621922     
  5.008201288566613E-002   7.97241813895157       3.972748218364049E-002
 -4.118676346658147E-002 -4.485947918967474E-002   7.92760775366344     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.42079193196006       6.448736028516425E-002   6.05504755397712     
   1.30731754690780       7.260253848198997E-002   6.35032439177339     
   5.46533697839454        4.18077684365158        5.97271935680373     
   5.35064392668957        8.00007628665147        2.18684113769687     
   1.39871722221437        3.92817603131672        6.21246079827333     
   1.40909678941469        7.87981611150744        2.40024870856357     
   5.55544841705510        4.17844583546920        1.79191144145179     
   1.55307606832894        3.97439620372334        2.23649752353499     
   7.61701044000064        2.15563767229594       0.169996844113569     
   3.55596523139452        2.15306544893791       0.259864005559550     
   7.45472846477917        6.01346192325241       1.851909375582356E-002
   3.40987891625748        6.14039153592767       7.980644451869814E-002
   7.33225036845782        2.10838220775458        4.05829202490246     
   3.44806393933963        2.00452914546944        4.20132784189798     
   7.52300218838077        6.03834160682673        4.04391492800555     
   3.45610566140924        5.99633779141177        4.15922525329021     
   7.81207280458174        1.89473673798680        6.12820040278932     
   8.10973231382814        7.93070569903429       0.328157887320927     
   5.37196673460381        1.70059298918679       6.017357010891825E-002
   3.03517891854800        1.70022219248413        6.08795066331400     
   3.01052135004464       0.145528105695495       0.492524206515740     
   1.54447447074297        2.54307117499433       0.474480855316515     
   6.89836433758127        6.12844271729603        6.08613820196305     
   7.17380207355106        4.08058643967462        7.73549344969724     
   5.47416640277145        6.39263544933032       0.412995465277192     
   3.91810534674328        6.34677900143344        5.99942786394599     
   3.81454493092599        4.04973129966296        7.75760946603746     
   1.50902832732361        5.72141224707316        7.76946418158609     
   7.16483763779950        2.35002134421926        2.08325351485663     
   7.41564579964593       0.155685538746455        3.88565924795513     
   5.24541354403584        1.99381629506645        4.78808187066106     
   3.89338893537093        2.49696979973172        2.15508649485324     
   3.78068485620525        7.88512315043429        3.81391594163632     
   1.57203119651066        1.86020162699300        3.70342886061292     
   7.85144465001320        5.81557852267118        1.99398433018799     
   7.76294170206027        4.02230855903416        4.30553540519785     
   5.52173413942243        5.94182765285888        3.68186572825263     
   3.20793005588192        5.61927320244861        2.09674344540401     
   3.23378712938456        4.09253154741540        4.63066292097513     
   1.41474715121104        6.08551871294249        4.48959352376763     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.979365848398     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.436863508730934E-002  0.468321073124028       0.433280257959329     
  0.317851230782058      -0.392939514056515      -0.162633858825643     
 -0.500313564358404      -0.151481687796518      -0.275914429348263     
  0.942407117327515       0.540353835828695      -0.664224644926146     
  0.275945378385809      -0.398575049876551      -0.363092538393021     
 -9.749765243143640E-002 -0.288803151124032      -0.203244006643177     
 -0.266884404019935       0.442163867802486       0.477470497134477     
 -0.366085641892168       0.167048082052045        1.04066015689861     
 -0.755932036089339      -0.947473184901091      -0.234461598645258     
  -1.26974540314110      -0.713802728541163      -0.972690008883026     
   1.37741919037396        1.19137616169027        1.19245066446479     
   1.00174519269164      -0.625623424753015       0.632134699760680     
   1.15082268805593      -9.046164814248224E-002  0.318685878646925     
 -0.709916804517806       0.269238256895618      -0.440643231673884     
 -9.103164111683193E-002 -4.522281392492306E-002 -8.931905189182789E-002
  0.126122042017663      -0.520644699544944      -0.521519343473718     
 -2.196002777732054E-002 -3.174089302353310E-002 -0.357343624638196     
 -0.768199632417844        1.02668123182685      -0.527791860422511     
  0.624719918304192      -0.166468310113915      -0.411868111481017     
 -0.538444314404296      -0.114466069846404       0.855058961394561     
  0.300966818743885      -0.241393853608583       3.503452468287854E-002
  0.425107282316874      -0.318047465151977      -0.475776788811600     
   1.10338704286471       0.377976043824687      -0.341170137328579     
 -0.344830652167105      -0.493128547379866       0.304554542973436     
 -0.959891726258661       1.096962598929855E-002  0.353863372068744     
 -0.701770228778016      -0.291765491984452       0.822438754864357     
  0.305597518607152       9.049548278625645E-002 -8.355997584343181E-002
 -0.258385956557273      -1.319253410579876E-002 -0.543356074459220     
  2.929614871479358E-002 -6.418886829220351E-002  0.184367945863948     
 -0.464165573958863      -0.570651494994741      -0.134003209222927     
   1.26734155773439        1.10089942965353       -1.07791797220643     
 -0.147125613725783      -0.322796563239013        1.07735309190538     
  -1.06435028471873       0.612264579090530      -2.479196289266478E-002
  0.146574636690468       0.124666136371652       0.140014309633091     
 -4.122538706376717E-002 -0.160359312208963      -0.194517786548933     
 -0.643777562413477      -3.662699700218029E-002  3.602394217789682E-002
  0.530671514963937      -0.848304817894564      -8.689987147516050E-002
  0.104354780557970       0.656742135939712       0.825560545234535     
  0.395718607336948      -7.168224085977024E-002 -0.591162195411953     
 -0.360719083883485       0.839123655686646       4.656128257186856E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.4338243745803       -8.75694345903567       -7.39457749188343     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.23203724425525       0.790363684862562        1.32343003351974     
**************************************************
     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
--------------------------------------------------
  2.782035668821577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88825642332926       9.332336020536712E-002  0.215959089781136     
  5.087266860512066E-002   8.04271346689164      -2.757521375189630E-002
 -4.187236104834372E-002 -4.560621304045889E-002   8.05957123545944     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.11888648711045       0.171563603136690        6.17765079406647     
   1.10316920151469        7.92148535054610        6.39511905964802     
   5.13304731462358        4.28229318846815        6.48265062765807     
   5.09510031978883       0.275028419822550        2.24290543750781     
   1.16439601412417        3.86590397392285        6.44363794674878     
   1.24247664174022        7.81641642403978        2.36687192800532     
   4.94649893624283        4.15901066308815        2.22420273548937     
   1.10570891444935        4.01675784347554        2.53691641252992     
   7.08157901432249        2.14606500992767       0.590326709506279     
   3.09360533935775        1.99305263485373       0.162813281210536     
   7.07958924104563        6.27400171842943       0.513106290455950     
   3.15845362986657        6.14454296151049       0.302913803399416     
   7.17965520234964        2.09395792021632        4.54845853566555     
   3.22541933202317        2.05413638472119        4.34706133914577     
   7.06461934525137        6.16057210458405        4.51080585604048     
   3.22647946847012        6.01599621993506        4.48087970802972     
   7.60880817476062        1.93926380662458        6.41803215490872     
   7.46730369919961       0.304894722351796       0.735174575330772     
   5.14517821863713        1.74529830605381       0.214431506665692     
   2.72425002003764        1.54138034075364        6.14298093180119     
   2.81642131659252       0.103546330995265       0.524997744163548     
   1.09462809812115        2.42595130331259       0.528665473872786     
   6.74904331719818        6.39835543458547        6.65650223325349     
   6.75093298519001        4.14386005629227       0.330911359687295     
   5.18853193066813        6.35851495826901       0.757065806358247     
   3.43140961791238        6.39299198349595        6.36125209104405     
   3.31585846788761        4.03491379951935        7.99366401347735     
   1.18585238349261        5.88195734118336        8.06528092997639     
   6.80157597836551        2.60520836452912        2.66233027366478     
   6.66312445013929       9.209131921958079E-002   4.08384008231893     
   5.24906728213888        2.46293299431037        4.99191462395101     
   3.51534129669226        2.12756966716711        2.34974072030598     
   3.84290030866396       3.121406390053522E-002   4.21597660912917     
   1.07277073731230        1.76552631067981        3.79271749777253     
   7.53691455864145        6.02644180553946        2.51463438263903     
   7.43602298732714        4.34290583506361        4.90698525902663     
   5.12057333555397        5.76632769193197        4.12240770522119     
   2.87126115568549        5.76436696550998        2.21112285415356     
   2.66957643611399        4.04053410767016        4.55028254828261     
   1.33099476084025        6.52274194930963        4.48951099156886     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.037875127426     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.375764506544389       0.488836470689597       0.353956160085439     
  0.542848094646366       0.111709487747166       0.748974168858854     
  0.951390309009024      -0.117206398706341      -0.330640453910949     
  0.267791010845342      -0.257052265621243       0.267054165735196     
 -0.379753442634024      -1.845277007204905E-002  0.688006604349710     
 -0.183428815661442       0.745416935174467      -0.242104682062529     
  0.788697599967716       3.830837359521918E-002  3.545207472806518E-002
 -0.321509774237220      -0.696110911171915      -0.539390785515295     
  0.309370457497388        1.22087714130495      -0.627417397631225     
 -5.857708703555369E-002  0.594193527647909        1.01035727986474     
   1.19337953156711      -0.956211719465678       0.294145915402052     
  7.805421170160073E-002 -0.100692123908364      -0.241855857876041     
  -1.25856379756674       0.881407451566969      -0.825615884054408     
 -0.442309484636532      -0.801831928985256      -0.472828148104656     
  0.209252078055301       0.572684956047890      -0.453777244732401     
 -0.151799184468904       0.838445785847677       -1.71570919275635     
 -0.483100571627444      -0.284775102737385       0.333968236627706     
 -0.275727952754654      -0.913451747229206       0.390208764189750     
 -6.701427545164708E-003  0.113236999905831      -0.613820683769262     
  0.390698183526040       0.943232757957361       0.840479906431860     
  3.549976562400165E-002 -0.350222768512019       5.444230300431179E-002
  0.960168052648328       0.507171778445277      -2.667483665039089E-002
  0.140811174269188       0.390747566030332       -1.37057977333629     
 -0.299198097749075      -0.559299553960023      -0.317009615594542     
 -0.981966250846557      -0.113102340639706       0.168372106772550     
  0.379935246355618      -0.270716765939509        1.25625174955769     
  0.332492084649489      -0.619017566786726       8.064402157525895E-002
 -0.882564487827213       1.402111528953004E-002 -0.556366295250295     
 -0.578250631622367      -0.104921586989710      -0.385605987478451     
  0.696179486170866      -0.624582324582003        1.08733013791260     
 -0.224843040566943      -0.257201871910238       9.250954219355029E-002
 -1.767388784001696E-002   1.05188947538563       0.883487953986813     
  -1.37910012600776       0.528446808520006      -0.467024620325735     
  0.947403602749479      -0.148313266581144       5.651735544423057E-002
 -0.241346609273628      -0.263936486127606      -0.327259343243233     
  0.335251208548674      -0.414910431828760      -0.201695545731002     
 -0.420361936562808      -0.978884912357957       0.505872580010346     
  0.147570227782248       0.178188991863940       0.486272103104740     
  0.632356909831981      -0.321631081251005      -4.327822548387459E-002
 -0.303862815181058      -5.230286165846801E-002  0.128118042072457     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.95388544629821       -19.6985295916442       -20.1952971994704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.48450809550430        6.10649977269438       -12.7584403253831     
**************************************************
     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
--------------------------------------------------
  2.782035668821577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89314900992575       0.105340891450718       0.207815660495688     
  5.083156359033957E-002   8.02792494090690      -3.768738117992262E-002
 -4.187030427000142E-002 -4.560397285458635E-002   8.05917534778582     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.10526090405259       0.172052741845800        6.16445186348223     
   1.09798632018770        7.92135849944152        6.38522752864886     
   5.13296833958385        4.28030348737654        6.46971206368725     
   5.09076556750427       0.275516679530231        2.23561169743598     
   1.16291208853940        3.86057462898844        6.43412224130334     
   1.23560628484245        7.80555031470863        2.36159625879702     
   4.94908737077069        4.16025220575479        2.21109638984718     
   1.10720554594850        4.00867696018602        2.52932980497319     
   7.09031141101620        2.16611635949725       0.607787793632725     
   3.11719145587098        2.00334169957580       0.157752530934939     
   7.07045036975938        6.28466929692612       0.508854045816579     
   3.12721791278643        6.14470220389058       0.302651915113866     
   7.17829970353745        2.13071247980159        4.53885399648106     
   3.21544540310294        2.04942671427433        4.34800820619783     
   7.06074163899522        6.16584866941148        4.46743705206926     
   3.23130431377166        5.99038909413155        4.48485973466672     
   7.54070059132421        1.93447764221846        6.43332323924102     
   7.43886057744723       0.322571462135975       0.728684562498582     
   5.14800469447801        1.76171573277461       0.234704392616103     
   2.70226385735480        1.53861655119137        6.13247643306202     
   2.81834472025008       0.127788769264964       0.538685017948215     
   1.11281827074484        2.40909247252528       0.497543312509570     
   6.75394589991561        6.40896036878015        6.65345333975031     
   6.77737161342663        4.11717885843597       0.312435688564975     
   5.18259886061422        6.30128227003091       0.752868952267171     
   3.45128009928573        6.35577950745230        6.36576698126097     
   3.30744489212550        4.01653061311003        7.99455036683790     
   1.20929654367025        5.87326640746536        8.03998955219319     
   6.84537868981124        2.61357350406431        2.62915228023192     
   6.65240768364638       7.084875995126901E-002   4.05306722997626     
   5.26868758759877        2.44867474629087        4.96610239319354     
   3.52921166959857        2.10720644895484        2.33074077002474     
   3.85630890516000       5.742277280603656E-002   4.20393251858968     
   1.09398146312477        1.79388320491576        3.77733444251882     
   7.54920395390095        6.01814043339144        2.48564669021020     
   7.43820731285179        4.35981243189522        4.93038251369807     
   5.13632936315776        5.75750593784286        4.12277608609297     
   2.85515929092912        5.77582390667301        2.19483765825447     
   2.69869511545938        3.99242927795916        4.53923539759432     
   1.33760773728596        6.54244028724135        4.46326684686010     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.949487040940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.760739103611062E-002  0.568376306074622       0.397776403097581     
  0.289776577139524       0.126029178571516       0.825639635584603     
   1.04277135192850      -0.140678272867075      -0.181172431118616     
  0.214172119580542      -0.282043424355232       0.135846494117837     
 -0.412025083830419      -0.155996351452670       0.844880626870696     
 -0.135014690396828       0.941172029530843      -0.308977675942793     
  0.706084349676923      -8.474099261576230E-002 -4.466860703081362E-002
 -0.182285100958628      -0.803005026410206      -0.626341684161328     
  0.327298660496299        1.03150862714728      -0.991746948194593     
 -0.253661592523007       0.575422033241853        1.08615601407992     
   1.31984482605696       -1.04006840233964       3.597421826565213E-002
  0.655022150144602      -0.215655729444617      -0.319820688610050     
 -0.997589624593907       0.479223926182738      -0.749876900409466     
 -0.217880146846613      -0.938271528237825      -0.826466811335077     
  0.263423982820054       0.559949877179863      -0.157947395581646     
 -0.226470827207213       0.956268998725901       -1.78421334633383     
 -0.152363064692265      -0.282592532260424       7.518528466283994E-002
 -0.105477780043724      -0.988147237640271       0.519336655130713     
 -9.406417797636954E-002  0.119226826880693      -0.756937890444313     
  0.489342740027417       0.954424026998147       0.939357791902501     
  5.717459481956182E-002 -0.542702107822057      -8.324347748752689E-002
  0.928009593551922       0.547735560597010       3.538805745653727E-002
  9.863679421144385E-002  0.373724632611999       -1.27826224762989     
 -0.353849257242279      -0.258881247603821      -0.274389985946020     
  -1.23479961877665      -3.517468270745142E-002  0.191677445624142     
  0.281787054287814      -0.166325340213894        1.05625577060561     
  0.410876919696618      -0.587630966679840       4.588350237244452E-002
  -1.14327886869358       6.734095822058474E-002 -0.541672446349925     
 -0.713952956554950       2.148914100629823E-002 -0.169688508482321     
  0.871499195351654      -0.404466513107760        1.15681240152728     
 -0.454892794634682      -6.815582156466675E-002  0.104524347402173     
 -8.895811515652589E-002   1.27943528620420        1.06523511837169     
  -1.48068843788962       0.494654216309540      -0.306619121954672     
  0.539039272963692      -0.235575041160663       0.261055134434402     
 -0.289292714179562      -0.314426037818228      -0.346762832492670     
  0.343852546809895      -0.382034549563109      -0.421849174553937     
 -0.502592493275140      -0.987375151418557       0.451060132625497     
  0.187251524380141       5.180227094856566E-002  0.693390358896072     
  0.484405356207680       1.345203469001689E-002 -2.095578030412971E-002
 -0.365265610181732      -0.243902683841459       0.266860316210272     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.81264459298410       -13.5792880948445       -18.4438944970196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.92803775453132        5.61111724417652       -11.0255941836594     
**************************************************
     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
--------------------------------------------------
  2.782035668821577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89827846498175       0.117041040593255       0.198833701600763     
  5.078617724957898E-002   8.01367256688535      -4.631434206299842E-002
 -4.187361065614831E-002 -4.560757407857729E-002   8.05981175934845     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.09266252097269       0.173726004741828        6.15187251271547     
   1.09360166331654        7.92241074843191        6.37850297616644     
   5.13421654163938        4.27860181800358        6.45822057861799     
   5.08527361854646       0.275307199347161        2.22752577182108     
   1.15971000682621        3.85510781064819        6.42894736278107     
   1.22765190078904        7.79573928984467        2.35794458459074     
   4.95431197082805        4.16033936312043        2.19758925660575     
   1.10764639641259        3.99906893684391        2.52077947752229     
   7.10122223862826        2.19080040098176       0.620686239665536     
   3.13837746260111        2.01682451288726       0.155907509462254     
   7.06753771242276        6.28980601206802       0.506489123759866     
   3.09856752987866        6.14335225825964       0.303321471309840     
   7.17311348920989        2.16797431150488        4.52692601474662     
   3.20399907845046        2.04205398507153        4.34595132010497     
   7.05846375779889        6.17366041193030        4.42537957831165     
   3.23488301125823        5.96969575382525        4.48304121999176     
   7.46916841870027        1.92237065001308        6.44748785254400     
   7.40775753019142       0.323109862119210       0.731188215998965     
   5.15301110890344        1.77780316599109       0.243174649372640     
   2.68833112942385        1.55103026679348        6.13812334575533     
   2.81868156240602       0.143427130264438       0.550572613565216     
   1.14417454188481        2.39852971679796       0.468985387990238     
   6.76392226795799        6.42778005714245        6.63368600168248     
   6.79609775379219        4.08825600632357       0.286759661148209     
   5.15760057745557        6.24610714156727       0.752613071579291     
   3.47694143025840        6.31470054223556        6.38626673684017     
   3.30857123525934        3.98617887001184        7.99854176517129     
   1.21119452730398        5.86615237436486        8.00670840574338     
   6.88081381428386        2.61741375862296        2.59618933685674     
   6.70534106125575        8.05724977871121        3.99332557690571     
   5.28164967333330        2.43193433273416        4.94244938876621     
   3.54154909005303        2.10377453733943        2.32516453703117     
   3.84895495912163       8.908792118759873E-002   4.18722829608360     
   1.12403704762650        1.81865916900996        3.76657901124840     
   7.55723997359843        6.00693971795572        2.45000278447353     
   7.44579111390912        4.36912776316305        4.95068320323238     
   5.14436763815553        5.73597236383934        4.12973325506099     
   2.84004332076312        5.78697277257022        2.19037724222382     
   2.73297131854974        3.94282798042666        4.52830664119296     
   1.33394536002787        6.56156478687871        4.44218517153915     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.031487193752     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.145880691616859       0.640928405602972       0.466613782395996     
  5.211824379253236E-002  0.151630882758153       0.853567469597062     
   1.08461011499678      -0.175245490194503      -0.112135430627770     
  0.156847616472569      -0.254199893299337       7.767695286449034E-003
 -0.346003810944717      -0.272402009412292       0.904571204085407     
 -6.239174238351613E-002   1.10173332405841      -0.343260807654922     
  0.554265910424900      -0.180820085451115      -5.848184808645247E-002
  4.601406334590685E-002 -0.884892953069445      -0.633947818108228     
  0.361499448536471       0.456545405277609       -1.37817012019816     
 -0.371091605343838       0.427965528105645        1.13454555739536     
   1.12968182454039       -1.03626173529491      -0.385674738925451     
   1.10347866440129      -0.353354780083708      -0.371370241065712     
 -0.643460266302960       0.125873252839526      -0.568775647279915     
 -1.870675392787690E-003  -1.01685872643905      -0.973048815390540     
  0.335896095811808       0.311169285869559       0.200196165478222     
 -0.360977014336088       0.990937601024106       -1.65439904430043     
  0.181806536452326      -0.267334628256339      -0.167620415791843     
  4.245649959240470E-002 -0.763683248112989       0.607882917721313     
 -0.198107302442598       8.809177664419748E-002 -0.772124779690800     
  0.540505289990153       0.876416153621136       0.864408890547859     
  8.537647225345585E-002 -0.639106814565159      -0.157875004745369     
  0.661360532208642       0.541160822176710       0.100876735619156     
  2.339980142064671E-002  0.295981391942817      -0.966293896825635     
 -0.326927813431513       0.186885624958346      -0.210235265345221     
  -1.05036769147463       6.434784782845479E-002  0.167877920586085     
  0.132820618345134      -8.132936066346132E-002  0.637321570209707     
  0.403824776301660      -0.338962583613802       5.133608215995292E-002
  -1.15649002952514       6.553116047567201E-002 -0.453132935117291     
 -0.777097284753874       0.112074058275792       0.106829343850480     
  0.836625293866618      -7.603749878989395E-002   1.04272372733607     
 -0.646433927463932       7.464395419330822E-002  5.420182108444527E-002
 -9.636776390092981E-002   1.35865794004818        1.06162702041182     
  -1.44251731987298       0.336898760040131      -0.134181170162496     
  2.392167018049710E-002 -0.314357170470984       0.414650348112024     
 -0.351564325259466      -0.359401249934023      -0.238009868406408     
  0.306935709374288      -0.309071752919570      -0.656283630039595     
 -0.450218076163968      -0.878131438065991       0.363720810329487     
  0.149540866690693      -6.661080847111046E-002  0.765706630323877     
  0.294120128474291       0.486282416767256       4.213809595604302E-002
 -0.354850680687634      -0.417197583559998       0.384868095488432     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3275455145829       -8.07922674157756       -17.5639682687308     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.58179628500579        4.97922377458877       -9.26261773296903     
**************************************************
     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
--------------------------------------------------
  2.800442085461706E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96150740867837      -2.220705548208080E-002 -0.213818320816604     
  4.908995507228603E-002   7.91229507323332       0.158499571521004     
 -4.146277333875920E-002 -4.516010147920213E-002   7.98073399674421     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.61233687023647       0.229165816475343        6.01815312455643     
  0.725275763983335       2.132992563135017E-002   6.29522877632148     
   4.67931399280145        4.31660688344383        6.24486862935423     
   4.92773405062172       0.306269189023819        2.07008552146535     
  0.761336776129454        3.94959740302657        6.45341935378081     
  0.720827642332642       4.236661730684159E-002   2.31046852600996     
   4.94844665641241        4.24677486419338        2.04240622035887     
  0.851152252242876        4.23115871056339        2.39840087537673     
   6.81142246546142        2.14411474829767       7.708235745918399E-002
   2.81430719048620        2.12704949757799       0.361556678821926     
   6.88090001147611        6.16218494387322       0.140313521216270     
   2.87928371861166        6.11155327992588       0.328995129220128     
   6.87382132071412        2.24352204517994        4.10344725198479     
   2.94405773071204        2.18448570068413        4.14895488667046     
   6.94314572445849        6.11306680407990        4.23316614854020     
   2.85043013510944        6.09122078242434        4.26965019339606     
   7.34435623935828        2.02855178988322        6.01976447133779     
   7.14091650646708       0.264785272464004       0.208473181167891     
   4.96546383826593        1.66035242955599       5.533867578317896E-002
   2.47090503464691        1.77849860151176        6.05681049885363     
   2.63868014751002       0.207997931679584       0.425632257647548     
  0.733547222449341        2.63672580728312       0.617081036700252     
   6.71089135645952        6.11209074802073        6.26675760486100     
   6.41595156998404        4.01485052147513       2.068020121142775E-002
   4.87410278842812        6.41035296037526       0.484414513269839     
   3.10565302856190        6.42953242844904        6.30973871496775     
   3.16625382701693        4.14863900127979       0.250538869052523     
  0.939403038675039        5.91797650290503       9.932940903274472E-002
   6.44276064307031        2.42705345675539        2.12078691365626     
   6.37111810459682       0.249118123017086        4.11899552104723     
   4.64928098659636        2.66217806622728        4.73614482074805     
   3.51830062120314        2.42450954721034        2.26934242673935     
   3.41065100982884       0.302089953951005        3.92680460977923     
  0.887895410917944        1.99415659140798        3.64190179826200     
   7.02462075593142        6.10952171467510        2.11312275592543     
   7.29989490030650        4.16500763946876        4.31877944436885     
   4.92330884596763        5.82170141840952        4.10715255075471     
   2.38740424069321        5.79944222678009        2.50035031608027     
   2.36433588826355        4.03504243513240        4.43879685257833     
  0.946154537050268        6.66216563405271        4.46657491569334     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.709886186371     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.899323356694880       0.415665193657793       0.229053965369704     
  0.535342082877903       0.722338405673210       0.455924585579620     
  0.501000992816083       0.368912396489442      -9.528708373061999E-002
 -1.300530910516417E-002 -8.794092005819228E-002 -9.330444016702046E-002
  0.561362756729671      -1.568065024792440E-002 -0.267974342562598     
  0.910655307442352        1.01456782230099      -0.706451336162136     
  8.873839865658121E-003  0.298624551793798       0.588011854487031     
 -0.944136109120579       -1.81949250799963       0.341201369046565     
  0.165643327237697       0.183342858339772       0.607403386811086     
  0.267943865101396       0.523799380657302      -0.520205155734547     
 -0.352646547610426      -0.388868736125592        1.01109329930147     
  0.195669607103071       0.873587103062076       0.631985825428164     
 -0.302287065460221      -0.532702235934463      -0.133624446108003     
  -1.86287107354509       0.251458054272197       9.310434972812576E-002
  -1.54375512299076       0.294185764239096      -5.390826914080243E-002
  0.740258871517077       0.319162565517395        1.26480585204703     
 -0.438677120619000      -0.109431465895149       0.139876044583301     
  0.641905705711855      -0.326113162931594      -0.124366796804852     
 -0.888566699029186       0.474914772182624       -1.20939960426815     
 -3.889806438017700E-002  0.202486303545754       0.568595401881567     
 -0.839996895862124      -0.705909973100465       0.570135015277868     
  0.855970439129011      -0.305911567376225      -0.488993580710168     
 -0.244266425581738       0.312961805377898      -0.364073632754082     
 -5.690321390051507E-002   1.04473581708459      -0.491644208470444     
 -0.331333368548484      -0.409346741454173       5.817401252231984E-002
 -0.421011451921491      -0.936580154622162       -1.35814893491763     
  3.991789708454097E-002 -4.729576876496597E-002 -0.922758434753583     
 -0.408911925623388      -0.169739770493547      -1.755551896516298E-002
  0.290629317476354      -0.645554205232220        1.17830704869070     
  0.787452656220708       4.886789454328456E-002 -0.390061358389174     
   1.29279671771648      -0.663727323134364      -0.202128375763016     
 -0.993199757038499      -0.433674407500183       0.606652026104921     
 -0.756078044623877      -6.639793903809599E-002 -0.250109579643547     
   1.02250355139712      -0.762981239115716       7.306271133001263E-002
  0.422819584054171      -0.344249227728865       7.158887411322482E-002
 -0.233315672343250       0.197504374269923      -0.408202053496946     
 -0.681206234595083      -0.502409286800983      -0.151049647545003     
   1.48479944400615        1.46285199927365       -1.56447870844783     
  0.362281582967230       0.430486016331954       0.769433853810697     
 -0.577719305310570      -0.219635601185770       0.563954122014148     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.5224878531228        21.9552210418951        16.0342863732096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.32322204159415       -11.9878760185919        21.9836472065800     
**************************************************
     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
--------------------------------------------------
  2.800442085461706E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96086272325729      -8.912457572944739E-003 -0.209453647429470     
  4.906182910494765E-002   7.90866893450300       0.159517788222940     
 -4.141682333048404E-002 -4.511005400603555E-002   7.97188956199950     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.61706440617509       0.247744732048625        6.01207535851000     
  0.748930073445440       6.334234693116552E-003   6.29458817079824     
   4.66119093784929        4.32330314482672        6.23535757633565     
   4.92225789932441       0.314803912514974        2.06416177674398     
  0.766664020810045        3.94649110693603        6.43768116745187     
  0.727473604947314       5.495340704466257E-002   2.30875557793300     
   4.93698534427653        4.27229997601602        2.05010491695319     
  0.842029352976733        4.23652035443178        2.39619395140338     
   6.82461350085330        2.14044732946619       9.069522998535857E-002
   2.81831967120109        2.13576314276655       0.354243059404173     
   6.86415225992761        6.16360153262379       0.134640099574997     
   2.86976063193191        6.10268766646107       0.361500460139539     
   6.87693367345990        2.24766620207830        4.11879705902361     
   2.93878505389042        2.17127616952741        4.14386880348145     
   6.94049615339206        6.12997133621360        4.21843978903831     
   2.83708466517098        6.08870711114610        4.28195059382024     
   7.34707741198609        2.02142508638867        6.04749201947783     
   7.18253385021208       0.282337994147042       0.177536967562001     
   4.93193012692303        1.68739255346192       5.534794042978259E-002
   2.45594343946028        1.76965885768141        6.03649802317999     
   2.62756936666059       0.172280773998842       0.423805759304724     
  0.714902945841328        2.62423345272456       0.621959603269243     
   6.70098073339943        6.13789216426679        6.28251803166233     
   6.43334791780923        4.05201063502267       3.608643097981362E-003
   4.87275144283536        6.41739333613620       0.455794781598424     
   3.09766641236098        6.42913420997584        6.33029420224022     
   3.18425506402775        4.12270792063827       0.236405008371102     
  0.877397883575682        5.85769509102016        8.05963219216960     
   6.42199253380299        2.44270606006671        2.13224945894968     
   6.40741731845131       0.248300893742581        4.10754247711858     
   4.62667102403675        2.65848589600902        4.78791614629978     
   3.49117227828443        2.46639453717611        2.27889736261697     
   3.43448924630458       0.343907299902679        3.90769517369879     
  0.866720265500843        2.01541307756143        3.63240815645424     
   7.06227905278820        6.14840590581620        2.12880784593186     
   7.31024183079003        4.16523134073071        4.28348656547672     
   4.91995502698433        5.81994100210976        4.13221901528082     
   2.39409592544592        5.84992194718484        2.48747853584914     
   2.35426014351313        4.01840146902989        4.45457383883070     
  0.918516609084804        6.69141946583347        4.45004494718787     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.807455170150     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.885295876570067       0.234230288128403       0.310888242570676     
  0.375241202774619       0.752049469927292       0.574903536042805     
  0.641895928972409       0.554393293849134       0.178372306950337     
  3.452612213490475E-002  2.327482338232621E-002 -0.151677051473328     
  0.400073828622807      -8.827454530228324E-002 -0.222702798379310     
  0.878601637075745        1.05472659241794      -0.837346608576818     
  0.127940572330151       8.654791739756355E-002  0.457431947065161     
 -0.696828658507626       -1.68305776139519       0.341340043104616     
 -0.329679129800967       0.749065134655176       0.420224490051931     
  0.139288933844081       3.643727483724930E-002 -0.445661349972215     
 -6.288858146202315E-002 -0.276362288510139        1.33823394008127     
  0.109308509279837       0.786033086290469       0.291677692938410     
 -0.317122665107380      -0.575338288128750      -0.183053012544121     
  -1.93780222104587       0.813519985487060       0.212546160100532     
  -1.55787282538564       0.220147489657617       0.268728704341726     
  0.664399718603747       0.359308673951895        1.19310892103935     
 -0.530565255902708       7.260296761246239E-002 -6.655265854628140E-002
  0.292094606836454      -0.538034683959973       6.958858990137920E-002
 -0.380561716473999       0.318957047674587       -1.09234178721775     
 -5.276252887290908E-002  0.111692936680632       0.607081636139104     
 -0.748501287286251      -9.555550970539244E-002  0.611563920747892     
   1.15035559108796      -0.215866772937551      -0.381020987132534     
 -0.262239628377235       0.282418336576112      -0.999997036947359     
 -6.944095353518415E-002  0.576567346611199      -0.210531037802750     
 -0.212374961841608      -0.368568762706782       0.376435220185771     
 -0.465899373665412      -0.840359023085378       -1.53809919103576     
 -0.136493573140480       0.448228527880233      -0.796992609311871     
 -0.197791120785187      -0.263101474885281       6.803313040520846E-002
  0.260972473968405      -0.668509156300393       0.915402361118349     
  0.481866565159288       0.226305933453079      -0.385590026368898     
   1.37607039857034      -0.890082629463196      -0.536790459384840     
 -0.858590400249835      -0.514059118902083       0.666430783552984     
 -0.776342728036876      -0.443838005560353      -0.175038646680608     
   1.17966664761617      -0.857062959862509       8.454144790535498E-002
  4.328632094638368E-002 -0.464630272518263      -0.255533951255617     
 -0.292018343620545       0.383947531559769      -0.195524829586873     
 -0.635321652856680      -0.415376404405758      -0.322248527104568     
   1.29991206119988       0.981049756498490       -1.45836873443571     
  0.356862438743319       0.623124390619795       0.613192547943082     
 -0.155239638445061      -0.514746502656935       0.651958752132788     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.8508910468851        22.5826165857249        20.7083323003657     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.74776494230807       -11.5338564351457        21.0794597930786     
**************************************************
     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
--------------------------------------------------
  2.800442085461706E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96078611496357       3.063957346771474E-003 -0.204031971689245     
  4.905083939639383E-002   7.90500254619428       0.157165604893718     
 -4.138336227231101E-002 -4.507360915053207E-002   7.96544899415963     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.62284024190777       0.265402388409456        6.00945688972462     
  0.773859255948744      -8.422196893052203E-003   6.29695179267000     
   4.64498730470206        4.32996114994285        6.22633275649922     
   4.91618633103302       0.321435003656323        2.05818894288130     
  0.771569801584904        3.94319100763294        6.42235828990173     
  0.736033375540608       7.035360795816034E-002   2.30639849564200     
   4.92538511522176        4.29826752885814        2.05836928541881     
  0.832645371618541        4.23895080027008        2.39423814743899     
   6.83678467401611        2.13790719881213       0.105429757224187     
   2.82459504914433        2.14620769527985       0.343015904931092     
   6.84546827202467        6.16236177921370       0.133207597716719     
   2.85844595166396        6.09559466602526       0.392881520805937     
   6.87856834389850        2.24734426903270        4.13323406906327     
   2.92491869784669        2.16107654975318        4.14065864951624     
   6.93112042177621        6.14623165485043        4.20494766001155     
   2.82702553378004        6.08878594853922        4.29948685616156     
   7.34448546403118        2.01708404246216        6.07496133232878     
   7.22433397679615       0.291791701949402       0.151677985443362     
   4.89364045708317        1.72156532922991       3.938582908438711E-002
   2.43822224653222        1.76011624495070        6.02806312673807     
   2.60926704355079       0.137748158480749       0.430348210745865     
  0.710278836781002        2.60537048616330       0.618797356267773     
   6.68953611116712        6.16608508548015        6.27926758048188     
   6.45097747299221        4.09178402675046      -1.444102080035562E-002
   4.87065729553605        6.41836132479376       0.430755204663964     
   3.08303534986592        6.41255124394652        6.32727758971994     
   3.20107532392266        4.10034682495109       0.212559712747270     
  0.858757180105765        5.83660854780740        8.03737760010911     
   6.40585984178008        2.44902427934793        2.15757705659932     
   6.44924504589648       0.251920641760177        4.08957712886481     
   4.62440532541232        2.64249682219131        4.83640904486067     
   3.45141902997967        2.49860387166058        2.29846022784762     
   3.44989843697768       0.377583063330465        3.88851068686749     
  0.861622591177416        2.02160456138273        3.62245221070095     
   7.10031921842220        6.18054717735244        2.14385675105602     
   7.31752642813630        4.17004162298770        4.24330979633235     
   4.91131559768550        5.81204380235947        4.15471677345812     
   2.42137374630882        5.91362885230796        2.45196866894405     
   2.35012447946307        4.00985840143577        4.48121408600534     
  0.883612928298809        6.71001269453495        4.44188988416716     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.982945078387     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.860659691624319       8.835216637092831E-002  0.322376078167845     
  0.153822697112318       0.765545535457687       0.678487000457195     
  0.787378074115325       0.631726504320044       0.373757653380762     
  5.707569098118208E-002  0.158596943133539      -0.198822017876237     
  0.235027838034163      -0.146555937265019      -0.165086654796158     
  0.861801855141646        1.01633886707612      -0.913874471593766     
  0.198369762493794      -0.216278086604240       0.358039947065388     
 -0.359286145965111       -1.45706243330358       0.312733487003162     
 -0.664972561380883        1.12415258672092       0.171223430307035     
 -1.539403825080408E-002 -0.393777448694274      -0.351742863502035     
  0.292666109802510      -0.131742092201540        1.24640354805812     
  6.063293619706371E-002  0.656146425541792      -0.192612047563968     
 -0.310093714453483      -0.532942752337862      -0.169803579596726     
  -1.74800733345868        1.29906971303165       0.466601451362478     
  -1.49122004184630       0.138767160366635       0.537888260945527     
  0.472027632534743       0.346446265533185       0.734823271190607     
 -0.552756328808654       0.210993488188129      -0.372635885869119     
 -7.473003799299741E-002 -0.670154632068689       0.267991492213738     
  3.876497867707014E-002  0.100316907682946      -0.824077959356650     
 -2.249666458258734E-002  5.053522538509338E-002  0.582905101435920     
 -0.601207264945940       0.489137700865587       0.549695499205124     
   1.34732474777894      -7.051097672630691E-002 -0.186297798105678     
 -0.282467006467394       0.260564228575936       -1.14586587273686     
 -8.558056977043241E-002  0.148375503675686       9.987702515901493E-002
 -0.144728097965506      -0.279724869103923       0.619739395644316     
 -0.427772636887808      -0.639201793162163       -1.40023271120754     
 -0.281267538433489       0.861149160429846      -0.585440542761436     
 -5.535969354497516E-002 -0.321314661873899       0.161200005781993     
  0.163919049649851      -0.611721195886298       0.593686211407440     
  0.116252056085785       0.296141867055097      -0.364106824045157     
   1.16333841714986       -1.07936640612066      -0.868174897650061     
 -0.639248607686027      -0.443877764428312       0.494311813161449     
 -0.752911603713201      -0.841463930083918      -7.012591475982542E-002
   1.23090010769051      -0.772637008502592       0.165171395833521     
 -0.333995548297442      -0.603154999587842      -0.553098375289777     
 -0.323922296656133       0.482021106824903       3.957482590778322E-004
 -0.517870392601762      -0.284374435189123      -0.523070895727516     
   1.01114529806069       0.365571252241060      -0.839615704972975     
  0.338735917411227       0.765487992856070       0.379424734969589     
  0.324401313786392      -0.774527630773784       0.592210856224532     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.2687910640384        22.9230980651276        23.6715865859311     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.44185958529794       -10.9945705068397        18.5690782152953     
**************************************************
     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
--------------------------------------------------
  2.800442085461706E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96125629064728       1.646623117599542E-002 -0.197656614230930     
  4.904781738417128E-002   7.90217460839257       0.154294188681860     
 -4.136030203559758E-002 -4.504849258099067E-002   7.96101037126218     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.62957688477862       0.283348054826869        6.00926768299832     
  0.800333707382250      -2.179621772517245E-002   6.30234080118426     
   4.63173757844587        4.33952358656688        6.21892653424295     
   4.90975169941616       0.329604405451112        2.05200980435698     
  0.777141712721986        3.94096711910147        6.40686995104051     
  0.746001997263953       8.913917849201988E-002   2.30197793335566     
   4.91455759266408        4.32545602532508        2.06716947516029     
  0.823292259459269        4.23926732389979        2.39465137567110     
   6.84540563004554        2.14187168358567       0.121001054442880     
   2.83188084535875        2.15668341969462       0.332843157093126     
   6.82736374908010        6.16357039465692       0.137413268920750     
   2.84664215653703        6.09529524140878       0.422635626676694     
   6.87999228611019        2.24397369609176        4.14860164164836     
   2.90369395504854        2.15767473328172        4.14078203983166     
   6.91605140413418        6.16452499635314        4.19468831457083     
   2.82020437584825        6.08944189923581        4.32308508878961     
   7.33617986256670        2.01884549053825        6.10106180538600     
   7.26393155764122       0.294666713825781       0.129878269873498     
   4.85473859445997        1.75898287034774       1.130409374683172E-002
   2.42024200024581        1.74740028313584        6.03251107863637     
   2.58684217871586       0.113805529342021       0.444731259728809     
  0.723585310468830        2.58644791607054       0.606934740448454     
   6.67502153513536        6.20129728192723        6.25670839181113     
   6.47035980291899        4.13526768812851      -2.993853053423250E-002
   4.87344036835215        6.41782713176855       0.416470447645381     
   3.06328470438921        6.38561764468423        6.30748803131445     
   3.21722875363750        4.08640362750363       0.179895596015997     
  0.842957737627956        5.81115034809590        8.02043075679214     
   6.39597564690992        2.44759140918573        2.19213072651540     
   6.49562064464863       0.260001563913248        4.06426640158729     
   4.63879282633270        2.61293802051824        4.87230877392730     
   3.40101528158684        2.52620058418761        2.32456989507562     
   3.45793482268946       0.396999736052079        3.87140306377155     
  0.874313179048161        2.01706943961744        3.61561540608652     
   7.13527451769759        6.20559348386456        2.15721657071974     
   7.32053099892608        4.18341828710857        4.20538761688407     
   4.90035676225591        5.79963889904872        4.16999377221762     
   2.46162943871708        5.98720926843024        2.40406491581999     
   2.35322927930741        4.01204083802121        4.51578596863614     
  0.852604591093356        6.72037644036110        4.44235710156361     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.139293397187     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.849464836284690       5.849769085840559E-003  0.247512896471816     
 -0.137937774976801       0.780650210609793       0.728179546537512     
  0.960831378894830       0.512439281524712       0.421481024601324     
  6.109825529959120E-002  0.290715117077301      -0.171336726309724     
  4.587439473766128E-002 -0.206982040094498      -4.599730292739441E-002
  0.806734286081490       0.884567190900690      -0.890748734418447     
  0.240428078963516      -0.549277686843107       0.299556123991021     
 -5.225855691564546E-002  -1.25829070517031       0.211158106181592     
 -0.755514089829816        1.24105790392834      -6.710609222704067E-002
 -0.216098955295676      -0.638483316527312      -0.273590046677055     
  0.675084057232945       5.677751034518849E-002  0.752242165691390     
  4.488576224759777E-002  0.487282809502180      -0.770494366706930     
 -0.303196488762977      -0.387911395631692      -0.110019062059306     
  -1.38520171483138        1.44745290702102       0.779890715046409     
  -1.30077704025243       7.453800734939448E-002  0.720039571779418     
  0.237652871909759       0.375175437395232       9.330000928923567E-004
 -0.493275065345246       0.308554034746134      -0.779323887334414     
 -0.438598212049363      -0.670311751113689       0.475712797873603     
  0.324457684463833      -0.128184383783042      -0.441605280806478     
  6.473249446950705E-002  7.218108447796515E-002  0.454324540082791     
 -0.389254423655906       0.899073404551261       0.373862404722950     
   1.41649530966898       8.599794416376405E-002  6.340233530467963E-002
 -0.290342687298623       0.207190763753203      -0.798897728609858     
 -0.132264633557111      -0.221931944992199       0.392141279095317     
 -0.154001870959570      -0.161821933529210       0.759424931782723     
 -0.313011879464079      -0.360259150197577      -0.900776563271104     
 -0.383924246811490        1.18803082202171      -0.278625567608289     
 -5.445937380435524E-003 -0.337221963476895       0.234717813152844     
  1.115425070478589E-002 -0.487675593302514       0.252433574815092     
 -0.275935996236885       0.269137321551073      -0.347719342281489     
  0.815916328914416       -1.08112742097268       -1.05991544897108     
 -0.348734792882499      -0.259772898982824       0.159435506456443     
 -0.730910519004785       -1.02105545053927       4.393037475854132E-002
   1.16398431359084      -0.527526222781221       0.298948172489278     
 -0.661382886111016      -0.723475833158803      -0.750727351395475     
 -0.327212437821462       0.470779259225170       0.154024961245169     
 -0.398544898426457      -0.138867925685512      -0.727552758091984     
  0.713906171664060      -0.302026731112054       7.585518085679344E-002
  0.325093732920457       0.773180742303050       0.107702205943655     
  0.740856199861185      -0.985987241846804       0.414142833212184     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.4867151842417        21.0634276074263        24.8902975401443     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.34800996423076       -10.4794481620365        15.1615862448750     
**************************************************
     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
--------------------------------------------------
  2.800442085461706E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98063313697980       0.107077957324990      -0.106157661940253     
  4.950157965352325E-002   7.91489837347328       8.190469846917017E-002
 -4.136752776139540E-002 -4.505636264103453E-002   7.96240117536299     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.71894856362257       0.412292665348041        6.05301767060749     
   1.03012710955067        7.82067233444775        6.47369689149447     
   4.61390296703984        4.40238598651528        6.18246117762100     
   4.86410327067910       0.422045586065957        2.05293341464596     
  0.815892752793044        3.94273053669294        6.30249202725409     
  0.860070165457967       0.251503848314062        2.25335879017547     
   4.84769962501813        4.51029334521505        2.13394697524612     
  0.765099194326130        4.20846773917635        2.39992308292200     
   6.85930330664381        2.31653591200639       0.196873937858557     
   2.84468534722002        2.24276855060009       0.239654301404699     
   6.83828787974598        6.21344633612789       0.166298868636835     
   2.74576372140142        6.17120729698829       0.415790773994239     
   6.83886505746741        2.23631720303643        4.24291953160937     
   2.77781822813588        2.23633410682467        4.26681366860996     
   6.74630396777273        6.31017349361930        4.18342758312352     
   2.80937664576078        6.18947642061189        4.32862277157078     
   7.22373024840667        2.10977701477683        6.06601669682714     
   7.22754735163682       0.186456494289017       0.247969306352319     
   4.71323191469833        1.90050220676471        7.86477332713191     
   2.41275774770062        1.78217293772965        6.15556466317842     
   2.41436420590525       0.342551628173821       0.521817576277229     
   1.02316673862745        2.56244302228413       0.615307999353364     
   6.42902408962591        6.49188686103177        6.06290624610894     
   6.50471623238076        4.29080855468453       8.230067049827504E-002
   4.87017346364275        6.45738888487054       0.562703385585845     
   2.95670509937622        6.28668405169028        6.33882071049533     
   3.14412927068043        4.27442405713606       1.694664512311760E-002
  0.777522344709506        5.63594342123221       8.177824544787458E-002
   6.37234653085607        2.36015688485625        2.26519920548458     
   6.59331467090304       0.280358336586660        3.80443391400884     
   4.79750122860891        2.30741263441267        4.74443933023568     
   3.12683943415170        2.76750710370405        2.34258307497350     
   3.21267444429137       0.221960301952126        3.91245852782098     
  0.965328170006122        1.98301088821547        3.79204363916637     
   7.03433711121586        6.09922374091103        2.23289915989378     
   7.19793768777653        4.27038849229364        4.18133115180296     
   4.71272807328803        5.71201284709447        4.03175688805623     
   2.77702543544327        6.04226760245262        2.51446073619205     
   2.52679480123304        4.18579837659706        4.67593172651104     
  0.966985171814949        6.41126168672491        4.47182154942485     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.780079948316     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.595762728836501      -0.658747784051365       0.118818589162687     
  -1.80198303998344       0.784231542114285      -0.249495040305664     
   1.15211596829726      -0.360802246778589       0.187362011538022     
  0.141457978284669       0.266655555936943       0.235181102372532     
 -0.545102437524940      -4.086318632327211E-002  0.288440592117918     
 -0.772285267014613      -0.469009942203779       0.611940950761972     
  0.205750276468919       -1.48962615223798      -0.608477635905826     
  0.539493096000819      -0.213867498754841       4.602845549852393E-002
 -6.103706140180382E-002 -0.445837646269996      -0.131466060911532     
  0.327025099666568        1.09219675383602       0.689223054516206     
 -0.287587774190734      -2.619789013355556E-002  0.246974979528752     
  0.869690972574052       3.828405626207174E-002  0.184054460184181     
 -0.439496152315678       0.475164887168824       -1.69501325933530     
   1.42706588781938      -0.106094784399960       -1.00183303399754     
  0.795649095832300       -1.08445062019816      -0.310980682938861     
  0.902431942318626      -0.266424983728404       0.310724833929850     
  0.420779231437385      -0.266231570978394       0.742367613487146     
  0.178141867352288       0.628615008136301       0.108918221106291     
 -0.101711088374155      -0.345047758752200       0.317467522546909     
  8.682392311789081E-002  0.433497306223195      -0.129430084299650     
  0.564046890135603       -1.08337593650426      -0.127236791326325     
  -1.44645820681797       0.160488282081952      -0.141789635155997     
  0.197721503646129      -0.348923997310938       0.606844470848113     
 -0.231329349188388       0.377201894827493      -0.391370676102085     
 -7.500218619561523E-002  0.511616205303745      -0.142300490951183     
  0.413126678176596        1.10869871987044       -1.09603230955829     
  0.109030015254778       -1.19404113101969      -1.343796064204781E-002
  9.499724536802776E-002  0.856731156823389      -1.562592850372221E-002
  0.432559430525994       0.291139964450591      -5.376556325572613E-002
 -0.317839332342703       0.260775846558472       0.340448638095789     
 -0.893438371448253       0.972540117215923      -0.133831384239303     
  0.298524068769147      -0.830915557853919       0.544878994477472     
 -0.329996060435937       0.331564595690173       0.389948384717233     
 -0.678801147148137       0.251481514498962       0.160661632549533     
  9.898141883125346E-002  7.308421081023538E-002  0.276593697785714     
 -1.210919768684053E-002 -0.172649560016394       0.775640930386549     
  0.181405482346847       0.656385864017888        1.30619939261315     
  -1.37676076475113      -0.497854152140643       -2.31149187436771     
  9.865638165345138E-003 -0.222379248918711      -0.109477859807138     
 -0.661249336206950       0.562189413454440       0.185359915441909     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.6216716128721        4.31782342834637        18.1291808095675     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5983677804629       -1.35336042995876        10.8755504150392     
**************************************************
     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
--------------------------------------------------
  2.797724731784441E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04153330238711       0.162632528449172       1.894132975255480E-003
  5.011561605605898E-002   7.94313585167400      -2.582379061878491E-003
 -4.151351971897837E-002 -4.521537302770152E-002   7.99050163477259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.85215690609592       0.477183523998966        6.11825533257776     
   1.06119041018476        7.86285568472300        6.44946864726466     
   4.72529390373436        4.42494939880694        6.16101380459555     
   4.83370330384041       0.519373720983165        2.11480300564603     
  0.808081629121190        3.94071253044109        6.23998548629106     
  0.930818686042448       0.363136236941348        2.26680292257361     
   4.83068298999816        4.57151982938107        2.18238920838919     
  0.753978376078101        4.15425159643846        2.42377837394643     
   6.87464844613332        2.41060420604071       0.218245090282652     
   2.86905723744212        2.44739868954719       0.285980827024145     
   6.87850472892442        6.31105385729748       0.243122502142892     
   2.83796422305139        6.21486369061193       0.280751160704737     
   6.78131682348317        2.31433296073597        4.16331244155164     
   2.89186733106144        2.27315502504415        4.27977188662446     
   6.76890875471262        6.26555264952297        4.23851995008589     
   2.87051689505765        6.24743981153614        4.23782753706543     
   7.24125394049275        2.08169368104124        6.39291935820801     
   7.21592379785477       0.408544591712710       0.543280908714554     
   4.83982509734566        1.97087897846881       6.580956669998922E-002
   2.53222003406960        2.02041938578056        6.28030491796824     
   2.51758310534199       0.198428572399387       0.538687615227355     
  0.712562386447297        2.63786849929072       0.565754920537841     
   6.37808984548766        6.55773620564932        6.24225758344336     
   6.39031770563459        4.38017128306414       2.502674870353151E-002
   4.86825386315559        6.65501028699897       0.671033269200862     
   3.18758078960271        6.69687568962358        6.34180278368599     
   3.06069981059357        4.26666640706038        7.92939892554727     
  0.793486174744965        5.90804498211761       2.065585652642957E-002
   6.55698732445580        2.50361956002021        2.09663989646771     
   6.46475655170033       0.300684020844776        3.84237191335875     
   4.89035668245034        2.52668222129481        4.54081629762391     
   3.13712913444905        2.52802319651875        2.35874454160787     
   2.89601633074637       0.294903751546252        4.04210547061274     
  0.661492798140703        2.08866484924577        3.97916868206871     
   6.95505207118654        5.85537951108623        2.31867241013213     
   6.99415089110318        4.34060491280404        4.60992339416769     
   4.75926131264765        6.00168417967800        4.21095472465193     
   2.46350109787175        5.67072047814365        2.03353700190515     
   2.68297029098011        4.23810947107042        4.70946942300131     
  0.865683637723151        6.32754202813306        4.60360840458528     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.008607354604     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.103732992102014      -0.457345327355418       0.184212012321670     
  -1.09097231442709        1.25238392354358      -0.458367375085809     
  0.835343668147937       0.276894084828876      -1.687957152296054E-002
  0.352751015246040       0.662696151678125      -7.097524707873566E-002
 -0.463285003169256      -4.964617807313600E-002  0.270946789260672     
 -0.941720619124478      -0.225151053427932       0.385965573972490     
  0.325411632578984       -1.02246744862680      -0.528954548171753     
 -0.350343825231484      -3.923512904755289E-002 -5.268073945084226E-002
 -0.588286979813527      -0.544022676485862       0.564928972085849     
 -0.366753816180277       -1.70967300980981       0.171888938600594     
 -0.364164528016206       0.535598919833195       0.124728461030399     
  0.382244736852034       0.124055938666992      -0.830758561178984     
  0.230744287639232       0.199707266436355       0.759923047963478     
 -0.857855391092797       9.773745779838140E-002  0.393852455476108     
  0.705518062309591       0.690899100553809       0.822314426837470     
  -1.41583128183964      -0.308680093940828       0.642854585455391     
 -0.176387016016778      -9.027726715024416E-002 -0.900927575931377     
  0.155792074688244      -0.325043909824559      -1.475226840566932E-002
  0.758830835839653      -2.147216435386230E-003 -0.414004179751864     
 -9.909866968713266E-002 -0.278417669630750      -0.399502978176424     
 -0.481011256172614       0.563574095307943       0.605732515912905     
  0.756320882251397       1.378024276811651E-002  7.715863812333128E-002
  0.587802315795480       8.710427744675711E-002 -0.360055427143264     
  0.218502654542482      -0.550557636000024      -3.191830006992050E-002
  0.215722117514107      -0.717806574022260       0.148330266688252     
 -0.318324078151130      -0.748338409660723       0.584025091710815     
  0.500315355000620        1.15344642186052      -0.485236197810870     
 -0.359666149524097      -5.078325851711802E-002 -0.837038450390600     
 -0.429318202280760       0.733467710402127       0.869866059831440     
  0.234108196302246       6.642326675386434E-002  0.502457052202196     
  0.365883190080206      -0.260249725334745       0.314221150655759     
 -0.291479175184334       0.101113608369334      -0.549334958430732     
  0.477486148187455      -0.147471944380462      -0.672328452869534     
  0.529031279663014       0.166630814363789      -0.525366428173773     
  0.256213517394322       0.173964169969139       0.194284564050897     
  0.232464726502359      -0.423780646147261      -0.239178778399847     
 -0.287808855607716      -0.166649121334250       -1.26924506556363     
  0.807822883371176       0.865538752380937        1.98162732412758     
 -0.373599027543180       0.176383415220773      -0.585788026668816     
  0.247323439642735       0.146849099048849      -0.369269750813339     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9543609477403       -14.5573236169809       -6.11294621277963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.9649693883401        2.18357043461765        13.3903171631885     
**************************************************
     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
--------------------------------------------------
  2.797724731784441E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04851359893191       0.168503619851807       2.140822348374880E-002
  5.020214837079860E-002   7.94556265652560      -1.638655773856245E-002
 -4.155055592804996E-002 -4.525571183828907E-002   7.99763034587979     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.87056318954882       0.482275659878876        6.13580206811654     
   1.05584942746812        7.87742057892174        6.44637130510421     
   4.74597162290252        4.42546116539795        6.16141286459006     
   4.82673556140491       0.536070738368061        2.12579454949208     
  0.801014033940174        3.93745499234746        6.23465546463886     
  0.935677396335934       0.378233687196279        2.27230863998634     
   4.82807707165715        4.56935171002109        2.18805225636322     
  0.751836871614446        4.14412738274431        2.42900897621425     
   6.86726924640943        2.41086538864924       0.224404880708089     
   2.86400631034292        2.45922346354756       0.302896628060531     
   6.86874389652187        6.33154134871150       0.265351713341450     
   2.86276570599341        6.21653314107054       0.255429404965262     
   6.77207452088336        2.32568172746662        4.15969295351918     
   2.89179847062844        2.27975532694492        4.27537828012133     
   6.78439705968965        6.25752461667004        4.27226483862453     
   2.85593879570232        6.24338965906879        4.23725607088578     
   7.22060874432911        2.06964499834278        6.43407847131073     
   7.22645228753544       0.427725950169099       0.585581671696200     
   4.88185885052310        1.97711133308934       8.156901754840172E-002
   2.54977653878987        2.06246397870912        6.29343828668232     
   2.51962487001884       0.190067912863428       0.576179288634768     
  0.708389847493898        2.64515953609035       0.555122581035398     
   6.40678864018189        6.56211025975157        6.25480410099412     
   6.33405408180718        4.34394235325319        7.98191063252815     
   4.86736655658569        6.64634677933174       0.682934893692308     
   3.21473771518267        6.73532595862463        6.35225203983641     
   3.07805250734183        4.30970507322582        7.90320498529080     
  0.760101654096977        5.91126763279261        7.96350907641767     
   6.56855531201756        2.56471350307510        2.11085289701891     
   6.44605546466456       0.306111001659623        3.88236207776557     
   4.93463221057906        2.55209087015671        4.53131518757616     
   3.13026398724775        2.46174539477560        2.35301873092782     
   2.87552419542158       0.336869392116649        4.02480754760607     
  0.669122199154725        2.10873649633114        3.98121457067261     
   6.96505812251105        5.82396925573696        2.30976293420967     
   6.96397748845845        4.34905358041164        4.67682460375292     
   4.78625795653358        6.05036969436970        4.20494068209867     
   2.42458939954291        5.65436930560988        1.99804651955773     
   2.69020976866575        4.23529348529286        4.70475764176729     
  0.840258088763998        6.33492761940264        4.61511891464890     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.941342937935     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.119878101774732      -0.376695641377365       2.691892489666984E-002
  -1.00214204910737        1.18861739058585      -0.319361124377513     
  0.736178731224615       0.314719329620478      -8.972667950890609E-002
  0.358337739322359       0.501134998563600       4.002593152057256E-002
 -0.419157898192815       2.082792649912519E-002  0.430034271651273     
 -0.844068395341297      -0.299486503845924       0.376074465640770     
  0.423580953168704      -0.869332028518039      -0.535534547539330     
 -0.460111366079266      -6.796951149980002E-002 -0.138387631490329     
 -0.443861990238410      -0.263927808595070       0.884717762028648     
 -0.201093069229399       -1.41461672861657      -0.133567189895822     
 -4.979397651453479E-002  0.341359653192544      -0.122586670673470     
 -2.088220278485695E-002  0.466783966374223      -0.551755527382326     
  0.753956056082736       0.161434744779017       0.808306815328106     
 -0.719903702427518       0.104313108976999       0.683035411908952     
  0.517489557385235       0.920100441447774       0.499338046988348     
 -0.977175355296489       3.443544471737787E-002  0.549226361138025     
 -1.827907309375117E-002 -0.162360040198131       -1.25817023962571     
  2.621573593005508E-002 -0.290734940333165      -2.640258994835695E-002
  0.383715014206894      -1.057548877473427E-002 -0.402041081676377     
 -8.559536702048724E-002 -0.451627097911617      -0.436044712814290     
 -0.330666458331410       0.510891686150513       0.368113852017939     
  0.668961215093281       4.121774908173163E-002  4.200525895915352E-002
  0.462703704745136       0.235590290818009      -0.193261394741702     
  0.384346985500109      -0.633187007074269       0.202822771445829     
  0.241342888059951      -0.591150849720008       0.200472718372998     
 -0.417404995735616      -0.762513514426326       0.393629303604368     
  0.454741051201575       0.498954730156336      -0.340689112129430     
 -0.449621556399477      -0.176368188849624      -0.761646985050367     
 -0.474617262335629       0.607858403819704       0.875576085314226     
  0.354756591128520       4.746326452199391E-002  0.413463395698893     
 -0.417575368417872      -0.332877753159696       0.294575048696116     
 -0.208283121977178       0.524617883110451      -0.582524385267486     
  0.502867836738447      -0.664858506623889      -0.439631979623689     
  0.185042614577173       0.199440591482332      -0.430225802727764     
  0.192715095199052       0.224259524712294       0.466430307981075     
  0.408427614649236      -0.425773378422770      -0.405834190047839     
 -0.553157037215307      -0.334801773314983       -1.22474407230139     
   1.01821291959904       0.888376160863077        1.99831770668746     
 -0.347708399829568       0.237770353102321      -0.726650214639306     
  0.243345617737647       3.346797911888293E-002 -0.418229978151276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8114356072094       -16.1765307544005       -3.69252752673626     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.5136436614923        2.85717812392304        9.87168099742287     
**************************************************
     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
--------------------------------------------------
  2.797724731784441E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05419147333379       0.174650526861345       3.901380408534644E-002
  5.027559275230877E-002   7.94683673709919      -2.906334069922874E-002
 -4.158589033970493E-002 -4.529419709837695E-002   8.00443149586669     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.88868168535127       0.486836212044783        6.15256087584020     
   1.04875757489843        7.89250852092044        6.44417757969715     
   4.76761601613962        4.42621493910466        6.16135426999053     
   4.81889565681919       0.555838199450197        2.13541608868924     
  0.793820396437867        3.93246173984820        6.23053283264933     
  0.938881888795837       0.393365946707377        2.27771012574627     
   4.82587685166659        4.56406561866414        2.19114401911960     
  0.748768559431027        4.13342741283254        2.43406144352934     
   6.85700371091051        2.41059194257852       0.232424390485868     
   2.85828618383508        2.46323905784926       0.316065544465279     
   6.85816561437631        6.35411846974019       0.286935714051417     
   2.88801751505379        6.21811929271504       0.227977362399692     
   6.76653247831456        2.33787108783747        4.15742687987682     
   2.88843719864728        2.28588236719244        4.27473772949152     
   6.80061218695742        6.25369202373153        4.30869792716884     
   2.83547812573376        6.23703094237744        4.23926354142547     
   7.19688695550097        2.05686474222614        6.45649167272227     
   7.23380917726403       0.439895241404979       0.624524311414262     
   4.92392778089713        1.98407161445963       8.903206199376089E-002
   2.56384469516263        2.09426217814725        6.30613323278810     
   2.51958893324176       0.190449319790977       0.618298459663208     
  0.717669663130601        2.65153182122231       0.548343527077533     
   6.43831756285405        6.57113261360059        6.26665933513454     
   6.32417807550505        4.34604334022269        7.95290055719683     
   4.86707199679125        6.62411862291852       0.697030758497389     
   3.23599762261316        6.76113373084521        6.37088530881518     
   3.10509384083496        4.35551838350709        7.87105036696623     
  0.762482329809413        5.95626118065170        7.90488285117264     
   6.57302625528885        2.63717437239501        2.13244576820245     
   6.43280806635805       0.311630866467380        3.92646027326757     
   4.97345659925820        2.57367719551692        4.52539217932877     
   3.11791777293910        2.39935758757713        2.33594176842782     
   2.86444083312908       0.371387130530761        4.00218376482929     
  0.682797903456448        2.13027514594305        3.97943959647275     
   6.97523246980069        5.79615331188742        2.30309771049908     
   6.93693924272214        4.35149941180951        4.73746590166613     
   4.80728624427715        6.08975932711842        4.18031295506343     
   2.39754613708455        5.65341641557197        1.98786098736930     
   2.69311777836618        4.23121847739362        4.69084149488993     
  0.815344034688060        6.34393740212108        4.61955177464748     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.858719297328     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.142198394170273      -0.320459827133798      -0.169557645190238     
 -0.957597774197602        1.08258214163418      -0.220048417062737     
  0.612945713676409       0.357715629319753      -0.205311942706318     
  0.337018483342678       0.194705495796477       0.181173504682274     
 -0.382240535080372       0.119770418647091       0.550812404378960     
 -0.700496005016457      -0.414235182837868       0.393520711714052     
  0.509455105010120      -0.633159827896729      -0.497337203063258     
 -0.484583526431262       2.163403372428444E-002 -0.225075272429560     
 -0.120090370659048       4.790149140996847E-002   1.02685874103929     
 -8.121240395651531E-002  -1.06183624889325      -0.443667961657858     
  0.222698679148624       7.826168412857493E-002 -0.332351085460102     
 -0.504719305565118       0.884439255260384       4.209938573472655E-002
   1.28521143376346       9.135868224554444E-002  0.879512532247735     
 -0.594211000626204       0.111723822437117       0.752212034775892     
  0.254391954699118        1.06804861800108       0.143292875958632     
 -0.536199356444402       0.284923200672555       0.353843793704534     
  0.120837164070527      -0.218247690463591       -1.31368196952973     
 -0.109104711925044      -0.167540459559979      -2.790667312824205E-002
 -2.958275456329381E-002 -5.084210784189530E-002 -0.333976516841565     
 -6.345498882120597E-002 -0.567304040766131      -0.485792856224025     
 -0.120085230054778       0.359991080013372       5.778411706831216E-002
  0.435232480394194       1.938710113151927E-002 -4.167863472961355E-002
  0.294258971634503       0.331366350250536      -4.404628667834708E-002
  0.566205527964382      -0.641484980457568       0.397665692820282     
  0.251409232109907      -0.350556191709316       0.231258295719549     
 -0.441125088753145      -0.690734596424785       9.364164420067686E-002
  0.313813301097864      -0.275292630388341      -0.132292889570739     
 -0.393808027057821      -0.327762857817080      -0.588711140526254     
 -0.459135015326276       0.372954324543742       0.717008908854133     
  0.425234700189737       9.877096258150493E-002  0.284862662442741     
  -1.20505008738031      -0.396645589942954       0.270050104245659     
 -0.112090782304569       0.894569185777367      -0.387180854920981     
  0.519731148097081       -1.03638130708579      -0.166152585055896     
 -0.131869026358990       0.205429590573261      -0.324959192132670     
  0.164426657260082       0.273283358519412       0.643073256536018     
  0.613970266120989      -0.338982159147001      -0.552544340564069     
 -0.640260686154557      -0.471848487268330       -1.01273177905949     
   1.12416520845615       0.857448306615107        1.65569543838981     
 -0.336292883157677       0.243184818874273      -0.746770946997305     
  0.206111962930361      -4.939191236467710E-002 -0.412181536321708     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3785125443350       -15.3341736361023       -2.96768053642847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.4146915911897        3.20565492249088        6.15804170708794     
**************************************************
     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
--------------------------------------------------
  2.797724731784441E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06084437029516       0.179161530544983       5.752852095939705E-002
  5.034653944271154E-002   7.94747409783222      -4.203442497334321E-002
 -4.162153584408242E-002 -4.533302119202469E-002   8.01129252482674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.90638550009918       0.490167982451986        6.16808074485338     
   1.03960011742198        7.90891848778432        6.44187926927280     
   4.79094965625680        4.42603424944838        6.16097540949369     
   4.81224058160670       0.574943742195229        2.14641766325236     
  0.785726131946467        3.92692341561460        6.22682064020629     
  0.940836428588526       0.407686205952080        2.28386489808361     
   4.82412764605264        4.55596764599975        2.19351479121295     
  0.744667026837535        4.12296792827932        2.43728809206201     
   6.84926908488351        2.40940321651027       0.245451383987641     
   2.85070932277134        2.45960600390617       0.326559756773813     
   6.84811304657442        6.37524789855510       0.308477522370318     
   2.91086181937510        6.21947839769424       0.200835773150585     
   6.76904577434359        2.34978842023137        4.15821710594085     
   2.88505067323057        2.29208671167089        4.27862853439781     
   6.81848683345412        6.25309837552833        4.34824997852047     
   2.81315999960198        6.23060037990144        4.24629421973822     
   7.16973993886603        2.03743276309294        6.46438449651646     
   7.24404636906599       0.445899480248349       0.665801223755193     
   4.96529455889197        1.99294359928901       9.471103978226067E-002
   2.57708689943223        2.11707314500265        6.31789399230132     
   2.51516845780060       0.196271577309869       0.658875851602881     
  0.737924502701308        2.65490881506885       0.542558803384442     
   6.47135804013605        6.58455770846987        6.28190503237680     
   6.32175913500607        4.33937545652510        7.93045098481777     
   4.86921704590825        6.59417962497154       0.714477606215046     
   3.25331148464193        6.77550450385297        6.39613360735389     
   3.13903791674658        4.39472550325299        7.83783265002991     
  0.760974015469689        5.99567358812552        7.83536133230169     
   6.57280318674974        2.71568785979447        2.15909414557460     
   6.42584499817785       0.317409976427479        3.97364286148127     
   4.99387330506533        2.58731986096890        4.52457132951550     
   3.10253874956697        2.35013419721820        2.30836113911365     
   2.86396907249124       0.390195866965798        3.97661796936889     
  0.698274344758186        2.15557560216200        3.97694553758120     
   6.99018186783808        5.77363953173263        2.30392771302162     
   6.92049389670000        4.35078679857263        4.78883816530776     
   4.82142200053422        6.11939986902238        4.14220176290223     
   2.38608314407802        5.66434240422864        2.00208170621444     
   2.69236715185746        4.22790785317510        4.66840693482294     
  0.791751857457008        6.35370014756191        4.61843826877110     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.727956451665     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.159677782872096      -0.247851628271807      -0.359756721019275     
 -0.932686930611712       0.970514188974959      -0.161901066470320     
  0.441995731628043       0.390765046097279      -0.342032504323498     
  0.306890603827352      -0.172450302186240       0.341953922709784     
 -0.333668215285919       0.236933663502421       0.626462118653704     
 -0.556110303520987      -0.580931711214975       0.455757555725017     
  0.515248032276630      -0.332576655785974      -0.412603901996493     
 -0.402038692019995       0.234969895336489      -0.295864357328722     
  0.288686961287835       0.324730009039538       0.928098480819486     
  3.281336953674324E-002 -0.765428439800567      -0.786204660541986     
  0.463091890583917      -0.183482089925243      -0.447747235562751     
 -0.938839384590239        1.27478033233024       0.786024854713701     
   1.47920797103247       1.914392913133867E-002   1.01850177173593     
 -0.480255702047125       6.669181318327552E-002  0.639004066123216     
 -3.752559746196865E-002   1.17362521290169      -0.272335086360831     
 -0.167236691046624       0.441024396393187       8.067035093508787E-002
  0.250998810717737      -0.214999459704958       -1.07068743264978     
 -0.263768921450213      -3.469840430200594E-003 -3.986259016005800E-002
 -0.518751773502362      -0.150148953023764      -0.234548366975506     
 -5.681104315607026E-002 -0.645766461750852      -0.439710402291718     
  0.136030951387727       0.179157973704558      -0.300912738165221     
  0.125357235566121      -1.867331115702183E-002 -0.146065428329918     
  8.385558949375452E-002  0.369856761388433       6.523312793995752E-002
  0.759882832754431      -0.574732686772990       0.565734110981207     
  0.247788854909978      -5.745705283952324E-002  0.208218900893232     
 -0.399555157513887      -0.553759251380865      -0.298006383202927     
  8.788609594405293E-002 -0.988377193491908       0.133357680433388     
 -0.259939606210910      -0.531312451081923      -0.316620723314896     
 -0.362932089903469       2.180852268599199E-002  0.466071127391737     
  0.471822205929567       0.183513606828381       0.131208181320331     
  -1.61521223456157      -0.464130128507861       0.195850645850959     
 -2.180054559497708E-002   1.20206220426844      -4.667261646561572E-002
  0.506649366857847       -1.16800489979545       0.126744378053654     
 -0.374262556934081       0.153986499205738      -0.221137599333594     
  0.138822899483272       0.347015209427519       0.686382893945276     
  0.806956875967972      -0.238169955775664      -0.670759846149979     
 -0.537243389213253      -0.582650792211784      -0.677205502785525     
   1.11913764452294       0.759585839685952        1.11486700912014     
 -0.342280986264770       0.219425929872099      -0.649975272931030     
  0.162730752390027      -0.106113125010953      -0.374781312160582     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6830875954160       -12.6392421610031       -3.05768192468111     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.1414471679242        3.12370869101122        2.50440232468082     
**************************************************
     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
--------------------------------------------------
  2.797724731784441E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06762378958507       0.183093413188426       7.440879764890221E-002
  5.041256266008555E-002   7.94701533255349      -5.539128512373988E-002
 -4.165937822590551E-002 -4.537423806358203E-002   8.01857640766411     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.92427942987897       0.492559529286833        6.18195048236747     
   1.02907175564871        7.92646648925462        6.43758586423895     
   4.81443620479225        4.42532035687997        6.15991946925760     
   4.80701842882568       0.592511916951373        2.15796512155906     
  0.775792498371841        3.92044355965807        6.22397543101825     
  0.940892899532748       0.419842895012470        2.28910600190992     
   4.82378986895488        4.54615401639723        2.19400587455155     
  0.740113615435509        4.11243712763488        2.43934684926662     
   6.84436639445721        2.40766450084601       0.260602827568074     
   2.84175562910413        2.45018505239944       0.332298393187781     
   6.83904240717859        6.39353416963180       0.327428746085723     
   2.93158638833906        6.22319798421830       0.176241408153322     
   6.77780953217552        2.35989077966870        4.16049832522471     
   2.88101635264956        2.29797724644936        4.28516077113541     
   6.83614178409220        6.25682679768668        4.38467124631398     
   2.79286819044431        6.22527888322235        4.25493352414010     
   7.14309811029030        2.01238215652170        6.46155767966615     
   7.25246493371497       0.448732566925113       0.708869576932633     
   4.99680223830555        1.99930171125613       9.500707037986431E-002
   2.58874358507705        2.13276397171804        6.32725710555013     
   2.51338393951286       0.205305366867147       0.695421987002133     
  0.763967476857292        2.65635236910847       0.528888526685792     
   6.50334687531802        6.60541202229198        6.30314967163552     
   6.32968414167803        4.32932221252092        7.91506635936440     
   4.86997511264273        6.55887974549827       0.732745068976861     
   3.26749402518466        6.78185472437318        6.41886501795493     
   3.17510151545211        4.41903023285513        7.80504328537943     
  0.761192406571781        6.02715564054676        7.75705596802670     
   6.56713310284352        2.79370914041177        2.18509053407476     
   6.42683327984659       0.326140533180589        4.02012015568189     
   4.98758385866834        2.59329114933896        4.52864897221995     
   3.08314358309025        2.32147625475420        2.27324710569514     
   2.87068348528043       0.393218547596177        3.95127749253568     
  0.707785530215510        2.18187592509900        3.97092636335645     
   7.00368181599086        5.75477420395701        2.31271520635738     
   6.91257851530253        4.34784628851147        4.82662955080178     
   4.82623027757058        6.13789667942800        4.09517939348684     
   2.39241777982208        5.68070317409875        2.03060490350008     
   2.68890966702276        4.22830197784446        4.64025043070891     
  0.772744072014967        6.36513635558012        4.61197059749676     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.547020199570     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.161259435572176      -0.135244172369430      -0.524980804699709     
 -0.931832389032919       0.848340636797224      -0.120859242933835     
  0.287343981497421       0.387174171779301      -0.438294493314282     
  0.254644665588445      -0.514101874492090       0.489319723190926     
 -0.282900493461526       0.373214115605980       0.699081279688823     
 -0.431375913982227      -0.766255278380303       0.524398097178492     
  0.427801861168071      -3.134434821909227E-002 -0.306967198514812     
 -0.253199867615833       0.525868192086765      -0.394904431938812     
  0.648840132965286       0.561264294768568       0.649645949071725     
  0.153545394380733      -0.551434232294097       -1.15870711159214     
  0.659082186725183      -0.437597669976905      -0.470036659132775     
  -1.24574146130642        1.40575299114610        1.46604447111924     
   1.14211787237038      -7.350302795871502E-003   1.24133462112423     
 -0.360312651800156      -2.524417387898554E-002  0.449038103994672     
 -0.300355799458087        1.21125923401566      -0.678156801042269     
  0.130864965570453       0.533380198253658      -0.190578653290244     
  0.355689745993268      -0.160023337139207      -0.663626795208780     
 -0.363037590006225       0.260001870261819      -2.824154714449153E-002
 -0.956851806805070      -0.252128414594321      -9.135463253762632E-002
 -8.794853607828652E-002 -0.691325695339733      -0.348073268389132     
  0.355199947804890      -1.616050323046647E-002 -0.630376723992793     
 -0.182073394635347      -4.802200507102298E-002 -0.179242372705234     
 -0.118337784588219       0.339172609519164       0.151880344167164     
  0.890595694112780      -0.603181479438135       0.644821726222757     
  0.141810288221622       0.223402831554441       0.111203653503638     
 -0.310858326930171      -0.389813857530194      -0.679012035605872     
 -0.183675090845388       -1.33066203531580       0.434543607686868     
 -4.222813320307043E-003 -0.726928240189299      -1.674399456495131E-002
 -0.184158110712952      -0.390333801860324       0.185367625373483     
  0.482636299281586       0.245550443700241      -3.005744781563979E-002
  -1.44562224853049      -0.546271010619401       4.782659431428186E-002
  5.517261980521380E-002   1.36936610856346       0.391509425898706     
  0.443280084093015       -1.10498695720934       0.355156662365964     
 -0.451087399921445       5.431672008818696E-002 -0.123039281752798     
  0.155266304206465       0.463785948435955       0.548489441987025     
  0.945941632416909      -0.143921480824449      -0.742009025658478     
 -0.407072423754340      -0.617389460126932      -0.296031763866429     
  0.967276457460638       0.623253304662309       0.571627434602486     
 -0.379986743738381       0.212605894684744      -0.502847906836470     
  0.216160599392292      -0.148483960919746      -0.361633912614997     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5624948295172       -9.41776984872506       -3.69572564131567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.3099950397346        3.15739951623265      -0.761766437014271     
**************************************************
     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
--------------------------------------------------
  2.821632735290313E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08205482959865       0.186709511246914       0.109769824063716     
  5.056169986555472E-002   7.94649822492327      -8.492787323445394E-002
 -4.174378620360513E-002 -4.546617288924995E-002   8.03482321324439     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.97233167852081       0.493211757839657        6.20652713287785     
  0.944608969595704       3.120794268990432E-002   6.51162335120619     
   4.87404403052372        4.42366592239976        6.15359695655831     
   4.79540929731061       0.626628012692684        2.18213129140358     
  0.749911882536489        3.90753438712372        6.22248026221065     
  0.938240487652740       0.441009779372431        2.30196455004285     
   4.82518920915829        4.51712262179857        2.19126477155197     
  0.727989779416682        4.09222636003452        2.43960181649680     
   6.84241330674006        2.40832307247745       0.299625682385912     
   2.82152762972818        2.41623111541542       0.323121704793988     
   6.82855618164496        6.42319473532416       0.361559364041113     
   2.95849070727322        6.25101810967931       0.143362681328946     
   6.81484115911488        2.37331046851537        4.19404940411204     
   2.86338369482881        2.30857663361343        4.30562250519814     
   6.86567847443623        6.28308245320527        4.45049540891934     
   2.75381025484170        6.23008465025102        4.27036745569147     
   7.10611388743740        1.94893150750420        6.42818036469775     
   7.24389223848491       0.458018400548228       0.802162101816031     
   4.99898003732533        1.98655079607517       8.902299409990641E-002
   2.60085929161054        2.14285496864421        6.35180861582374     
   2.53251845372148       0.216385881015245       0.736005148343337     
  0.811111904885559        2.64405419515016       0.483727109014809     
   6.56102198955317        6.66338223219370        6.37930908956906     
   6.40115292271496        4.27918530737693        7.91108663957538     
   4.88053109555002        6.48708870483487       0.771718250793439     
   3.28346421479231        6.78921927712205        6.43109867392886     
   3.24166614546621        4.39804673095156        7.76502654498019     
  0.774592813532534        6.05980883568240        7.56476650347440     
   6.54311229810086        2.94621383473325        2.24427207867040     
   6.45085860276548       0.354458986661875        4.11469621880291     
   4.88789205381717        2.56794770684769        4.53209476267943     
   3.04537949982073        2.33740828579417        2.19465439774379     
   2.92656484458857       0.342084003141439        3.90935988313492     
  0.701805872176779        2.23335719017831        3.95510567190215     
   7.04106605259223        5.73871001947396        2.35250040930039     
   6.94811458650379        4.32682558804968        4.86831931183400     
   4.80128126663047        6.13592433178364        3.97616669230876     
   2.46524755944856        5.74496461219302        2.10977713573130     
   2.65989930271421        4.23617015336268        4.55394647958870     
  0.766113141701073        6.39059555810405        4.56867822824781     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.269743420802     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.215498392421469       9.273524772006159E-002 -0.743270861883059     
 -0.742842334170359       0.483781452610224      -0.267406758272425     
 -0.230733728941186       0.295905314474271      -0.370773607832547     
  0.149025244118155       -1.07348596788609       0.774006605203442     
  1.161666975364800E-003  0.701193913475404       0.791526943781219     
 -0.128608618627066       -1.20395761238682       0.632956665292078     
 -0.179848006048023       0.587057351341921      -9.835207132454898E-002
  0.202245429993728        1.32782922811364      -0.537585080021076     
  0.716327955598747       0.649427179728609      -2.465869731214707E-002
  0.480207843487549      -0.255754018776643       -1.80757756909914     
  0.927484507179114      -0.891704711311119      -0.298340407174010     
  -1.11402186472623       0.335537389250787        1.91685658155836     
 -0.552729223072370      -0.103074483192583        1.49820897841416     
 -0.123560264339007      -0.361923489616310       7.450815876573633E-002
 -0.507358769953158       0.955380934786372       -1.37761293085954     
  0.766035640492129       0.452462819444898      -0.699090624011084     
  0.436378710932273       0.144165723655974       0.353999884308843     
 -0.274667375756068       0.618440216310651       5.040557621928318E-002
  -1.11588503760425      -0.170747027656120       0.256052230209501     
 -0.325593799367295      -0.735649630537246      -6.750624590191279E-002
  0.365739877263182      -0.170414728465856      -0.907181115360760     
 -0.509067675161441      -0.153065941087954      -7.439350314948751E-002
 -0.475070851072658       5.090461869445666E-002 -2.519681733792486E-002
  0.858246059502793      -0.414261927156609       0.419123824957845     
 -0.105884823534004       0.743144948955357      -0.301424259972796     
 -7.072262290887166E-002 -0.215697921284593       -1.04570446704616     
 -0.640806568580154      -0.537048414268654       0.952022753700005     
  0.395991539684412      -0.994572488482532       0.896422722699445     
  0.477220034971571       -1.46691059842988      -0.305946335724050     
  0.449431542237153       0.230575035424659      -0.391421052563734     
  8.740654425828337E-002 -0.450850840761691      -0.122997267148039     
  6.213286441542232E-002   1.21320905094500        1.02831116073611     
 -4.105761773882960E-002 -0.253577171296261       0.549376635391881     
  8.021488192330600E-002 -0.376780719486793       3.159618140944451E-002
  0.245640716718303       0.770825368714596      -1.766031391467809E-002
  0.725641902420613       0.129122617963777      -0.716111799852088     
 -0.215698704857036      -0.489457906420365       0.665516171910716     
  0.101399242830099       0.232819510579701      -0.413937080508347     
 -0.452568992365976       0.295081771888301      -2.442871800395924E-002
  0.510348810652966      -2.098119718133460E-003 -0.263988881769698     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.4391432095801       -7.94757816667569       -7.95249607226791     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.7640738343738        2.31711400326890       -5.63028444557427     
**************************************************
     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
--------------------------------------------------
  2.821632735290313E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08694814909065       0.184095659824143       0.121597350199026     
  5.063607196405361E-002   7.94704314073280      -9.867585194007225E-002
 -4.178469813183856E-002 -4.551073302553141E-002   8.04269792084910     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.99172860175832       0.491830557572905        6.21432024921367     
  0.928192737914523       5.361728345009920E-002   6.51830655633353     
   4.89778885745586        4.42131364967160        6.14920686435035     
   4.79155077675069       0.634409571616042        2.19254950910228     
  0.739182855598866        3.90289634561296        6.22321661927985     
  0.935053451953629       0.446610448746608        2.30838733311556     
   4.82528259782997        4.50274895505114        2.18758666667468     
  0.722518068194812        4.08843297983389        2.43721219647563     
   6.84737488428232        2.41020950427372       0.315077035825511     
   2.81646284119327        2.39884714640961       0.305810133194363     
   6.82943040613757        6.42590345037085       0.367061434109520     
   2.96167103425468        6.26600552780227       0.140631011681135     
   6.83081100564250        2.37212064669747        4.21941917590637     
   2.85391452061006        2.31154285099756        4.31157293621054     
   6.87215324342180        6.29972777042889        4.46571737958287     
   2.74527784395875        6.23592654338459        4.27039193291505     
   7.10696569881593        1.92010836007637        6.41336889860843     
   7.23185621287841       0.464955226719587       0.835820413685148     
   4.96637985104409        1.97092061647233       8.806708111001342E-002
   2.59339469807676        2.13062277976376        6.36770886995479     
   2.55024826272460       0.216855376883479       0.729525575333909     
  0.819256978110988        2.63528314081665       0.460434243201767     
   6.56978528229314        6.68961142644114        6.41091381667230     
   6.45605485958094        4.25153574346871        7.91867000022986     
   4.88636504226573        6.47140439109013       0.782713548725388     
   3.28679363483745        6.78623670356368        6.41058389038907     
   3.25329739108836        4.36673320826114        7.77082976836816     
  0.786958046400311        6.04949296161605        7.50074659670631     
   6.53995998779732        2.97755988448634        2.26136543249394     
   6.46435138116890       0.372309907366453        4.14270029830251     
   4.83873508618044        2.54135615624172        4.52938327515875     
   3.02953417019708        2.37687896259903        2.18020850574863     
   2.95214361704398       0.311503791334903        3.90628573324652     
  0.696298588734883        2.24717140531380        3.95210808699730     
   7.05874977071491        5.74648027264436        2.36261783019453     
   6.97563058479915        4.31499615406644        4.87054777718033     
   4.77844923367448        6.11713963951043        3.93695361572241     
   2.50315168982582        5.77533061536711        2.13348731148265     
   2.63577305390643        4.24270284507517        4.51642729930894     
  0.783097401002454        6.40311258307882        4.54243947253695     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.264474921350     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.549350506079685       0.137436739503014      -0.721794783606869     
 -0.557902543084037       0.219873525273761      -0.351535442736719     
 -0.462145658454506       0.297638935365138      -0.197329332311749     
  0.105676319866707       -1.11692126667763       0.795288103260672     
  0.152957631816386       0.806616811637018       0.826299153559680     
  1.802169747013159E-002  -1.34111582806575       0.590130226922748     
 -0.479075593366459       0.772407134483706      -5.522475137117536E-002
  0.387702222095782        1.54216012227162      -0.581127612135661     
  0.486324689928107       0.431676893414637      -0.181082979885975     
  0.600309905401406      -0.147365767605327       -1.63700575562095     
  0.984145347548476      -0.916221047922546      -0.158805404047172     
 -0.873103131883258      -0.213495071517962        1.55723073778878     
  -1.03772892345557      -0.168820678087045        1.38842273330424     
 -0.143327398113924      -0.434985288147688      -2.124304775295551E-002
 -0.429969487471750       0.762310246424765       -1.45975280136164     
  0.979236327033058       0.378829213839320      -0.804287084283509     
  0.368250879942431       0.311218524353271       0.548325479766414     
 -0.173549788801221       0.610005329385957       4.704634901967666E-002
 -0.745902495329468      -2.412917312769142E-002  0.345999595166585     
 -0.406562427664928      -0.701300007246983      -0.131858892699103     
  0.147249606586363      -9.713514851516847E-002 -0.742775680546750     
 -0.491714209185758      -0.213574962764350       4.401995337285426E-002
 -0.435827864947981      -0.185257982580547      -0.358014191592677     
  0.604720189055172      -0.210029988648300       0.173904441585734     
 -0.172785423223738       0.795630620593237      -0.474576765752175     
 -2.003884870425424E-002 -0.282706247157586      -0.820710233175971     
 -0.579062793347233       8.138819874354447E-003  0.929394879307704     
  0.446847814480896      -0.874419767654962        1.22731204686421     
  0.700694463309400       -1.74273585195801      -0.224306511686167     
  0.424307612990407       0.274208423318649      -0.562034629355946     
  0.532321704914758      -0.238549904642727      -5.302381103565361E-002
  4.246245995831822E-002  0.904343723319826       0.898683673132490     
 -0.253763695407044       0.280036880367006       0.498122792250862     
  0.448156176713485      -0.578682645237976       8.336524672354098E-002
  0.227121061944505       0.853859054483286      -5.577406131313076E-002
  0.451063796165445       8.512944136379928E-002 -0.612311311043450     
 -0.217766322185180      -0.423268885733597       0.935341792088021     
 -0.268429201560242       0.149262079534391      -0.706551042324164     
 -0.407711487628090       0.122667534299526       0.189207676326208     
  0.613450699872817       0.171169759296613      -0.178425336848425     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2441813230150       -8.38649703528208       -15.0056441439201     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.2023249400676        1.65113345292686       -6.42393005473572     
**************************************************
     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
--------------------------------------------------
  2.821632735290313E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09156202333914       0.178862666830503       0.132008842135148     
  5.070815788386723E-002   7.94721672476206      -0.112434692107690     
 -4.181770856325497E-002 -4.554668707087604E-002   8.04905175227526     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.00940741857348       0.488391873946467        6.21988420005014     
  0.910924254492495       7.572667648884066E-002   6.52364444439871     
   4.91943442256362        4.41728368643454        6.14326434682272     
   4.78713672712255       0.637223553529587        2.20397000107563     
  0.730150118101111        3.89843351991032        6.22411648650841     
  0.932064127442737       0.450255716739123        2.31473834164940     
   4.82555077199236        4.48809029385288        2.18228172679906     
  0.718247583691219        4.08652436768696        2.43349710955742     
   6.85452848916428        2.41044943574375       0.328207580165698     
   2.81512447234267        2.38069937176467       0.280330020932602     
   6.83363958760970        6.42086640323514       0.369581603990165     
   2.95998567385608        6.27944110843229       0.144231349915123     
   6.84055776622864        2.36756023328707        4.24784364561901     
   2.84354577329320        2.31377299535146        4.31456653216648     
   6.87852909813262        6.31722265439053        4.47357311478656     
   2.74077487252622        6.24219724316568        4.26608398385813     
   7.11766576907712        1.89378879098749        6.39844460378543     
   7.21556577590461       0.477080171824949       0.865012077192454     
   4.91821787656064        1.95633369226134       9.453283602183481E-002
   2.57681469041736        2.11064589823382        6.37876555769168     
   2.56487695452691       0.216444920130632       0.707400686826201     
  0.819322622682186        2.62387883723677       0.435546791239846     
   6.57351992882688        6.70981063232134        6.43452035882835     
   6.52022784124539        4.22075805561719        7.92637577121983     
   4.88812367490872        6.46605818865295       0.790425443227709     
   3.28808482549927        6.77646669657457        6.37318675244892     
   3.25738563124342        4.33259513782728        7.78633092008821     
  0.801752743350014        6.02597192005821        7.45196945006874     
   6.54475023489696        2.98075603230185        2.27325739871978     
   6.48158418187653       0.392052739718154        4.15941045921480     
   4.79428197158756        2.50548777660861        4.52815294444365     
   3.01534213727911        2.42899580564304        2.17435943674462     
   2.97020566699171       0.284218115700613        3.90713991587203     
  0.697393737523531        2.25043481857728        3.95030461934865     
   7.07771298400564        5.76249876479073        2.36649479728370     
   7.00924323920011        4.30324537702093        4.86158766025482     
   4.74847509797550        6.09244499831862        3.91053019156470     
   2.53438554320569        5.80536166614874        2.14422168360566     
   2.60561503305214        4.25081889027151        4.48309790223746     
  0.806586251367846        6.41545510666585        4.50742770981631     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.350598718192     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.872339274318933       0.251639053923624      -0.538011656338636     
 -0.392296451350925      -1.931652454022096E-002 -0.318741834198141     
 -0.660762769922212       0.274689064583575       9.658205623407579E-002
  8.799767062597087E-002  -1.00066252662209       0.661100764306388     
  0.318113656401900       0.795123583346720       0.947193810639453     
  7.399590032449108E-002  -1.36470759989438       0.481589648375116     
 -0.618334441744765       0.762685006215923      -0.136134274528789     
  0.488868847761898        1.54058696429241      -0.648622191347852     
  0.310887075179056       0.132838173589789      -0.196724892946277     
  0.635354356176097      -2.457799375139290E-002  -1.16762710302738     
  0.990950978701664      -0.855961461337681      -4.979768181601922E-002
 -0.655883187002910      -0.654396345752167       0.994162172148538     
  -1.17706167990102      -0.196031258078510        1.18265931111435     
 -0.241617561171854      -0.455246538945923      -0.113569872053053     
 -0.275389081584688       0.571490648522611       -1.54346115187578     
   1.16750373693048       0.279538039158248      -0.867504087369586     
  0.267773302200409       0.399230131914543       0.532606615011850     
 -5.542207655612019E-002  0.493946138426873       1.716886680100582E-002
 -0.461627022400953       1.711175297454644E-002  0.297586081824254     
 -0.439243918458971      -0.654842089127764      -0.210181031418759     
 -0.107926390745206       6.556775772087504E-002 -0.493949118036513     
 -0.206511593212709      -0.231334904148796       0.196844734904042     
 -0.370271293647268      -0.389230077749255      -0.449430886838346     
  0.208124250664241       9.025677648344535E-002 -0.121889328060730     
 -9.124483564983370E-002  0.735408547231365      -0.580203884201308     
 -3.528336145821539E-002 -0.414956339733229      -0.617873016223588     
 -0.397622217510952       0.416408601999007       0.780660267692068     
  0.391296103153499      -0.594050110811334        1.41409357669595     
  0.731465967749287       -1.74139180844651       3.123694497243555E-002
  0.391716470901211       0.120938770998451      -0.658802449696650     
  0.800827376004242       4.620696117575823E-002  5.734423639703555E-002
  3.592152670121690E-002  0.530189554342110       0.546590951872087     
 -0.399302742077927       0.700444154305130       0.390316311226433     
  0.729221827675567      -0.698543432391717       8.820753260692393E-002
  0.176413696997202       0.862780943987472      -0.181692564939409     
  7.259538824303904E-002  0.171951124072180      -0.535622984073371     
 -0.124464598608182      -0.344889710012594        1.15611423423790     
 -0.547228298934854       0.121781901763285      -0.675494311435442     
 -0.291166450609661      -5.397624742503971E-002  0.351940640449223     
  0.563545961055519       0.309998856452772      -0.120566146750504     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.3611141882291       -10.1180896481626       -21.7374350104094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.6783707232271        2.71808649041454       -7.56976083381578     
**************************************************
     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
--------------------------------------------------
  2.821632735290313E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09545891790728       0.173264639774928       0.142873814880185     
  5.077301885374984E-002   7.94656672864155      -0.125800073006566     
 -4.184933320133875E-002 -4.558113174860010E-002   8.05513884688991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02500175563076       0.485865092529415        6.22561748712285     
  0.891425286577666       9.800264615881149E-002   6.52819575705742     
   4.93922773189188        4.41213206296939        6.13917010662503     
   4.78252237946839       0.636225351093852        2.21724745784921     
  0.722640971372205        3.89513408068222        6.22751356904223     
  0.928369549252477       0.453006591492885        2.32225947746784     
   4.82510662815522        4.47334353016359        2.17716990569070     
  0.715004483553666        4.08643624786514        2.42924305840004     
   6.86188500755517        2.41056591759558       0.342144760666288     
   2.81675343286409        2.36225390834961       0.251225488498456     
   6.84036772228703        6.41237331964886       0.371759910710861     
   2.95383890240704        6.29011387213053       0.152935374407581     
   6.84414597957876        2.36120878326979        4.28150854169580     
   2.83050163750048        2.31320771123629        4.31668867470781     
   6.88273738420030        6.33646281510848        4.47673418527836     
   2.74077807984340        6.25020607372466        4.25739779119658     
   7.13106414886450        1.87047403511088        6.38989237943090     
   7.19399114699034       0.494808974791048       0.890742969472185     
   4.86330501158441        1.94009516451360       0.106798281067845     
   2.55193203306570        2.08194680856490        6.38579962152147     
   2.57586992299420       0.216900778460499       0.677163521514057     
  0.815095651557780        2.61067357542351       0.412803670709086     
   6.56695961372413        6.72708480802133        6.45535499863009     
   6.58819222684684        4.19193804222720        7.93241829932506     
   4.89023261588112        6.47161107050771       0.792963514914188     
   3.28700903381941        6.76096776533169        6.32548325210512     
   3.25529343484422        4.30427499747563        7.81258337131570     
  0.822144472812131        5.99275779309546        7.42038974893952     
   6.56076121517730        2.95645737025380        2.29038787084535     
   6.50275838097591       0.410681611584823        4.16203628055505     
   4.76317104678479        2.47095724372147        4.52834296182702     
   3.00146983894962        2.48687775751223        2.17222612480005     
   2.97911427187303       0.268357014095095        3.91021045137175     
  0.708974357381838        2.24107174394441        3.95180456575906     
   7.09978558044860        5.78791171533839        2.36381442591828     
   7.04321605877885        4.29541279142857        4.84624393992220     
   4.71648207353121        6.06269657168209        3.90517500432958     
   2.55590462882919        5.83821598060068        2.14238417747266     
   2.57168883431436        4.25492938341155        4.45906052715505     
  0.836275992536345        6.43094833480043        4.47101354749821     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.502789025639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.23750799599867       0.255453814849327      -0.371555020964747     
 -0.166917632340105      -0.365886978405211      -0.295224445219672     
 -0.840884497182172       0.349686088688143       0.270453113256266     
  0.120155576435416      -0.889884171774024       0.547896399144345     
  0.471816152906326       0.789637868021723       0.969851956342502     
  3.946890568162693E-002  -1.39134658924586       0.419541908498699     
 -0.652793897564565       0.770810640018772      -0.171345675463252     
  0.574440591214957        1.48726711210253      -0.622785073477644     
  0.202285473118339      -0.245673784146825      -0.143031050065839     
  0.553656145452277       0.147786823054170      -0.549981320548562     
  0.967954119742991      -0.726542664460775       2.548016131919335E-002
 -0.489722133368746      -0.968635944689012       0.394027600526988     
  -1.03661272944576      -0.189255004009166       0.902343653385127     
 -0.330263374955900      -0.435917151434296      -0.198599968196881     
 -6.070282985090608E-002  0.400223028088282       -1.61019908823953     
   1.25524606048004       0.118014300231973      -0.813501148720133     
  9.936913477622304E-002  0.509377444572968       0.523188902125088     
  6.429984644132923E-002  0.303867871246592      -4.201955797070577E-002
 -4.140275786755008E-002  0.109429195737980       0.194730580130211     
 -0.388744949725761      -0.567678936708780      -0.329796518427927     
 -0.339811835307999       0.325762785191839      -0.240323233822379     
  6.221433368249409E-002 -0.278278194126258       0.299094374708190     
 -0.223695746330356      -0.581895475980869      -0.420633803646533     
 -0.231597922660815       0.430088679222838      -0.331471363353460     
 -1.634672458021001E-002  0.559008215445471      -0.595793234022142     
 -7.991835322106945E-003 -0.489334867676366      -0.293090060935333     
 -0.167156272002748       0.554155300200217       0.576704306962291     
  0.262249149453486      -0.206228307163650        1.50246027935190     
  0.581009092646916       -1.49138649236616       0.158666838953245     
  0.317433510717910       4.435864118697055E-002 -0.680643217113518     
  0.968091561014390       0.317561229694281       0.176274737974667     
  3.978702834981017E-002  0.161353211585169       0.195296293421025     
 -0.434252630307738       0.942966894519705       0.242031633760753     
  0.747768342999200      -0.726491366178775       6.678305312944675E-002
  9.073050637985512E-002  0.761302988464824      -0.335846531051262     
 -0.266461045724464       0.134421813259694      -0.425591685162698     
  0.177460798327917      -0.327188476655757        1.19670907075906     
 -0.704044139227204       7.379092184015308E-002 -0.605037014484542     
 -0.159729904883926      -0.115853328901769       0.444281245602880     
  0.203657175627232       0.447548197144828      -2.487290285085818E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.1352117552408       -11.6915414494145       -28.9537153497601     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.7934264339430        4.56728370061578       -9.02770774291663     
**************************************************
     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
--------------------------------------------------
  2.821632735290313E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09907722757021       0.168476630839521       0.153070386397739     
  5.083800944323857E-002   7.94677770809540      -0.138138044704622     
 -4.187424805963913E-002 -4.560826832047223E-002   8.05993444642744     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.03846023981426       0.484147730607810        6.23057074801948     
  0.871080631621420       0.120362103628653        6.53101012018006     
   4.95744189046038        4.40857998161549        6.13546034311703     
   4.77813349847969       0.633703883792732        2.23115683304851     
  0.715954884739157        3.89539480244596        6.23197196053973     
  0.924100202652399       0.454159631520289        2.33073367772742     
   4.82237199996115        4.45969403670941        2.17192645768826     
  0.712189320307182        4.08940260191923        2.42546228672997     
   6.86703316552042        2.40955604205678       0.355272688034242     
   2.81989390683632        2.34558643944584       0.221613103528265     
   6.84946154009638        6.40302491928505       0.375038228836551     
   2.94718530408757        6.29769244669544       0.165989940383976     
   6.84177194017226        2.35629099899257        4.31848018173373     
   2.81649267622913        2.31117485933757        4.31701688061303     
   6.88611581506212        6.35843825554189        4.47311561957077     
   2.74605528710032        6.25946348085495        4.24456137303100     
   7.14554028403619        1.85329747464812        6.38625691436389     
   7.17319773122805       0.516901725124755       0.914871255190714     
   4.80800665167126        1.92673741341699       0.123777040548026     
   2.52008956489680        2.04393179458386        6.38563953369431     
   2.58074123663424       0.223073404600423       0.644064983667598     
  0.813891097193880        2.59533447505666       0.393997153012237     
   6.55651768513782        6.73845860649530        6.46638457005315     
   6.65481078096584        4.17110246460375        7.93166128998039     
   4.89109056746411        6.48745331339573       0.790710999708202     
   3.28903626451934        6.73958553045000        6.27394026292819     
   3.24703894767888        4.28569957352345        7.84380445243268     
  0.845786508855342        5.95543991371592        7.40467263420193     
   6.58545266139727        2.91264651194842        2.31084608332834     
   6.52733590050113       0.429069871926029        4.15299648446627     
   4.74581849240006        2.44119013025709        4.52674933683730     
   2.99231286724011        2.54634964099049        2.17539377901408     
   2.98121280149729       0.268416422169316        3.91734189039939     
  0.729708682014032        2.22020275314522        3.95301577680367     
   7.12327334429551        5.82612400624169        2.35416339011741     
   7.07168052286145        4.29515075307411        4.82276368561264     
   4.68865185338641        6.02859089102938        3.92004794102829     
   2.56826823898823        5.87509725795726        2.13112735402482     
   2.53642279573273        4.26094916343589        4.44177154467338     
  0.867303766569666        6.45590354084408        4.43299751415788     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.632228404691     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.56336402013477       0.160846436690667      -0.222871258117519     
  0.108472467300544      -0.764670846808277      -0.242221029634041     
  -1.00827435739543       0.514513156542790       0.365216057571314     
  0.172101582441886      -0.767260974105186       0.439098603755108     
  0.623529759894504       0.772999211081021       0.940206584963034     
 -4.862323958360288E-002  -1.41027756845398       0.355005675424081     
 -0.616072044688312       0.759899907239173      -0.179861911390332     
  0.629084963499351        1.36515635806369      -0.560942395564078     
  0.231739747641722      -0.559490163120726      -3.244657491906308E-002
  0.325233844750357       0.334279817567445       8.860715591677980E-002
  0.933945853098395      -0.556351133087079       3.706349022798094E-002
 -0.407801454293180       -1.12747248853699      -0.169357824443750     
 -0.698937310719332      -0.184194348813630       0.511449132123965     
 -0.347181819778415      -0.365406751770962      -0.251986318414766     
  0.159860772772617       0.220341014083437       -1.62779346893398     
   1.23496201142656       4.188849490562966E-003 -0.661008696541630     
 -0.137271832604069       0.636854154631185       0.511305086724672     
  0.138685150780486       4.656470022097998E-002 -0.162795990154771     
  0.429942192818684       0.189612044445062       2.788601519030177E-002
 -0.259344835149894      -0.399136185204619      -0.436950599583155     
 -0.510612372886228       0.419375987692333      -2.409348514487349E-002
  0.259093682369136      -0.311912174142368       0.365780489798188     
 -8.585863640595230E-002 -0.692919494349951      -0.297492973853480     
 -0.656182903564891       0.715829468304998      -0.412319496628914     
  4.109581113509136E-002  0.310723586157105      -0.545552398790849     
  1.220844128143345E-002 -0.493903184121124      -4.357624643083138E-002
  9.439962914760161E-002  0.615637815145693       0.332898183082302     
  0.117181081306805       0.218782280418836        1.50311423829993     
  0.315990487152378       -1.03628298373399       0.167205630934750     
  0.201377707007917       2.690384444823312E-002 -0.605650563885981     
  0.938208020864757       0.552485858741169       0.306743916595397     
  7.213885847631807E-002 -0.159347090938178      -9.959509561128708E-002
 -0.361327621098995       0.937362977153921       0.106891871776698     
  0.616742387328900      -0.623172973038567       6.844843590308260E-002
  6.926982611910557E-003  0.566876337184646      -0.458387177721219     
 -0.487285222571167      -1.506144596855515E-002 -0.304803383928838     
  0.503760275845785      -0.339854741911622        1.03218572059700     
 -0.745716046964278       1.120226102969555E-002 -0.353563887872263     
 -3.642638958036301E-002 -0.132052135762126       0.476260265508178     
 -0.196611341939984       0.539900515265845       6.480803694988833E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.9410986366240       -13.0506150951635       -35.2117959582654     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.5226564411430        5.64371717581318       -11.3032516287619     
**************************************************
     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
--------------------------------------------------
  2.878831214276779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10160089629169       0.162614870106874       0.162430534475129     
  5.090385325817858E-002   7.94781492767718      -0.149631313580613     
 -4.189262262151382E-002 -4.562828138312160E-002   8.06347117296330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.04905687159178       0.481929684152939        6.23401434179663     
  0.850485555986418       0.141019663953091        6.53178256831536     
   4.97289960477667        4.40579530644420        6.13137288347569     
   4.77362423317769       0.629115942098348        2.24400921339200     
  0.712292606109815        3.89732609780430        6.23711182279264     
  0.918710283320076       0.452354040997200        2.33922344905787     
   4.81742971472583        4.44685708425420        2.16620699683101     
  0.710150856983840        4.09497212342476        2.42158231679944     
   6.87379345706208        2.40645384442785       0.367369567701968     
   2.82278498358827        2.32990963744028       0.191509433454896     
   6.86126325306141        6.39069194876484       0.379301122063644     
   2.94051390192180        6.30054227637424       0.178806320500110     
   6.83648465048292        2.34859461275368        4.35770070120800     
   2.80272004435902        2.30788062684519        4.31503443646276     
   6.89092481244824        6.38030027675128        4.46165886220998     
   2.75687875835569        6.27039129367275        4.22815660337107     
   7.15834798914996        1.84060018776553        6.38873762596020     
   7.15338255189379       0.539079104084723       0.941646579182425     
   4.75730742638285        1.91731116434398       0.141036497297503     
   2.48804803582267        1.99975825887702        6.37869722938947     
   2.57848107116672       0.234520554843012       0.612512876300110     
  0.818559250401937        2.57681460059671       0.378933023991595     
   6.54657436540334        6.74034255338947        6.47061989504029     
   6.71158395760388        4.16108945112381        7.92452210932307     
   4.88950632962439        6.51173576117017       0.781746889558932     
   3.29136705547664        6.71513353775156        6.22535013457946     
   3.24114524873528        4.27271126867722        7.87578138568593     
  0.869338550665865        5.91714535639185        7.40866526524568     
   6.61440214350667        2.85342885453079        2.33430974811907     
   6.55371213057844       0.443585036022828        4.13657236763913     
   4.74331429574518        2.41917696506284        4.52731222988440     
   2.98360090941569        2.60353375345837        2.17731799583059     
   2.97731838259112       0.280234772429925        3.92486058953607     
  0.758966435855537        2.19024307012864        3.95128100468210     
   7.15037395903822        5.86920299601104        2.33662947114238     
   7.09384214929064        4.29577517345972        4.79509098477844     
   4.66753387867902        5.99164823633941        3.94830940259689     
   2.57087966974111        5.91197171359074        2.11481991901064     
   2.50142729762464        4.26787684336499        4.42831848066507     
  0.891794044531598        6.48745291915281        4.39510672593959     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.698195416604     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.77889802322188       6.432649942830747E-002 -7.829683685670277E-002
  0.335102603582612       -1.13271267643757      -0.173622941646233     
  -1.05560531808564       0.671582353742811       0.375298477301051     
  0.293801685249736      -0.591085401998652       0.313987242963262     
  0.697427516870448       0.747743572596004       0.876916177761392     
 -0.224028167812077       -1.38268474570023       0.302392826813421     
 -0.515867946134927       0.657542328307123      -0.169438708045062     
  0.658559635464267        1.13074679899672      -0.491604210746834     
  0.246013347822230      -0.722457575361062       0.100540063244886     
  4.920142439253580E-002  0.470753124574559       0.684269259289335     
  0.874827132291293      -0.352130818565270      -2.481890309821876E-002
 -0.392043868068512       -1.09344517429554      -0.627757887009861     
 -0.268642842842486      -0.134624436903973       4.066748188510200E-002
 -0.244601972418977      -0.259730710213903      -0.293108507490645     
  0.335588827495412       2.608258345602039E-002  -1.55849746521540     
   1.02847749408569      -6.243861676627719E-002 -0.439860853012263     
 -0.357078720140253       0.710646645348121       0.439753463329680     
  0.166759260906845      -0.268809082387080      -0.348661526555862     
  0.622535980502433       0.219102296053242      -0.171587865716768     
 -8.270984292930759E-002 -0.168058800155857      -0.469684327960096     
 -0.574435239590215       0.474749692448264       8.655154891774110E-002
  0.672438877193396      -0.265185920276963       0.374820814789280     
  2.685273873208555E-002 -0.723454340380944      -0.256468136903284     
 -0.996776222532088       0.856255173618652      -0.386701742771572     
  9.791723707944119E-002  2.390156576287998E-002 -0.453454816810847     
 -2.759303047291888E-003 -0.474983430346853       5.138471997147341E-002
  0.257288694250430       0.475185455056033       0.143603198002274     
 -2.909139349098394E-003  0.593641521850356        1.41015468581454     
 -7.923626993154603E-003 -0.423728682114365       0.138537780893247     
  3.999595054286837E-002 -7.147277443236562E-002 -0.439396530630440     
  0.578336668035766       0.711901701057465       0.432634604999323     
  0.155748047968424      -0.401619247314475      -0.299702941588695     
 -0.200871897307677       0.691663553222053       2.260508223832088E-002
  0.507532515955883      -0.414556125118790       0.109444916337823     
 -9.792708021769357E-002  0.372161754379431      -0.418560997312616     
 -0.591919753522651      -0.101405691811137      -0.173195980516269     
  0.813401036887271      -0.346352330680962       0.730038896440192     
 -0.691796452376608      -4.629769933539064E-002  4.426097132247270E-002
  6.466462407195953E-002 -4.984009813085524E-002  0.472407349455199     
 -0.437234381416058       0.575080110341283       0.138910926523117     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.9842927051464       -17.3938398900919       -39.7615205888000     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.2395757287317        7.04724411123938       -14.1717508656106     
**************************************************
     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
--------------------------------------------------
  2.878831214276779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10318784621997       0.156682332640926       0.171455193417645     
  5.096875951746920E-002   7.94846315723430      -0.161418408863057     
 -4.190768366176647E-002 -4.564468545000262E-002   8.06637011450418     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.05664640027789       0.478526672878337        6.23611717582832     
  0.830156397758257       0.158456310418758        6.53117292021040     
   4.98583117747091        4.40309869816010        6.12718067512913     
   4.76869036510000       0.623914153782633        2.25742281805307     
  0.709495063887870        3.90150829780783        6.24360473713692     
  0.912866980586849       0.447990699194548        2.34830655885518     
   4.81040197664346        4.43548004424595        2.16095182083490     
  0.708402168381526        4.10172806298286        2.41762808562416     
   6.88065384141795        2.40194703736536       0.378913636189612     
   2.82750195609159        2.31622436463506       0.164220414635041     
   6.87764949998405        6.37544110948889       0.382602462054954     
   2.93184560694534        6.29774536330824       0.187407137727061     
   6.82858684558546        2.34006602372045        4.39712148301535     
   2.78875529570440        2.30350420933683        4.31219677902527     
   6.89643175668091        6.40422925080845        4.44189028748795     
   2.77106673927149        6.27937825764484        4.21057864534574     
   7.16156413496209        1.83550223916869        6.39711286772261     
   7.13564968385599       0.556408035739195       0.961685203900768     
   4.71456402702508        1.91389369077973       0.156256601231065     
   2.45230225369452        1.95426318128031        6.36266482681949     
   2.56698380396350       0.250514861000747       0.584697555410548     
  0.830183156180260        2.55325405572801       0.370488417912872     
   6.53764866072453        6.72780607533399        6.46676582712505     
   6.75654763423344        4.16583556578626        7.91067813397277     
   4.88883306025418        6.53768619144509       0.766471543397746     
   3.29275439256184        6.68303815897553        6.18294272769513     
   3.23824347975193        4.26481512505050        7.91079324886619     
  0.890904197135572        5.88629131715807        7.43155886941514     
   6.64161145011163        2.78594937882705        2.35807134118099     
   6.58060072725115       0.451129160495709        4.11768996794531     
   4.75131376437472        2.40358198760322        4.53353491650188     
   2.97677683556575        2.64982363715978        2.17497400168429     
   2.97540718960506       0.300227146070748        3.93242548383526     
  0.795526153679048        2.15447615815659        3.94774908289943     
   7.17419272948747        5.91846673831278        2.31385893536618     
   7.10421614835732        4.30220068598589        4.76532888649005     
   4.65745074859656        5.95074427424601        3.98310759997940     
   2.55854250675238        5.94665256149693        2.09780874930439     
   2.47056609682098        4.27195585441508        4.42228663935374     
  0.907032362851091        6.52564312319733        4.36046463616719     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.703515606096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.93712890512864      -0.121589679015661       6.917245395740161E-002
  0.535470981912672       -1.44975424765801      -0.110432511187665     
  -1.07364692876682       0.873877665257842       0.344853901311151     
  0.412011276570674      -0.464790943582369       0.188783685612668     
  0.728313608344553       0.743304761386673       0.753326801871194     
 -0.375854581721416       -1.42087005765440       0.210229764965358     
 -0.459609730493733       0.579763389109584      -0.156340095758981     
  0.674961378064322       0.931992907720393      -0.421954433115382     
  0.255930527860704      -0.703022853400521       0.188505868145945     
 -0.314569019026388       0.546080801147059        1.10983844190993     
  0.736802093739936      -0.112329013172613      -0.207458520943479     
 -0.370659680608251      -0.907783030035398      -0.972199083679260     
  0.173847720158663      -2.819554589398527E-002 -0.494817141047974     
 -3.655580844515920E-002 -0.142176507364168      -0.321674979502361     
  0.450936984445552      -0.200097551053513       -1.43006399864707     
  0.625266748152975      -9.021371042252915E-002 -0.172174290991018     
 -0.517378055452827       0.742965419497021       0.415639205448586     
  0.162086671054698      -0.533962215233756      -0.565871725653054     
  0.951646447868609       0.234304223006868      -0.360033101063589     
  0.143260056657090       0.119416836042077      -0.376877932914813     
 -0.529541764753489       0.411877778550000       0.133356494259396     
  0.798066057163192      -0.143976841522464       0.331789454185952     
  0.123712767975426      -0.650095682133602      -0.239554812615006     
  -1.21906262581229       0.714674154674353      -0.217528971273834     
  9.303083263322889E-002 -0.237126722464554      -0.326114065718574     
  2.677551704481990E-002 -0.360692542892677       0.232484748906762     
  0.358775804451574       0.275351037093792      -2.844475272359594E-002
 -9.924916574490662E-002  0.837610797335874        1.27670834792096     
 -0.256732417281401       0.175333545946386       2.357286409993385E-002
 -0.134928613446161      -0.186570801830228      -0.207672843869068     
  0.237083946224062       0.805681584053143       0.512660607126907     
  0.249813426207025      -0.531919148081733      -0.333423460823761     
  1.607413376767623E-002  0.453469992790218      -6.900543025712536E-002
  0.135300045490197      -0.113816775570696       0.212138111690465     
 -0.132445387767988       0.116172752795913      -0.252338389071403     
 -0.538282327759799      -0.196587960011432      -2.785094983349503E-002
   1.05600720308199      -0.334030728637108       0.348426426350477     
 -0.548863206568836      -0.129088165356631       0.335977123151655     
  0.117618822396245      -7.157930854642115E-002  0.416631882468014     
 -0.526734406848771       0.540982280648354       0.201043443063297     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.4511198122303       -21.5107110567221       -41.4345750404980     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.8614042437159        8.90040092335522       -16.8136575852194     
**************************************************
     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
--------------------------------------------------
  2.878831214276779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10356955479269       0.150841431259190       0.177757652818204     
  5.103407614715442E-002   7.94815428658498      -0.174455080405111     
 -4.191084931894478E-002 -4.564813339589228E-002   8.06697943862389     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.06024852129545       0.473306637950501        6.23525415064319     
  0.810360135968221       0.172834667326526        6.52728569539342     
   4.99526725891768        4.40119740265269        6.12032966296882     
   4.76284446417637       0.618009768980667        2.26818255277976     
  0.708510608910980        3.90686717151410        6.24775879457615     
  0.907869768749517       0.441222111375269        2.35615441322853     
   4.80217426249933        4.42424648517500        2.15297197356233     
  0.706733003805901        4.10859584912079        2.41144302511981     
   6.88545226105198        2.39635004087836       0.389045176575188     
   2.83202389081940        2.30495310805341       0.140498533177974     
   6.89832780527653        6.35926711428257       0.380405460958601     
   2.92030702611818        6.29019250663010       0.188791683938494     
   6.81949547267757        2.33067148169008        4.43156107027293     
   2.77408010279278        2.29981460940466        4.30581001266485     
   6.90558054870910        6.42694865288916        4.41027714994146     
   2.78726415804191        6.28812881239734        4.19033871567186     
   7.15543915753226        1.83893113617339        6.40941238844086     
   7.11826346043712       0.564422521384645       0.972861900464719     
   4.68685843667032        1.91432376423874       0.169027629409854     
   2.41620160379139        1.91209263625489        6.33595138584626     
   2.54538410881394       0.272402397088748       0.562130094390821     
  0.848832984287061        2.52470838183701       0.368747271123437     
   6.52978326937360        6.70577679005784        6.44979741225802     
   6.78332314147132        4.18023870551036        7.89392074368768     
   4.89082465947312        6.56185007046236       0.744355862561834     
   3.29412345079524        6.64718799328648        6.14637044031090     
   3.24183694553541        4.26147350903329        7.94172961866776     
  0.908067941027176        5.87213992330387        7.47137671548391     
   6.66526187397774        2.71970435116537        2.37897360812826     
   6.60528935265947       0.449619607814259        4.09357636963366     
   4.76236505996938        2.39852857601142        4.53995596423596     
   2.97555526137839        2.68610759793708        2.16796721907462     
   2.97589853140597       0.325300055665302        3.93701902811929     
  0.831006607371298        2.11768772737580        3.94621988589745     
   7.19735986121712        5.96921063566511        2.28151385437457     
   7.10251099706009        4.31083201767399        4.72840908374329     
   4.66222643447951        5.90471534534421        4.01473238998175     
   2.53651354874589        5.97955403350355        2.08689220267752     
   2.44196507791752        4.27083260759839        4.41970332073513     
  0.910133216255942        6.56876854611994        4.32472341800345     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.646760509371     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.03966291412722      -0.325664167398380       0.241753934562803     
  0.690993546800594       -1.65697494646200      -3.433727149229111E-002
  -1.06868350343271        1.07803257983575       0.309505811116955     
  0.529526029165492      -0.357615120225031       2.024102099698247E-002
  0.707165035596451       0.756818871995180       0.629491433608559     
 -0.513608099634876       -1.49058704081163       6.951275625433827E-002
 -0.441288776320900       0.498977544266414      -0.162008534820815     
  0.701540066379667       0.755950906705433      -0.349266051587952     
  0.274221644641768      -0.604439991768536       0.254025877904865     
 -0.650934278795774       0.563170522725976        1.36437656493954     
  0.529352437457280       0.148142346689180      -0.481027085091338     
 -0.303635467623232      -0.601736187628850       -1.17213596835377     
  0.518306286023141       8.960015339607388E-002  -1.02096608248017     
  0.267264995859566      -1.704346520752110E-002 -0.306417475610076     
  0.483686834440270      -0.447467669655452       -1.26393118632902     
  0.171920727807642      -0.133787645831434       6.041237002783078E-002
 -0.594367664346153       0.734795780402201       0.378726641242746     
  0.165064770590858      -0.723582793989090      -0.775248405023056     
   1.28328620265039       0.195420949807260      -0.526368885128306     
  0.380422417260126       0.433952015752037      -0.164283319130329     
 -0.389348962048731       0.157639414408553       0.137710434138793     
  0.643743220589767       6.345750158650561E-002  0.238629557290127     
  0.209980334816623      -0.515568013355901      -0.175554548594976     
  -1.27908190348527       0.444787122785786      -4.715364007831479E-003
  2.788673489097462E-002 -0.439289408951415      -0.197200258519716     
  4.486476918712658E-002 -0.214459628908673       0.412229652103808     
  0.380596829626158       0.155195685444653      -0.188720423926049     
 -0.187459835364668       0.873157881983730        1.07132139282197     
 -0.401515013163739       0.673884737377430      -0.115517733743547     
 -0.315398569214094      -0.184844468298733       6.300427318963732E-002
 -6.900404815836528E-002  0.804014372981020       0.548626680077796     
  0.311825721573986      -0.589544180309523      -0.265472070653565     
  0.244084314065799       0.213906994330341      -0.139668500758445     
 -0.320062827500476       0.214226957002885       0.301096071644927     
 -0.109386742338226      -0.145505443461045      -6.076375543013251E-003
 -0.340553371371217      -0.301320323051895       0.141588339574540     
   1.10339993618084      -0.250111039999325      -2.013964156617106E-002
 -0.355465304523350      -0.205780570238115       0.508119998588450     
  0.115684170759300      -0.106105860682062       0.347462010936564     
 -0.411076712871469       0.431498252379706       0.270724588284352     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.0861645789503       -23.7107650506816       -41.0986428534393     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.4866340378072        11.0081559213028       -18.8298663082237     
**************************************************
     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
--------------------------------------------------
  2.878831214276779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97148279927982      -2.270983130056081E-002  9.125277405593450E-002
  5.064478198507782E-002   8.00722604749970      -2.679116648547089E-002
 -4.210651232081087E-002 -4.586124410534828E-002   8.10464055622020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.66424965012725       0.608620036640371        6.10911969390167     
  0.558026937423013       0.220819616781670        6.36347541019841     
   4.74775831424848        4.50835196774101        6.33419559243172     
   4.84963967727772       0.401913180997610        2.11847323362223     
  0.815440722545549        4.03637566095387        6.46293398640373     
  0.683556613224400       0.329859695730097        2.41499079778423     
   4.72665186346717        4.47029051990379        2.16645159667566     
  0.719222976316484        4.17564627214534        2.43093912622942     
   6.77290267734578        2.36835426431473       0.319952961993883     
   2.72638640073707        2.30935187720906       0.212932097904411     
   6.72834876487098        6.42283975803861       0.211698851854173     
   2.72808348776535        6.38027619020859       0.217514463298635     
   6.66619483878199        2.45129985997318        4.32864353729678     
   2.74961889456196        2.36654310605065        4.20448185553338     
   6.66518119881556        6.30326357818759        4.27656815558633     
   2.82437697264569        6.37371641512405        4.17273176424978     
   6.90632347494913        2.16632320486770        6.22725906130766     
   7.02994571526347       0.269804640064000       0.549431112771729     
   4.78161557982845        2.08006422619623       8.691653548518002E-002
   2.38474091579108        1.96111418015568        6.28661270372993     
   2.66244438626160       0.433180840731274       0.587527050806121     
  0.744040374186579        2.43940757967655       0.411451611593517     
   6.31846639828196        6.83443297904653        6.22601765033271     
   6.54562858463210        4.38827359680911        8.02120232034778     
   4.76545448804972        6.52314151873517       0.661363837397482     
   3.37494460845696        6.63770776102693        6.13994832219862     
   2.84399060825313        4.31499731019437        7.96353925794251     
  0.718474826045208        6.23467890600943        7.47636955932814     
   6.52215737749691        2.79383949060153        2.27523830824437     
   6.53231154564291       0.456667431326946        3.90718257319519     
   4.71393036084233        2.58492264534882        4.69420085753976     
   2.82908889656110        2.86385244790030        2.14879577749278     
   3.17551862893938       0.228209971614361        3.91479263012679     
  0.757337314187967        2.23011501732339        3.91663326080681     
   7.20146075995586        6.13235914820652        2.33055111202353     
   7.06054367039037        4.37139493399236        4.50192364339257     
   4.75090427195570        6.07229684233086        4.00974793773770     
   2.52599127848644        6.10011710355218        2.13099715251710     
   2.52608894893818        4.38581211647756        4.59463047141216     
  0.862761372165195        6.81880503613443        4.30882515838797     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.038862102803     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.215707302022683      -0.946734911598807       0.245349191492476     
  0.314060151967584      -3.921545423421791E-002 -0.428053205224818     
 -0.388527104653251       0.739849221405095      -0.471521540251020     
 -0.721092139975048       2.419675157798988E-002 -9.499341477555935E-002
 -0.186325998111069       0.622607144000357      -0.732116442613492     
  0.483326789744221      -0.883085390303878      -0.318770426127068     
 -0.368740055697780       0.165085787111687      -0.367906287628423     
  0.371227468786265       0.926312227452124      -7.526549965813398E-002
 -0.642493356783693      -0.107773743484642      -0.764162193855846     
  0.435851163399310       0.334873028549191       0.166511092355137     
  0.810250986716986       -1.00360630447891      -0.326748566130084     
  0.183796443326068       0.558242727940285       -1.03715412422510     
  0.709222490643608      -0.558487329790272      -0.747513897209470     
 -3.478884535115991E-004 -1.488418101323939E-002  0.308717715667525     
   1.56192384008539        1.34666989829259      -1.451786864560235E-002
 -0.412548217717208      -0.221456427365639       0.799930782525580     
  0.358662335176196      -0.348688376243164       0.913126202362336     
 -0.219376505474869       0.683088195762029       0.280001327025957     
  1.881392046765601E-002  0.224823448739608      -8.222732730612674E-003
  7.244989444848565E-002  0.117763285437907       0.391386208385219     
 -0.511219504175329      -0.513600592607256       9.524729367863814E-002
 -0.141785648686908       0.711104101327031      -6.049639786876042E-002
  0.313166855341392      -0.595507084807002      -0.518732794484375     
 -0.253983373521799       0.308775255509422      -5.488463006966463E-003
  0.839192786425350      -0.494898803078949       3.624745675422075E-002
 -0.880607027615040      -0.308513227373915       0.593016721032165     
  0.340734030582942      -0.455002683396273      -0.354843468335439     
 -3.260247888775119E-002 -0.358084292349763       0.920923257091057     
 -0.313258098606397      -0.234160813096305       0.662601104922473     
 -0.344126849998316       0.183980415999447       0.125325293008519     
 -0.330466658791727       0.513100386926730      -0.485902425972755     
  0.847718435553541      -0.394677647792360       0.344306884449003     
 -0.198730379034849        1.31262987923467      -0.345596485217932     
 -8.160738322849830E-002 -0.203863006379752       5.819755550484910E-002
 -0.655124073887818      -0.106087493369614      -2.486200659296328E-002
 -8.805549244808222E-002 -0.306502761111576       0.652511580504048     
  1.517194279313547E-002 -0.903823578179556      -0.979249781020623     
 -0.453843425957341      -0.480458902580112        1.17204006787392     
 -0.272147489054014       0.566547660969244      -0.150567043639816     
  5.310838039874442E-002  6.466717339570047E-002  0.567967223209700     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.1123358934044       -31.1618764821059       -41.1286604636764     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.22269398809140       -7.19632427665941       -2.38284488963002     
**************************************************
     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
--------------------------------------------------
  2.878831214276779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96919332024920      -1.842430154457873E-002  0.100184457484380     
  5.052720051355656E-002   7.99520851627785      -1.869385194297275E-002
 -4.212857620486770E-002 -4.588527547524392E-002   8.10888740165272     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.65430711992213       0.603712269571409        6.11922632238233     
  0.545741768597961       0.222042042532862        6.36747749659095     
   4.73722120248668        4.52332745179560        6.34094860529355     
   4.84371906362842       0.413403356837760        2.12583459399507     
  0.827539819035681        4.03240887619388        6.47227516557102     
  0.691981153102424       0.320157135055740        2.41534088491890     
   4.73785460430045        4.46026810771664        2.17199629228555     
  0.717185646094714        4.17048056999956        2.45230712556137     
   6.77679149229965        2.39036237695222       0.325031990990416     
   2.74093778392096        2.32462246581292       0.191581744690420     
   6.73462101409615        6.42110062888851       0.226101536259117     
   2.71608016026369        6.35761499517064       0.247922878710124     
   6.66750605114356        2.44230166218589        4.34468948805576     
   2.74785962126482        2.35597553597028        4.22249600537699     
   6.66170230405544        6.29596694094764        4.30455329196710     
   2.82890038472927        6.35213000472755        4.18723540724749     
   6.91240883473888        2.16540969314290        6.20776398250016     
   7.00832718664053       0.290338432012558       0.537583356337433     
   4.76392034235613        2.05868599975203       9.559063575055646E-002
   2.40978910791226        1.91934104432743        6.30557017272706     
   2.65244319687084       0.484148826098691       0.634526837906970     
  0.784793277245975        2.41270367674854       0.406470489115174     
   6.30544000835521        6.83554463785667        6.25351588118087     
   6.54438903075441        4.37667111055139        8.02879413080769     
   4.72474410451775        6.48114094445385       0.653873409598748     
   3.35426112467555        6.67816077113805        6.15287106081393     
   2.82424943258790        4.31255564748303        7.94372737063535     
  0.706760123054990        6.25929594161584        7.46506233342425     
   6.52299895061765        2.78800544925606        2.29213328058211     
   6.52181347575919       0.482507407690355        3.90828655961942     
   4.72755594554422        2.59454069441873        4.69757074385828     
   2.83650307898467        2.87424160895645        2.16077671357859     
   3.20285499698956       0.261576739220125        3.91737513121924     
  0.757794521763405        2.24734910617410        3.89545132035351     
   7.14282829837544        6.12083984598522        2.30808649953020     
   7.03824168536979        4.35996090546609        4.55098070343310     
   4.73946897513376        6.06733581721448        4.08511230750465     
   2.51499757234099        6.07324576166467        2.14917565095415     
   2.58809469888356        4.37344348606178        4.61127179972654     
  0.831869469789952        6.82348689770870        4.30080081743473     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.876239676138     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.141939776527541      -0.859471573938486       0.199228032027460     
  0.393008510116525       0.131888914799930      -0.494786840057521     
 -0.279406616293783       0.813216817989598      -0.539456998455687     
 -0.675797597268345       2.054932564604140E-002 -0.229882056918988     
 -0.318249842437675       0.639235220095602      -0.700135014426527     
  0.394164403080947      -0.656306623975106      -0.460125701125770     
 -0.380020923957932       0.204023661957982      -0.164092657553537     
  0.372388991248938       0.867222691883627      -0.244256275666270     
 -0.543213098865460      -0.348171077540608      -0.734012959590653     
  0.323326783214733       8.431721552799987E-002  0.736233882974270     
  0.472422509960558      -0.940211531294537      -0.319502875261962     
  0.227680795842745       0.938605875109066       -1.27328688414252     
  0.555325349981008      -0.399445169538341      -0.869599675709835     
  0.320440161153561      -6.035860656230374E-003  0.142174442457083     
   1.30683539084783        1.35055789453138      -9.660269975267720E-002
 -0.491036407736831       0.261285423717170       0.864099344917464     
  0.398641133267889      -0.332258343458828       0.993092681818303     
 -0.158351001717529       0.614637624898008       0.348920077613826     
 -0.125449361563304       0.448280838528745      -2.883548213887707E-002
 -4.998676848927989E-002  0.388778911794137       0.355919941730499     
 -0.426612680149962      -0.840304139382945       0.128125890809242     
 -0.277185832151576       0.936867519095470      -0.173382361060566     
  0.398442031723142      -0.667340158599786      -0.252639304947211     
 -0.125821750027775       0.331364082928869       4.328089049809528E-003
  0.870642486535674      -0.365581709049787       9.056802613655378E-002
  -1.00565084958870      -0.547618894915564       0.659600645495203     
  0.335781164003732      -0.744953221587334      -0.390341953341581     
  0.241863393135653      -0.740370990089806        1.12652123320768     
 -0.320208814454306      -9.463356981339874E-002  0.845900196905646     
 -0.294768864661466       0.200169888580178       0.133063478512771     
 -1.859604581433618E-002  0.462868446055540      -0.508827914702325     
  0.842152407219240      -0.282318902549575       7.421095203563021E-003
 -0.445850124536607       0.968348117470755      -0.366514174672478     
 -0.401339793863231      -0.281768248786642       0.244837970223741     
 -0.491812471472161      -0.117248075001987      -3.312338524953877E-002
  7.339716053623356E-002 -0.423148027501905       0.476380746047053     
  0.412565437992554      -0.975239645040679       -1.21718107062410     
 -0.482645355892808      -0.405140969025802        1.23760657101423     
 -0.592453522889597       0.489786016063899      -2.713837271813941E-002
  0.114436534118861      -0.148730669616092       0.537250507103166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.0392345957914       -22.2248189460001       -37.8951487992745     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.38009533546551       -9.85686383508721       -4.57389018173687     
**************************************************
     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
--------------------------------------------------
  2.914991837838893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96470049317545      -1.277266049849902E-002  0.110438128578032     
  5.039904216422006E-002   7.98209824412323      -9.882483051501266E-003
 -4.213835665618255E-002 -4.589592807124290E-002   8.11076993805669     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.64266297163326       0.598696810717120        6.12930896400451     
  0.533792128087163       0.222938471869473        6.36969653649707     
   4.72510922902191        4.53964949695127        6.34575224862140     
   4.83493189836890       0.424493674063234        2.13377646335941     
  0.839077789017687        4.02885033291044        6.47858539494343     
  0.700220374433482       0.309061998900824        2.41527520005623     
   4.74774899818631        4.45134856584699        2.17849621642917     
  0.715385843999636        4.16539442887262        2.47308427592642     
   6.77614705441088        2.41158016872407       0.327399717631732     
   2.75534728885916        2.33964378143306       0.173122799638005     
   6.74040118101135        6.41410709086656       0.242936827040193     
   2.70543421460664        6.33833623563432       0.274390198271147     
   6.66823110783177        2.43285467519221        4.35620252442486     
   2.74639745998066        2.34557049318152        4.24069823605658     
   6.66012224532461        6.29548285756721        4.33185737584876     
   2.83176828186290        6.32925993169166        4.20546568191777     
   6.92290396293905        2.15790027240999        6.20534632128549     
   6.98076647274721       0.319763308911562       0.529815056804744     
   4.74732561251672        2.04484864061188       0.104551898617921     
   2.43030762297444        1.88293533658033        6.32472052359337     
   2.63387744352785       0.519542517050587       0.683308493580999     
  0.818145338381131        2.39775490615988       0.400415001331050     
   6.29720869266142        6.83043947970373        6.27863669058277     
   6.53815942394311        4.37182769526914        8.03365557447422     
   4.69044089956706        6.43380610405839       0.648403814129121     
   3.32167345541048        6.71019142507923        6.17734401578866     
   2.80815573010712        4.30320007746535        7.91644497693794     
  0.701362564249215        6.27066899618198        7.46927627897226     
   6.51899247175072        2.78278677876008        2.32027331212150     
   6.50623222044460       0.507427249016898        3.90952184893864     
   4.73373186280644        2.60899450805998        4.69285643601624     
   2.85347636440946        2.87999340478323        2.17558211115014     
   3.22643864585514       0.312139381518380        3.91446733296068     
  0.760491860789587        2.25647253178151        3.88029015475902     
   7.07669221448361        6.10678777421596        2.28357731079015     
   7.01485138819265        4.34594698048981        4.60266828622452     
   4.73053724120975        6.04834904371948        4.14251170183851     
   2.49368756609523        6.04202675444366        2.18286338422806     
   2.64009317215420        4.36578041242559        4.62822212230515     
  0.804310252748000        6.82846387612446        4.29966690804697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.819232475784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.521455159970290E-002 -0.670854386312159       0.122476204820979     
  0.472924753090437       0.284400223491089      -0.527309017614851     
 -9.752017967031046E-002  0.779561947123950      -0.616827063725508     
 -0.626700925082692       5.863442002703551E-002 -0.369202434432687     
 -0.510860369274709       0.609384043850118      -0.688049802575366     
  0.337127510552261      -0.422712923362566      -0.574829379075482     
 -0.393649870566020       0.174304180637701       2.167294637528858E-002
  0.395143610898571       0.776169286466604      -0.384316505776200     
 -0.454942470791642      -0.529919027432798      -0.612753804057052     
  0.177128442311443      -0.261022404012117        1.24276838131560     
  0.175797460974453      -0.737783658025656      -0.330843588346773     
  0.243472580450920        1.12611393838842       -1.32953811275088     
  0.339442832669808      -0.185649485805403      -0.838691809185465     
  0.569551598152170       8.142965834913521E-002  8.862937654853662E-003
   1.07849102214503        1.17004075052533      -0.189098950937348     
 -0.550394286777197       0.673699456502812       0.873111959996146     
  0.375083989577354      -0.327141024960110        1.01168593179589     
 -8.863570911986653E-002  0.339312550875586       0.393415139119818     
 -0.136934245699609       0.594881509774554      -6.626742292317747E-002
 -0.145297289182667       0.596984968417283       0.248762731227236     
 -0.278250240597001       -1.06919982343677       8.585731198172609E-002
 -0.506559869232616        1.13217700237662      -0.227155707255584     
  0.416275875913692      -0.682613765930884       6.386007025431603E-002
 -1.590363863193447E-002  0.331827781703937       2.925173417424773E-002
  0.799356356823366      -0.201919622826648       0.126700494842250     
  -1.09010407774168      -0.749794332068796       0.559376175229971     
  0.335836388319857      -0.775525661882417      -0.326504898776683     
  0.433478676920907      -0.997867666864693        1.28743881055385     
 -0.263198174741015      -1.983451967234290E-002  0.697664887484847     
 -0.230187095373397       5.079592982876848E-002  0.183291676228236     
  0.116619176121103       0.358575501065796      -0.408118546675735     
  0.764822574394875      -0.153240226569205      -0.225237448561852     
 -0.617362482316972       0.516728509826966      -0.275504366424673     
 -0.458861442683981      -0.351147191676444       0.377001136930057     
 -0.281598656833719      -8.482982485205141E-002  3.250600957282135E-003
  0.241893764842291      -0.322028962377859       0.290040848189630     
  0.621198967494442      -0.846776753198484       -1.27142018220135     
 -0.444471317504965      -0.315633782420159        1.04537627530496     
 -0.899346811095437       0.286999122649606       7.700645135554952E-002
  0.182171566318730      -0.280345991147597       0.515768755189975     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9833909451764       -16.7096801683759       -35.7756685433829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.40832066725259       -11.9086950815779       -6.79853741689546     
**************************************************
     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
--------------------------------------------------
  2.914991837838893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95832793569243      -7.101118299473083E-003  0.120600454928928     
  5.026026321266399E-002   7.96698528180260      -1.460986019876910E-003
 -4.214061633509011E-002 -4.589838925076725E-002   8.11120487992905     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.62971355898990       0.592707216745772        6.13915969286441     
  0.523049678938538       0.224865955697486        6.37012661635113     
   4.71148051660864        4.55642018323175        6.34831240142081     
   4.82403610414175       0.435023540776265        2.14159387264684     
  0.849218650556416        4.02621845983178        6.48223448718422     
  0.707918653044540       0.297915245360755        2.41480805775882     
   4.75720542204203        4.44079638693597        2.18432565602140     
  0.712653160071104        4.16052884497561        2.49222253789909     
   6.77259432390701        2.42928361574149       0.327196884990840     
   2.77092681207379        2.35067665676214       0.161792473758880     
   6.74541697864036        6.40085204429608       0.259082660045564     
   2.69507783689947        6.32291397965204       0.294067629844098     
   6.66850847575182        2.42185245813723        4.36200545997248     
   2.74512177625955        2.33731177412409        4.25793538420555     
   6.66034830880787        6.29835487148238        4.35717677218806     
   2.83245596646080        6.30730532563036        4.22706419363828     
   6.93672605602717        2.14630657780557        6.21968451655079     
   6.94904257106484       0.354952436644876       0.525365272484104     
   4.73222189714597        2.04033191404463       0.111691416214495     
   2.44528399063126        1.85488484646719        6.33929670354389     
   2.60904878870115       0.535740261146727       0.728213149012088     
  0.838876659310306        2.40256625211590       0.388247340727670     
   6.29792314454060        6.81317917648846        6.30210123070200     
   6.53077789924258        4.36989110019876        8.03589427350470     
   4.66350377406397        6.38110350500558       0.639468993084995     
   3.27388563392241        6.73268266098628        6.20994883152196     
   2.79644026425978        4.28228203173556        7.88496003852400     
  0.707219430793332        6.26766685314534        7.49098160108264     
   6.51455984207267        2.77270828863157        2.35625780962809     
   6.48471693348277       0.530898292219054        3.91135900370616     
   4.73247138770369        2.62755543302564        4.68179753724145     
   2.87874366694269        2.88232729805848        2.18789304199922     
   3.24053549387516       0.373833652810822        3.90736105361161     
  0.764361867517514        2.25657222034253        3.87161965212412     
   7.00492020883832        6.09289676664538        2.25720672900021     
   6.99131557578066        4.32704337582024        4.65686833506127     
   4.72617539749085        6.01673037681525        4.17985988574160     
   2.46511059720216        6.00516598053641        2.22725962021139     
   2.67603351956824        4.35750064084659        4.64717792077126     
  0.779702447867936        6.82697772868552        4.30380717103565     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.891972059500     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.191507268351407      -0.496820988105612       3.358883922482694E-002
  0.574276816832110       0.325844374860480      -0.480755492621567     
  0.107176649489560       0.669192099911317      -0.664507318499310     
 -0.560585443261722       8.250848632238232E-002 -0.490217079973650     
 -0.707434790736851       0.566626127088196      -0.690255180839929     
  0.290042127180479      -0.251072093802267      -0.669985102241283     
 -0.431085082466529       0.163718974006190       0.196604929756346     
  0.447870498995586       0.730418199755725      -0.501540911814857     
 -0.390848360512157      -0.657327142950349      -0.487612217239529     
 -9.231149865556715E-002 -0.564390358527739        1.59450883200487     
 -9.617330926454744E-002 -0.468760560061544      -0.380877012583785     
  0.260544606249304        1.11847701926633       -1.23232551267728     
  0.120515201948887       6.182675415121642E-002 -0.555676296341038     
  0.787612851338016       0.289810543910540      -0.118346699219316     
  0.860357876532785       0.870418318742459      -0.287461895651168     
 -0.657985693771869       0.922963173166603       0.801087350598202     
  0.269109115765729      -0.322793588770047       0.810515299016679     
  4.852476957755322E-003  2.108542289646008E-002  0.424356443908610     
 -5.630699686130330E-002  0.645248349401436      -9.324252625613308E-002
 -0.195426423496287       0.692268458685649       0.145903808858523     
 -0.103368687258821       -1.11732139973873      -1.576086166573153E-003
 -0.650953333982943        1.21065943297448      -0.186426316055595     
  0.334429258321576      -0.601705650653430       0.342402822691394     
  6.426499506197236E-002  0.231972569853821       8.769029541807306E-002
  0.626339092887566      -4.840744226399451E-003  0.147154705975683     
  -1.00477721425063      -0.846920376654523       0.411083996919441     
  0.373795540913005      -0.599440584883297      -0.177911041580150     
  0.509250278808264       -1.05755776964065        1.37059606468157     
 -0.173763585469771       4.971373847062555E-002  0.379732165675015     
 -0.152616627866590      -0.210618047236960       0.243543440708561     
  0.159034080824486       0.206384461812552      -0.222245279478418     
  0.589886300575033      -7.321529810597434E-002 -0.350997075405471     
 -0.708133845840912       0.192754143028228      -0.142459050202666     
 -0.345891294233644      -0.398961663984356       0.490794430302269     
 -1.410008559688491E-002 -6.372522268771459E-002  0.143896716410625     
  0.411512651513361      -0.112228050184083       5.653222486219862E-002
  0.672920566318582      -0.560953321965761       -1.18681875562292     
 -0.358281795927452      -0.191423918821406       0.580528970462236     
  -1.18268073132204      -0.159012013259482       0.163264521625430     
  0.225897501673779      -0.329621993384846       0.483174746285520     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.8328959500272       -10.2036455880221       -33.2833247932747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.67483749658629       -13.3619744896897       -8.56682002290027     
**************************************************
     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
--------------------------------------------------
  2.914991837838893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92836096788013       4.630625228641982E-002  0.269145734024871     
  5.104467332733046E-002   8.10014402779597       9.296456854081855E-003
 -4.115777348476787E-002 -4.482790410827159E-002   7.92202777683052     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.48647079769745       0.725559641611879        6.06847209310013     
  0.546434200206262       0.389655300704230        6.45387274251049     
   4.92121530258049        4.89697413296959        6.26145690257411     
   4.75153747566773       0.788468168189086        2.35910122935573     
  0.739387515738671        4.33572226957806        6.36305965139933     
  0.826897002320188       0.573252754963957        2.38770895879314     
   4.67653756853393        4.54800771312799        2.19796998205145     
  0.910047195488454        4.42062899309759        2.52571345282874     
   6.76290668303880        2.47029827087598       0.458610033352372     
   2.80668978817503        2.53475083858828       0.280686068094200     
   6.76254247014740        6.52286344382267       0.541262033250869     
   2.81636427683672        6.66066476352514       0.504562106849645     
   6.65325296948628        2.69203492539069        4.41601961473275     
   2.77693544244381        2.68774745894536        4.36043534812025     
   6.81194669831293        6.66954763485054        4.51599414276680     
   2.84102192459335        6.58144621751386        4.39922615221793     
   7.19827108528120        2.36931180985463        6.57554800488536     
   7.05169565742163       0.532048664497699       0.803784490450514     
   4.79044736512114        2.22845431781545       0.253741798311966     
   2.47037573576630        2.07451434995115        6.19650928386283     
   2.46608180769023       0.523071227731829       0.619101630745624     
  0.991536759312682        2.82574985151523       0.479240155292184     
   6.29884938939844        6.96149636289383        6.39512035225596     
   6.58970863277356        4.57542690039436       0.276704766621190     
   5.01475605000909        6.73815109875534        1.18296317295601     
   3.30189168254282        6.78937415396945        6.49683114503106     
   2.98649654421391        4.53975216526406       0.294550861673390     
  0.665538835020231        6.24965592321883        7.62863548165745     
   6.31133351850628        2.82119691889795        2.54667605630157     
   6.45373325134939       0.571169037841997        4.10679195711908     
   4.85835403218722        2.79890585105679        4.71043857429708     
   3.05598982581277        2.84919175434393        2.43839386711492     
   3.26093647989475       0.459899287339521        4.05170462523903     
  0.714405134641927        2.51897852602516        3.76553089990893     
   7.07950763232107        6.44561649548165        2.49554793212856     
   7.07049480165238        4.68227765399750        4.82649362365597     
   4.63098313610637        5.99539559899433        4.17214501086573     
   2.46177958884365        6.33678980962434        2.26435340679931     
   2.38698121420063        4.71033430730282        4.72632057200601     
  0.885176396758371        7.09443376834343        4.54594512675306     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.317813446563     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.23890821504113      -0.905724181313050        1.06300748260961     
   1.12046029306170      -0.937360830105925      -0.111996241702323     
  -1.12346900906344      -0.180633229682767       0.405362619076440     
  0.952747086517887      -0.852975240905556      -0.892450476477755     
  0.526108880616005       0.177394648496312       0.822205927641476     
 -0.567558291408251       -1.25457363581730       0.170804652302293     
  0.689669336897621        1.21392607367664       8.477707660035402E-002
 -0.565879493279932        1.65587579772324       -1.56146677129947     
 -2.895506271703996E-002   1.38485196016751        1.64791736746690     
  0.729028547616343       0.218194827157262       0.642595860344543     
  0.792769866769222       0.993555743092343       0.788165442083711     
  0.433212560759580      -0.806625471285864       -2.10732289591997     
   1.91309938845321      -0.868725661078436       0.620852908292137     
  6.745770242768270E-003 -0.699031100869488      -6.666790875615400E-002
 -0.208674433272861       0.396133215327643       -1.66660229350573     
 -0.920100511112325       0.405654446506136      -0.244348522411466     
 -0.768713276781709      -0.110176150922614       -1.61814253181500     
  0.368919050427058       7.770023883432785E-002 -1.958123324783836E-002
  -1.12158994114813      -5.148882726458345E-002 -0.486714892509231     
 -0.228168704060814       0.532496911956726      -2.253009824669924E-002
  8.892369390470294E-002  4.431811757335642E-002  0.179381618375011     
  -1.59863246958954      -0.110901062720312       0.779400239006229     
 -1.271297052114743E-002 -4.567801942833803E-002  0.480683514986985     
 -0.619160786339967      -0.300355062919628      -0.257976668590045     
  -1.51081490634262       0.150732886007197       -1.21237797019112     
 -8.437037059848435E-002  0.306218543769195       0.144639681614912     
  0.816592474505728       0.450440548852232      -0.612257668938658     
 -4.702408770495511E-002  0.803221421024082       0.621423138733421     
  0.612807622323358      -5.807112290788338E-002  -1.83760814773090     
 -9.030988542856176E-002  1.418517482208705E-004  0.652150580877821     
  -1.55381704057539       0.569842768811163       0.718547122298313     
 -0.275038854974556      -0.340758683994600       0.152382968958545     
 -0.876196608504090      -2.332340874851666E-002  0.224836686780275     
 -0.134368434393996      -0.799624321238273       0.836897745313080     
   1.37430144240664      -0.681984968651224        1.05761517105868     
 -0.192632282384782      -3.207193187089008E-003 -4.747482614796147E-002
  0.701890218127665       0.319491924672146       4.328224806479904E-002
 -0.570112441380739      -3.451797432697994E-002   1.43284430286842     
  7.214209341489032E-002 -0.856162222338504      -0.642413107617315     
  0.646698731842122       0.189212124774391      -0.222922596328010     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.5984524424900       -7.12939099142996        26.3857790557906     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.58198516940894       -10.2993912804398       -13.8549773423994     
**************************************************
     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
--------------------------------------------------
  2.914991837838893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92600344999764       4.415665079713565E-002  0.263198394270657     
  5.106541822574212E-002   8.09272396650210      -3.795056489215798E-003
 -4.112720732997809E-002 -4.479461230116422E-002   7.91614441855558     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.48317677799474       0.725273808308120        6.07181890210829     
  0.546000705330090       0.382016211892979        6.43877779962262     
   4.90737650337676        4.88665435496996        6.24094692193297     
   4.75256700737601       0.788204046339291        2.34286406652722     
  0.739232170126740        4.32915125870224        6.35516358298168     
  0.825781027167764       0.577088793142556        2.38852119215303     
   4.68129655061230        4.54570223088624        2.18909033798483     
  0.906284311097938        4.41300007399395        2.51760651901060     
   6.75858542890209        2.47040205399456       0.461814215963533     
   2.78830272746204        2.52887146648641       0.282351285625461     
   6.76396297332367        6.51234953449816       0.524397616088539     
   2.82507712015515        6.66818199397561       0.497028554314585     
   6.66119149783585        2.69004030297043        4.39965862619900     
   2.78121855400323        2.69676291927924        4.36199058475331     
   6.81266302430543        6.64680929287533        4.49678448027204     
   2.84205045989409        6.58621629618743        4.37649310274734     
   7.16194630378619        2.36158261684062        6.51789475502245     
   7.07727754862944       0.491422810998580       0.801581170945720     
   4.77486891255021        2.23368975215319       0.205286346853748     
   2.49770942974842        2.05201398885806        6.22744668054267     
   2.44790764200273       0.556904008201110       0.629612645872493     
  0.977933386446378        2.81283333992731       0.491461578050295     
   6.28724810309184        6.93640437514549        6.39059409820655     
   6.60821386480655        4.56778651972261       0.335831876426328     
   5.03534298315036        6.73489712094095        1.16854322709017     
   3.27385007731012        6.77043219279322        6.42671565554438     
   2.97990202729639        4.55308111720768       0.313110904694640     
  0.638517154183909        6.25357742691013        7.62991793733154     
   6.29861392245474        2.79138524034217        2.51178189994739     
   6.45924955498286       0.606104605278124        4.05246412454824     
   4.84043087380388        2.81617497563367        4.70870213873352     
   3.03799444996422        2.83407443418238        2.44246991677901     
   3.21734709121474       0.495655153274565        4.06318310619141     
  0.719194680314594        2.53516426010287        3.76029349000990     
   7.12698056880657        6.44066815707360        2.47884172987212     
   7.06170104880849        4.68243143498737        4.83061231401121     
   4.61360328494077        6.02631247712339        4.15921089211869     
   2.48470386894250        6.34843560832954        2.22585374019440     
   2.39821064579535        4.67361212947823        4.65829683552218     
  0.918867323491368        7.07896195752895        4.52286060832582     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.460647664164     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.30292948538307      -0.830967324482160       0.845572093460999     
   1.04413728422751      -0.787246081095982       8.449646100892470E-003
  -1.02108665680647      -0.184872995012734       0.455560372772844     
  0.690542656486604      -0.828872041649478      -0.636544077561458     
  0.539527324966866       0.237956196219000       0.820938256967873     
 -0.563954750120834       -1.25271872307367       0.212474460372778     
  0.499952610406193        1.12744413640231       0.120732613662621     
 -0.416657413588098        1.80686403124140       -1.70474031685994     
  3.369730207950888E-002   1.04675471360090        1.17843555959289     
  0.954809687580737       0.389769645687363       0.744868932554978     
  0.937130045182747        1.08799606518110       0.991394708208278     
  0.393095520808288      -0.684099415478423       -2.63221546158077     
   1.38970672888104      -0.897536264052469       0.662520567024776     
  1.338789571510289E-002  -1.06849758148287      -3.153377047058767E-002
 -0.144959520088263       0.734385828181875       -1.66516984594479     
  -1.08344014114256       0.388629171278620      -0.297581968045526     
 -0.576882792495022      -5.177760352611832E-002  -1.08248577889318     
  0.147787878893946       0.342684934129765      -0.157967008823838     
  -1.04513791865392      -7.865141452246759E-002 -0.219962650109634     
 -0.519337367334529       0.799502423236790      -0.431195469313878     
  0.284176876261776      -0.460004243508492       4.227183444984587E-002
  -1.58308995582828       7.794391691973566E-003  0.579270021439429     
  3.316158599251044E-002 -2.402049373710469E-002  0.387293711994059     
 -0.683352706252984      -0.168590231667600      -0.556893590354799     
  -1.71834840369191       0.159928792039751       -1.12770424557309     
 -9.017369127973963E-002  0.314485942406321       0.557673040326308     
  0.775740846480775       0.310160059034270      -0.738353882291547     
  0.309426352368924       0.572157251174907       0.269338533252287     
  0.576546051590158       0.105353784450542       -1.48714467011412     
 -4.399350732696155E-002 -0.328150684452841       0.906886565843324     
 -0.945814455594207       0.546730084153326       0.567747704560991     
 -6.802386804600007E-002 -0.216395221857332      -3.354375411679306E-002
 -0.550020377675249       9.874852252394692E-002 -3.199491221711609E-003
 -0.367472446005099      -0.895408516248446       0.911053144696052     
   1.11823338662748      -0.732195511345333       0.990794085922193     
 -0.201805836540116      -0.169070448611696      -0.122110132468058     
   1.04453360552484       0.168582190790719      -6.603156097911390E-002
 -0.655393296002211      -6.831677263021566E-002   2.16928096353568     
 -7.734549267341985E-002 -0.670504567009146      -0.294214663311693     
  0.266692801717545       0.150504596037987      -0.137947252734335     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.1986900157736       -6.54626516861485        23.8656587772131     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.52683921691872       -8.48379658464159       -13.8719331311495     
**************************************************
     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
--------------------------------------------------
  2.914991837838893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89222912127814      -0.332295671416858       0.131665966324201     
  4.989920193336313E-002   7.81315010270176      -0.119544748065218     
 -4.264488669367187E-002 -4.644762652446847E-002   8.20826658787548     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.66317117005252       0.545063815533302        6.78273222871883     
  0.649775808220731       0.383630532817530        6.93621220447834     
   4.57462400920332        4.61431525288476        6.59050252371495     
   4.55492016780874       0.627365280234792        2.66743741823051     
  0.586821642502803        4.32227300286978        6.94248028694094     
  0.591539486723414       0.322018044808173        2.75340162312783     
   4.67222859661805        4.63032846537732        2.37085476499877     
  0.762327486179121        4.29893347644151        2.76458915990697     
   6.57342472988207        2.46468391643410       0.797328835067839     
   2.66633442101054        2.50166746854857       0.557173576931823     
   6.56717489684385        6.31225600948629       0.536730178001939     
   2.73582781993556        6.45838088979992       0.489071388636441     
   6.66161008418991        2.23072363122332        4.90649348272112     
   2.66848568595373        2.56071269061132        4.74780952017842     
   6.69241387410167        6.09035579634707        4.74207691508412     
   2.68964789676070        6.43083549627919        4.56122906396686     
   6.80228303833098        1.93374015242523        7.02579929556433     
   6.90949396611349       0.411635630873247        1.13921413412966     
   4.65875467374276        2.17534393676573       0.605351319552023     
   2.17243158708871        2.23129681101722        6.67432243268374     
   2.44269610562259       0.577402875940024       0.838654916494717     
  0.522630494943160        3.17508909853609       0.861435632070210     
   6.20639063159452        6.53715768524678        6.59973653185641     
   6.27239034992125        4.40643101139713       0.186250957186187     
   4.79946960981092        6.61567089793976       0.850076676118140     
   3.08331522923971        6.55994187182113        6.80865437934514     
   2.84235368107024        4.44849159038552       0.173672373486746     
  0.623576861385869        6.33538691612699       0.338373363502155     
   6.16409666762437        2.71673766568121        2.67762692703948     
   6.28585411573387       0.352857937144529        4.46014731479131     
   4.67816965468437        2.45568377004965        5.33396439689480     
   2.87313512247666        2.92535097225836        2.83879876206230     
   2.80419622860007       0.487493549025829        4.48701313031889     
  0.668187778403941        2.28169994598682        4.19725285146228     
   7.18322125653910        5.74658248954918        2.96398827119684     
   6.94671723045054        4.25767908205640        5.26156576661716     
   4.69549553481830        6.01317820894063        4.21873969232904     
   2.42698187829136        6.26312105421153        2.50095888222146     
   2.37605938819170        4.53248486491234        4.96630512502976     
  0.802713883174592        6.67724795940619        4.95098514679229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.968662155756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.328655568415738       0.799852460930746      -7.973079231394335E-002
  0.131061380482134       0.487434254539439      -0.117437976224101     
 -0.140900861070621      -0.823241701854357      -0.119927361489274     
  0.176269262857102       0.601566226194409       0.263111556900714     
  0.661800591920683       0.380518811010321      -0.371358558238987     
  0.600184921775040       8.106245394564565E-002  0.193104273681158     
 -0.351669297230710       -1.19561892120114       7.824955362286319E-002
  0.352408461361834       0.612493177000415        1.21217112980954     
 -0.913773851592364       -1.08576844226459      -0.634669127007979     
 -0.149959000266074       0.585654956484431       0.191715532808338     
   2.35471358030399      -4.729356798606980E-002  8.144167106543798E-002
 -0.709512494873210      -0.728043203197324       0.716348949738411     
 -0.464034580003206       0.524619869986660      -0.552921621186358     
 -0.542482224025700      -0.569697442226364       8.826402657409303E-002
 -0.190387655670361        1.16127261566082       3.766231988222812E-002
  0.205828459993181      -0.881641498909200       0.546770330586596     
  0.847644998024752      -0.222289473609935       9.242525769438768E-002
 -0.168687289385050      -0.504540200774899      -0.179440808514844     
 -0.210324439727221      -0.433570941690196      -0.448728999006598     
  5.672212762578497E-002 -2.602158911600073E-002  0.184923461314197     
 -0.451145122455586       0.425294485540173       0.131065671658516     
  0.965107828593398       -1.11163093048686      -0.765443717252848     
  0.551490592573020       3.602565560081788E-002  6.705870736237671E-002
 -0.298679162721257       0.201258963206464       0.358103147524376     
  -1.45673749461662       0.248216493316400       0.785791414689835     
 -0.255441080365120       0.565915196038395      -0.735754173936139     
  0.691938456623517       0.246464542677756       0.422124633317276     
 -0.264507083286376       0.210426571538013       -1.08240274353921     
  0.277556162744496       0.235198889832665       0.389284567434801     
  0.288305388894692      -0.178649225460513      -0.131804390090177     
 -0.117379019899745       0.559661051811027      -0.365166881289973     
  0.949925214773421      -0.526487727699008      -0.590683246456669     
  0.768285326292953       0.728666470434143      -0.338170713509452     
 -0.706770537492013       0.169363920457812       0.470102226577211     
  -1.13778169424491       0.686865177160206      -0.812636890211590     
 -0.455182880255767       -1.34606330076443      -9.230020744989388E-002
 -0.332161370926842      -3.767903341039437E-002  0.586254585640942     
  0.278858776387425      -0.244673513751868      -0.322202926269380     
  0.239483040642695      -0.407402924743201       0.394325591564571     
 -0.732050145115974       0.785889714465992       0.418681340559835     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4168809444047        26.3903819972504       -15.8493881981920     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.0659977959400        1.12655819952677        6.79150336872257     
**************************************************
     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
--------------------------------------------------
  2.914764238295373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88745596893150      -0.325502200822322       0.139153195635228     
  4.997551201156886E-002   7.82174843879576      -0.123823132006615     
 -4.267351967523172E-002 -4.647881277296636E-002   8.21377784993006     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.65070933741413       0.564342034355361        6.78933629501179     
  0.647467696659424       0.375212382587238        6.93716903630340     
   4.57577338938844        4.59785276029815        6.60534872125943     
   4.56207840483800       0.619898030647877        2.66126069544683     
  0.604308819893466        4.33657629322674        6.93815643443720     
  0.586528708763411       0.330665343901438        2.75062056936536     
   4.66872111751058        4.63795939724654        2.37613962345325     
  0.757144866877889        4.30515452438405        2.78270849932799     
   6.54672547266536        2.49335622149017       0.803947629910137     
   2.67401451890045        2.53071402736138       0.576152387725236     
   6.56340333698302        6.32490273532735       0.524973929145678     
   2.74085991760890        6.45397173665575       0.492385707799258     
   6.65423719427139        2.27022430215169        4.89717111681550     
   2.66837115985739        2.57612949587224        4.73512196634530     
   6.68611197479683        6.10451296359255        4.74858722803504     
   2.68531854809572        6.44344966854858        4.59104086213475     
   6.80414388917350        1.93264414680518        7.04659604348025     
   6.92725901765188       0.480065073694756        1.14805693155979     
   4.64928575940487        2.17625299473694       0.606672581058100     
   2.12842707760709        2.21195592435277        6.67748954005300     
   2.41904775223131       0.588190112322905       0.829924046748952     
  0.531940243761267        3.17994425200095       0.822647626197705     
   6.21128744405916        6.54571055106092        6.62072684328971     
   6.28119416060171        4.40782177496102       0.246563480535892     
   4.79281545246639        6.64659748910755       0.849698717585669     
   3.04842279237290        6.56916249852689        6.78863305652475     
   2.85742813931917        4.45046665766415       0.209534111012728     
  0.610924170928523        6.29975893180969       0.323975723317507     
   6.17384109493856        2.69498597452759        2.69259945477780     
   6.29876429276471       0.343924249896904        4.48032098508041     
   4.65350756635370        2.44227835159950        5.33151582539747     
   2.88426701652089        2.99078476680145        2.89482987238349     
   2.80643261097068       0.498098354581424        4.47518930055558     
  0.688461289293398        2.27326201569234        4.21432998223070     
   7.14634326308231        5.76430675293172        2.98073328271873     
   6.93085605353957        4.24996058624370        5.27572621825797     
   4.67405087545137        6.03177674017690        4.24756788978831     
   2.46152219408975        6.29683034008605        2.50657074205313     
   2.37603117718630        4.55633983469589        4.99986438751318     
  0.819342880675607        6.68445680981723        4.99476097881193     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.061024058283     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.277188648181117       0.450286658921196      -0.181151734108312     
  0.149454764671279       0.699764865045811       2.294406453462517E-002
 -0.172131484303223      -0.461959740808109      -0.263314140631645     
  8.339170563919977E-002  0.451866735463348       0.536815910414840     
  0.621952044779402       0.210673888866157      -0.378904531514915     
  0.658762012481241       2.302963148375801E-002  0.299951458284849     
 -0.318209151731900      -0.822344987334440       0.317463676347925     
  0.296325749530662       0.582176876317392       0.767598323619390     
 -1.937658473408647E-002  -1.37462569089439      -0.809103843920247     
 -0.567615044700191       5.256284515166845E-002  3.903262793319684E-003
   2.30338891114038       0.217481402123040       0.199037777396852     
 -0.858240054831351      -0.266086608624252       0.571803974302687     
 -0.441427282030113      -0.176127926780965      -0.355273363765510     
 -0.719889955616548      -0.775483486442806       0.823723523514674     
 -0.334130782578167        1.23113021341128       0.456649276471837     
  0.391100087878517      -0.630970780070268       0.366339638492983     
  0.481473904870561       1.309226796605076E-002  5.630522122527208E-002
 -0.358953571421982      -0.880258763663071      -0.204238631963465     
 -0.264253459743687      -0.299479677255032      -0.375414767673718     
  0.457435549991162       0.283550570604914       2.062543123492189E-004
 -0.328206733253072       0.364892578101577       0.231044424657506     
  0.816171052152837      -0.875382837141003      -0.130606206345424     
  0.357459509233444      -6.208971228700792E-002  5.173394567684140E-002
 -0.578330700826378       2.384399024846470E-002  0.204970611693351     
  -1.24200376946416       0.167179585623151       0.708982711378495     
  6.837044904305174E-003  0.443966426104097      -0.405824297203877     
  0.820165511305619       0.397034690558058       0.268511675830095     
 -0.134208509261481       0.436917579863770      -0.846612096072190     
  0.200277151070539       0.452623087114357       0.301889535762510     
  0.260395183003412       0.163402216587147      -0.181330023826326     
 -1.782109081680823E-002  0.803152838103143      -0.287733009651205     
  0.953157553774127      -0.552834061592707       -1.12565665459516     
  0.760352154549631       0.531823280752338      -0.367640422700896     
 -0.798471307460508       0.390823788485391       0.227073061278972     
 -0.775827521178150       0.503155343036647       -1.02610453030352     
 -0.434836544953658       -1.12385001980958      -0.155865864054824     
 -0.291489553787754      -0.203390155117243       0.432959157325745     
  3.724523141553835E-002 -0.434456682121667      -0.232864156667604     
  0.197579301967710      -0.568963026275472       0.379592481407375     
 -0.914502867360637       0.601646831340677       7.174990970928270E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.8475211125916        19.0290579956865       -18.7164136063128     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.1578089880860        1.34154416498036        5.08430279921601     
**************************************************
     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
--------------------------------------------------
  2.914764238295373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75033335528583       4.973529461794073E-002  0.156891122297009     
  5.115327082585910E-002   8.07900081206551      -3.759822605581683E-002
 -4.266421959587428E-002 -4.646868338495721E-002   8.21198777531733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.37593631573605       0.917378397202720        6.69658402669096     
  0.618476877810284       0.636308063473223        6.97889427631479     
   4.61016559848622        4.61102974384610        6.84443714625534     
   4.63215793355938       0.899446921099983        2.58895238780388     
  0.763324014026470        4.54103701665873        6.82087085690828     
  0.566583708075632       0.595646605622402        2.90760723556313     
   4.52336746757774        4.84075723686525        2.61081341596981     
  0.658367244293616        4.82229864277615        3.11228125143708     
   6.56478290267190        2.84059272595956       0.745021461886002     
   2.61232609606964        2.76424517426085       0.767308015721812     
   6.48787108416447        6.80070417303692       0.704572150899560     
   2.50956807917904        6.84339075710392       0.598212868433020     
   6.46516236092398        2.75413233780055        4.77594207828562     
   2.56461485988222        2.52995021816514        4.75157441470737     
   6.40995257175652        6.89841825826533        4.81630188129207     
   2.56985410497010        6.72747485744654        4.75111295121232     
   6.79349955253253        2.56304397833521        6.96349346902467     
   6.84838559812738       0.737080459054677        1.18133598966131     
   4.58449587109499        2.36904070524194       0.445067713777830     
   2.32006507363796        2.53962599727896        6.64434446603345     
   2.33956120077345       0.788845888744307        1.10605864406456     
  0.720053268649403        3.08374373993540       0.738410980070147     
   6.14378618879776        7.37843309279089        6.71485948219404     
   6.22294480071461        4.75980316829690       0.249621165726234     
   4.63137332432495        6.84726051279247        1.11361828467246     
   2.74253184988718        7.11598818507106        6.99408569667209     
   2.96725307198947        4.68343060637003       0.257648007269202     
  0.637298557588526        6.44618871856319       0.284358625001317     
   6.30198182999060        3.01075399902768        2.78939252958142     
   6.02076900126016       0.949939427088905        4.59455296214695     
   4.49969894158818        3.11595494686814        5.15775267404292     
   2.87119991397787        2.96172473547546        2.84065729106193     
   2.96126025277164       0.614287809666578        4.62873774888647     
  0.691706761736777        2.26013996240323        4.52167578206246     
   6.70924089235011        6.37103019394205        2.90457993334730     
   6.92803202200887        4.66815623593718        5.04817123160701     
   4.59099933521543        6.15470655279815        4.67691759795667     
   2.30954950585985        6.57960214805729        2.62296327727223     
   2.04630898169809        4.80745529431174        4.89785278771838     
  0.634306225339369        7.19376632441625        4.89348543789613     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.567570424522     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.783457344833339      -0.771551484498830      -7.465956682526002E-002
 -0.605176719223654      -0.121222944678814      -9.542722520681829E-002
 -0.429454694577102        1.40585268385644      -0.528700612870645     
 -0.855995789358048      -0.198423545028465      -0.388008319500014     
 -0.711814675097137      -0.211694413241454        1.02998512728496     
   1.01058036287711      -0.319260919744259      -0.864299627416116     
  9.193925066887748E-002  0.542605445981670       0.247970785032730     
  0.119308090707278       -1.23925454108423       -2.03569085256870     
  0.143270301363157      -0.623767326127180      -5.618654612393209E-002
 -8.999194678199628E-002 -0.100162890830455      -0.316464268904224     
  0.430759285064447      -0.387627626338662      -0.153910573547371     
   1.25727005079809      -0.698505085022367        1.78958864409843     
  0.207828939506083        1.07876999688656        1.11226111617394     
  0.648190202653669        2.11541751444514      -0.425365175815918     
 -0.255658510083527      -0.838925066413082       0.785716127508891     
   1.10860672366309       0.293957335133023       0.294551984676295     
 -0.268746889429904      -0.401322137195832      -0.151594180663461     
 -0.556415067682140      -0.358474780457333      -0.256916778176022     
  1.056634418924987E-002  0.226302163527309       0.489163884017812     
 -2.880410807309388E-002 -0.716249556086524       0.788667180328036     
 -3.819609382314862E-002  0.251830078228824      -0.458286760071634     
 -0.134276283446454       0.204910640495306       0.253159923302156     
  0.412308083863737      -0.466439756409956       0.426621628585512     
  0.379501398321397       0.852169400439926       0.951362382939306     
 -0.670815731665824       0.850239058613109       0.190117204360213     
  0.136586137531456       0.382855616938912       -1.00569959193124     
 -0.253051290009355      -7.439634613917678E-002  0.657513528856916     
 -0.357120702683898       0.388374123576286      -0.546046948137579     
 -0.519983737444644       0.237733729862614      -0.799225575678923     
 -7.027618375229873E-002  -1.12438245940743      -0.767500252519360     
 -8.958661537824152E-002  -1.04190341401243      -0.536207714163778     
  0.469051790419219      -9.375761355593117E-002  8.538827732161688E-003
  0.290064297916581      -0.794068147907768      -0.370532106015818     
 -0.661439430233772       9.566101807678962E-002 -0.226032121554335     
 -0.437252981560264        1.25061410930293       3.427766014370456E-002
 -0.404978502861839      -0.389252003237292       0.852027709982221     
 -0.882357799212485       0.481337374347757      -0.153448017713202     
 -1.222064642369657E-002 -0.191482781589725      -0.291757038217164     
   1.18197849928348       0.235782606453019       0.571846677089237     
 -0.350939988473559       0.237842938519096       1.068828483787215E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.1113526017603       -20.9849656502110       -23.9148212302051     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.7753664688018        5.32124720393407      -0.239766722183791     
**************************************************
     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
--------------------------------------------------
  2.914764238295373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74194589324876       6.353605904818060E-002  0.162613109243794     
  5.120200206661259E-002   8.08888195646447      -3.496331223208701E-002
 -4.262278551436738E-002 -4.642355453381501E-002   8.20401256390982     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.36822826507884       0.912081787804727        6.68509285113970     
  0.611003075399885       0.647256739837909        6.97114568532792     
   4.60651568295185        4.62541663043878        6.85127384433681     
   4.62584106954304       0.919556586782147        2.58185282061196     
  0.752574139533811        4.54705891695335        6.82701269969166     
  0.567861359026757       0.608012601894884        2.91751513638243     
   4.51112179117679        4.84505240157632        2.62203351218956     
  0.649009233527846        4.84729489025219        3.10000137331115     
   6.53225214796488        2.87974431410897       0.760579436724702     
   2.62407701262583        2.77534132935439       0.741855122199500     
   6.48946083406185        6.83010024639437       0.694869969873905     
   2.50859682481762        6.82839939615806       0.597784409234107     
   6.46166807827848        2.77099684406923        4.79178825140702     
   2.56242852518044        2.54589451960890        4.74923993521004     
   6.38834978211518        6.91341020259919        4.82089148412293     
   2.57640284291771        6.73915097521353        4.74377714737219     
   6.77296183063965        2.54999570121504        6.92090407695785     
   6.83329139822240       0.732989551889244        1.22102842969169     
   4.56222406452996        2.37923915723159       0.405982022881309     
   2.32831407601571        2.57239251639630        6.61375894143282     
   2.37150788387582       0.784739834023734        1.11577029267603     
  0.716313753198067        3.04083386683766       0.748488834908955     
   6.11619046139732        7.38211221089089        6.73513493694899     
   6.22711551534037        4.80361180105553       0.302778184028433     
   4.62474341389520        6.87386640376940        1.10268965223056     
   2.76323835713050        7.09410534718559        6.95282808739812     
   2.97950871596628        4.68984526699247       0.264873061626703     
  0.623590479146687        6.44958267008547       0.289925070584480     
   6.33617134066570        3.03525959442635        2.81548169379195     
   6.03755415874576       0.949832430418531        4.59447544727944     
   4.49305971726631        3.13927789188188        5.17812133001863     
   2.85928516938146        2.98928338055969        2.85759572837275     
   2.99501447240514       0.643089139449338        4.59411090054501     
  0.715984671295761        2.27913287031395        4.50332158061920     
   6.75508808141262        6.38004015642815        2.92286469398824     
   6.92698651629397        4.67685397676694        5.08520834435127     
   4.58550109170299        6.17173415911617        4.67103767326153     
   2.28597961125652        6.62236836627774        2.64690552140965     
   2.02994629722565        4.81086384980083        4.90350083764392     
  0.626804356871406        7.21022326844338        4.90705767741962     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.456746784366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.786054268559746      -0.758678162257495      -0.117516341429158     
 -0.596470355210917      -0.125329760092619      -5.478866273292057E-002
 -0.278807941482624        1.51499525154184      -0.519914498351603     
 -0.847655621064380      -0.359375902003265      -0.395932817278115     
 -0.631511562628505      -0.187777352929066       0.824273852204753     
   1.02787346966450      -0.378834523512352      -0.982715582103879     
  0.179800666809895       0.650016363432465       0.244088353107857     
  0.390323860615933       -1.62445132952365       -1.80180185120682     
  0.518126936630666      -0.924463841702278      -0.165356100749025     
 -0.412793310899035      -0.344919383559369       1.352183361839699E-002
  3.109125547411046E-002 -0.348668215166726       9.943359962834898E-002
   1.30180093327645      -0.265971137367705        1.51998398135808     
  0.296896446290962       0.933436541965806        1.06483080537896     
  0.814217756677479        2.18043723217876      -0.610658271209312     
  0.109427597467147      -0.743739364712078       0.836534195694001     
  0.854383934395178       0.294544939412438       0.427111761469283     
 -0.218329472473591      -0.264730997780975      -7.406590941645989E-002
 -0.649784745825383      -0.321498482481442      -0.446475267398877     
  0.256240089256577       0.393409887926050       0.722744890095126     
 -0.186627964164733      -0.896253872512169        1.14649011997688     
 -6.887711843021622E-002  0.357064304755582      -0.614460783084552     
 -5.682674624758284E-002  0.295929350609341       1.534921925654067E-002
  0.509670136832187      -0.463905082637252       0.337672926903658     
  0.196295424091044       0.645526712633880       0.649312915476527     
 -0.560947370938471       0.730108114538160       0.363834325303033     
 -4.483926980402919E-002  0.382731144358164      -0.563067711207468     
 -0.410640416858096      -2.812951498201884E-002  0.778924634978501     
  2.225932949734932E-002  0.396010305516118      -0.624045669739200     
 -0.808513602746606       0.247076052293213      -0.497302788077165     
 -0.132183614728075      -0.896788494967392      -0.763191051203773     
 -4.236340823160922E-002  -1.12034688334710      -0.766759326384980     
  0.677616387140562      -8.784726339650868E-002 -0.277419897477489     
  0.118718448345628      -0.646417594584450      -0.229282118851778     
 -0.891185037946993       4.868023691277262E-002 -6.620187732575426E-002
  -1.04208786313291        1.48455506444149      -2.527116725627623E-002
 -0.484676411357527      -0.306617963442316       0.719725729669485     
 -0.850740246940681       0.395179737872417      -0.259739391782865     
  0.143475606531009      -0.353105542627568      -0.495475329243533     
   1.26934670960781       0.221249157802283       0.512974791709253     
 -0.271742406488229       0.266609248942394       8.250620590438680E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.9331772901918       -22.3072037302633       -23.5023371171728     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.8520959396069        5.32395813441161       -1.23015635050997     
**************************************************
     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
--------------------------------------------------
  2.914764238295373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73602963224185       7.452360773720830E-002  0.168087360230360     
  5.124493897169055E-002   8.09872090053373      -3.125698169996211E-002
 -4.258729564607230E-002 -4.638489995484697E-002   8.19718149173259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.36311156473197       0.904602095929188        6.67509774932847     
  0.602572822456651       0.656927214868220        6.96455430387538     
   4.60367974690119        4.64003319375934        6.85904586210736     
   4.61903281490014       0.937450866489195        2.57474121697746     
  0.740088486182117        4.55213484430153        6.83667183999465     
  0.569393857187781       0.620027661241186        2.92601012968260     
   4.50115141390100        4.84987615147736        2.63516094817220     
  0.640841594883659        4.86978913874855        3.08462094423820     
   6.50377540670293        2.91336824380516       0.776102598952161     
   2.63524894261089        2.78306932509818       0.717461804860415     
   6.49284702171655        6.85475313630338       0.685605760793596     
   2.51431168527496        6.81056527630781       0.606881408789399     
   6.46124856046314        2.79101761374832        4.81170169455802     
   2.56323036710538        2.56846326224224        4.74236323617452     
   6.36817469062437        6.92295624993872        4.83229257576414     
   2.58871406034169        6.75046447375161        4.74131136517545     
   6.75047961717494        2.53181325182121        6.88025345586452     
   6.81019896155706       0.725069577091403        1.25513890327280     
   4.54376952816602        2.39334666315833       0.382569916115136     
   2.33336305673665        2.59211033056144        6.59962096390613     
   2.40377343034253       0.788622088150237        1.11096030615334     
  0.712283965577070        3.00316168850550       0.759875562100974     
   6.09784916576328        7.37498036436865        6.76299739348305     
   6.23821164207588        4.85370921226099       0.363959359646266     
   4.61157623070391        6.90716773272604        1.09943001301042     
   2.78677439952823        7.06942219040439        6.90457334226884     
   2.98598267588947        4.69840801219820       0.282245879736485     
  0.608757684340025        6.45889657029035       0.286458988718688     
   6.35672847041471        3.06475612214608        2.83102165754200     
   6.05676133541372       0.931776895294063        4.58508323544175     
   4.48704081601216        3.14505830039066        5.18778439702948     
   2.85709670736509        3.01420907629915        2.86976089810059     
   3.03398463709464       0.660344883297287        4.55741809063807     
  0.726622603906455        2.29957826029969        4.48472984417281     
   6.78900161682348        6.40921472491380        2.94348746114245     
   6.92213010003750        4.67864259420664        5.13300953437547     
   4.57195735444793        6.19562590917790        4.66222954696768     
   2.26510168789189        6.65666362520623        2.66915619234728     
   2.03002930917078        4.81815540946771        4.92246688478704     
  0.614163489088873        7.22661629599350        4.92238527637474     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.484467725670     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.734233088617223      -0.760304517769248      -0.138073504778925     
 -0.510692618623001      -0.218686168533801      -3.614728687873500E-003
 -0.208659803642559        1.54627203741257      -0.497212670064644     
 -0.812908740640322      -0.526773448945271      -0.383575088762611     
 -0.468272662104688      -0.130881985102723       0.689273364273128     
  0.967393245280924      -0.482086747150516       -1.10382893469634     
  0.241156772971349       0.738875687543980       0.186398914651262     
  0.607308057603980       -1.85076663981833       -1.42402298788937     
  0.782567384241515       -1.10910876864338      -0.210786644028199     
 -0.744667136575778      -0.523439246340196       0.268988784532277     
 -0.470094140060817      -0.197729820024815       0.385769276964937     
   1.25271755020220       0.164266729416272        1.07697569209614     
  0.260848413553396       0.435993555531112       0.818039632041531     
  0.871108496676649        2.04047911119894      -0.586322484726503     
  0.446987377678071      -0.557306227278239       0.826480342339392     
  0.488279781094490       0.338604689696428       0.548765929749598     
 -0.197090405419404      -0.108833872531423       0.167172733296251     
 -0.613827638865279      -0.261465564886930      -0.607816009463937     
  0.472573150791434       0.506661613893134       0.762718193579321     
 -0.287938751547690      -0.989167633334876        1.27100262689341     
 -0.160014462481095       0.398846031730501      -0.692251419033871     
  5.347831813981446E-002  0.380093791188499      -0.174743020011025     
  0.515451433925203      -0.436474490661374       0.161223229696137     
 -5.650139536181649E-002  0.319671065520309       0.277257780225736     
 -0.375044788666976       0.558221885099611       0.447406369028999     
 -0.173021791699141       0.367096831059333      -5.086870972167852E-002
 -0.460071388674812      -3.287734251875626E-002  0.792682114126869     
  0.490101693900451       0.397942991911682      -0.633046714139764     
 -0.962629953407577       0.261688125199789      -0.214551861136873     
 -0.135245932086509      -0.423988796675728      -0.661054796975467     
  7.619918092942521E-002  -1.00129736319250      -0.803666324989309     
  0.759079692658280      -3.650171009819065E-002 -0.497668303383422     
 -0.119302589346181      -0.467587775143137      -5.361140345263388E-002
 -0.948369484462516       7.703148468717737E-002  8.622071534510185E-002
  -1.40457654083695        1.50892667221053       8.651101525038469E-003
 -0.532468701495556      -0.103494196033809       0.474655369430398     
 -0.707998591692526       0.220297202494695      -0.290216185946504     
  0.218577150656855      -0.499851118594584      -0.611569509538984     
   1.19413060918143       0.209136280614480       0.282225017695860     
 -6.524929138788782E-002  0.240675880572113       0.121966262301689     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.6574762149677       -24.2569872889607       -26.8475088182451     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.3233624442927        4.92175456452104       -1.80663193983589     
**************************************************
     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
--------------------------------------------------
  2.914764238295373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09975165718154      -0.127959625302684       1.278143916995272E-002
  5.019961678481133E-002   7.81090495213736      -0.180513116902458     
 -4.132245943815711E-002 -4.500727547684437E-002   7.95372644740317     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.63487022707101       0.915877624917506        6.75492817819560     
  0.782503340246029       0.527196288018895        6.80187399731618     
   4.62626496770203        4.79394845340463        6.41455639906308     
   4.70583831922026       0.898229872164831        2.60752501460295     
  0.585610813900750        4.44463435873168        6.46008062618832     
  0.441557955876739       0.568585244255422        2.86753957996109     
   4.79863974222043        4.63349315506574        2.24579434414632     
  0.702015757301578        4.62376973350430        2.94014535115778     
   6.93523623585905        2.52755417121630       0.689048220799774     
   2.66745256178089        2.72711930451002       0.730910054224534     
   6.75011214645674        6.53567373016600       0.576078678910901     
   2.64237724657216        6.60606778483134       0.518856579091688     
   6.74351537725802        2.58372157990538        4.58603935391955     
   2.69875510770811        2.58588057087160        4.62189637857568     
   6.75032240299451        6.51855763763366        4.56683566304180     
   2.75617206711655        6.57980438152182        4.40232383126025     
   6.91975829501099        2.19748113000717        6.67365168164857     
   7.04453570500803       0.684650422249554        1.14040673618675     
   4.79566570214958        2.53611322594771       0.653124857723860     
   2.39767162522481        2.50767512944137        6.65091065386523     
   2.45212587741108       0.828501134744562       0.697128245020758     
  0.699285147230275        3.28653960704965        1.00748308236734     
   6.31935614995908        6.71853220682527        6.44682431210300     
   6.53149700675407        4.59318509150184       0.299587000382369     
   4.48924950004293        6.70887550397498       0.860071520469714     
   3.21126380750311        6.73593252711873        6.67511532834535     
   3.10547903889996        4.61851539894362       0.189418558974239     
  0.750968661187691        6.39800719175175       9.940434765594263E-004
   6.47908581356856        3.00085841937783        2.63342672531962     
   6.61791193733985       0.562983308501915        4.31127157942183     
   4.66938588975150        2.55492963297054        4.89612855573524     
   3.09062108805660        2.97659531693952        2.68114200931637     
   2.74996479665752       0.638125033072060        4.30959093048297     
  0.673908051968900        2.53330580389914        4.44162315561116     
   7.16863288425921        6.32305680040863        2.63179917223894     
   6.91729950507416        4.57012361462459        4.83195627231199     
   4.61610452766252        6.27923423637880        4.08466131494675     
   2.12393064960054        6.41777857098249        2.32455309117140     
   2.41159460069545        4.63895619007455        4.75798273687334     
  0.712230603660651        6.71939434491826        4.80620244998908     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.517315319681     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.274956047843880      -0.539663683727573      -0.398207395897171     
 -0.581792085334150       0.355641939637984      -0.758416515651046     
  0.520259635075710      -2.620878381371153E-002 -0.129796796027612     
 -0.292392729374432      -0.286655635270538       0.613803204981557     
  0.363857149692570       0.179519346379204        1.46235437429635     
   1.82564343390145       7.328039875648415E-003  0.340472954477131     
 -4.256813538248200E-002  0.432988442157780       9.877843530794357E-002
 -0.433841518509633      -0.209360566455866       -1.03087515574055     
  -1.29685955089899        2.66581645435718      -5.200363405119310E-002
 -4.779555182404038E-002   1.28318891026604      -0.825137785296218     
  0.292686493691465      -0.635959760952340      -0.539715484103037     
  0.253963237830968      -0.913676692168158      -0.314888224529829     
 -0.670033725953627      -0.360613093504799       0.741500692093291     
 -0.243497879989943       0.646598444207332       9.459260057160694E-002
 -0.801650769261988      -0.513721439121305      -0.223505038700051     
 -0.758287466324659      -0.721214343025744       0.482258873187778     
  0.658934082812126      -0.129556859869203       0.237350986798898     
 -0.515739009275938      -0.777274696750564      -0.736810377159862     
 -0.286208791532213       -1.24077293994065      -0.576884286356890     
 -4.495889284264269E-002 -0.631532081348620      -0.159548801806581     
 -0.282625384924865      -0.723349860277778       0.744715900446508     
  0.528864277066797      -0.869199188503311      -0.585360348171325     
 -0.258915531835709       0.688875498165992       0.674150143406125     
 -0.458540163490622      -2.762159012841243E-002 -0.165106459340702     
   1.89889974947439       0.965240433747673        1.21175584406453     
 -0.684732937517080       0.792219142957342       -1.65867771950798     
 -0.609490558931592       0.101083075737202        1.09019370375264     
  0.247906094805068       0.543161583364189      -0.298993999812448     
  0.431560444205205      -0.854000461399332      -3.547432790223218E-002
 -0.583001419838958        1.24486363233386      -0.107860641444170     
 -0.261571283002365       0.227926773024267       0.420360012741067     
 -0.296538442737826      -0.471098879595965      -0.454049752490278     
  0.396290386827233       0.555667608227901       3.101725363290224E-002
  0.502381891050955       3.093444950001925E-002 -0.131363706987426     
 -0.448792476680002      -0.686766609978753      -0.664068248127355     
  2.731009639414910E-002 -0.409467336724294       0.287330669846542     
  0.447495194400136      -4.228214840353979E-002  3.618001034561070E-002
  0.149842286634790       2.054670928397410E-002  0.564066753625543     
  0.315464492110535      -3.937654392445851E-002  0.382108891735212     
  0.772810641285341       0.341905543193023       0.315539647982534     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.23867176633021        24.8187359005505        16.4231166289329     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.4185992053347        9.28702739373721        9.39160913187853     
**************************************************
     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
--------------------------------------------------
  2.934376831232252E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10188722201651      -0.126968598296485       1.646830134127397E-002
  5.021011287499576E-002   7.80304215366854      -0.192159538627884     
 -4.136792946315162E-002 -4.505680016557205E-002   7.96247849520659     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.62086843512483       0.909231119355452        6.76597945587116     
  0.775166114096049       0.522299436472879        6.79700095261240     
   4.62687383675575        4.78147496252587        6.41260294222544     
   4.70812888708908       0.895157643159692        2.61132641313284     
  0.598237467334022        4.45366968458762        6.46486435347939     
  0.450538800640042       0.567451121505838        2.87702482813346     
   4.80706003477386        4.62471369438640        2.24108828404041     
  0.696169983428827        4.62333331103890        2.94375059857561     
   6.93107287082479        2.53022229500589       0.700398650371897     
   2.65525885014376        2.73479112633520       0.717073033692086     
   6.75563818052925        6.54064193888385       0.553936978149725     
   2.63235521715261        6.62166902582959       0.506181477955588     
   6.74756326610997        2.58609583484797        4.61462341759193     
   2.69449914415631        2.58885116357599        4.62331797046669     
   6.75928036728653        6.51429285177407        4.57422530869516     
   2.76371515343512        6.57552375930950        4.40709341027158     
   6.88976136628752        2.17643542566166        6.67288691627176     
   7.03547977929502       0.709986366142370        1.15066462769457     
   4.76780463652614        2.58168757901852       0.653845015740048     
   2.39685694494629        2.50551095422249        6.63157049449230     
   2.48282427400065       0.808215690105183       0.707458846298328     
  0.731006407976695        3.28236526461355       0.995035268122479     
   6.30335865197560        6.70404167498777        6.44900614713894     
   6.58837274880206        4.57199641381861       0.288954647280102     
   4.48211300899846        6.78145920932160       0.854511452321640     
   3.22898632818739        6.71254485108060        6.65121844652796     
   3.11885164657790        4.61731647245049       0.228815755232496     
  0.754068450871472        6.42979354751887       8.559090991976035E-004
   6.47248890498201        2.96848646134326        2.60447422307991     
   6.59659838281954       0.535718805071312        4.32365364746626     
   4.65497569604421        2.56676455718687        4.94546822696012     
   3.12579535567928        2.93311177036430        2.69655450668413     
   2.73293175752136       0.629677479376353        4.30375507946938     
  0.687866008684123        2.55211069162968        4.40257308869093     
   7.16353360848970        6.35294268805216        2.63534824452227     
   6.92973435933109        4.56636415206153        4.84457780467615     
   4.60168258399086        6.26784595285756        4.09817639518542     
   2.14114322073396        6.38972397634563        2.30431653334030     
   2.40094727251609        4.63847500460266        4.80193544384733     
  0.700922181897354        6.70594429435930        4.80760657043945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.504072840624     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.408534319198068      -0.448827903164325      -0.245561103326069     
 -0.609822669836170       0.545896776279932      -0.632976090637167     
  0.558264472805777      -0.141620606062553      -1.950693208007962E-002
 -0.259131689623931      -0.233207315877949       0.514988640273581     
  0.166164828538451       0.110495409540529        1.54662105806410     
   1.58161802886562       5.885483056863774E-002  0.182471494389329     
 -6.701515886299603E-002  0.519686121510482      -3.321884777033815E-002
 -0.441864531578082      -0.164989110385510       -1.12323916274615     
  -1.17479643626365        2.69524317689069      -0.467745137163381     
  0.272569538253383        1.05570811379925      -0.506721498500762     
  0.213095585154115      -0.605123165201670      -0.349925439105288     
  0.804984855057294       -1.11244674879656      -0.313226702609127     
 -0.813913895150336      -0.602656767943243       0.436241425436119     
 -6.710200738632134E-002  0.599480640512490       5.721711368185121E-002
 -0.990277894901453      -0.661352176547951      -0.251431213180461     
 -0.923630206624591      -0.849657873371331       0.493091270204589     
  0.870933060369575      -0.142335772373537       0.410638453222425     
 -0.384400415735893      -0.927655851454811      -0.711735562778417     
 -0.396790828599217       -1.37075733534814      -0.717123170664282     
 -0.150615194964796      -0.655940127442405      -0.258345425638338     
 -0.541414765456009      -0.209709111188511       0.485958498458225     
  0.491574248448843      -0.853287191434937      -0.499496756579129     
 -0.157993231519542       0.691517111856471       0.601870038851797     
 -0.600796348712746       1.503441787243670E-002 -0.101402857537431     
   1.86468758502687       0.511642371632156        1.13740210923189     
 -0.944340740420754       0.807010993651770       -1.34552970964688     
 -0.606940306527603       0.333405123319982       0.830095520685912     
  0.208876421915455       0.414987070185850      -0.408734184175930     
  0.428371036931144      -0.599376620446966       0.513626738465880     
 -0.411203509749316        1.65535791044277      -5.704519323759409E-002
 -0.222470057446238       0.245726776009781       0.241918657039194     
 -0.421974373721402      -0.263686646268467      -0.122601697019589     
  0.374238477373277       0.742537016508614       0.115775174982235     
  0.340961437772240      -8.041435957398042E-002 -4.711707404782331E-003
 -0.360744731685193       -1.03579529001747      -0.691256712655125     
  2.136320866167319E-003 -0.227120774746240       0.176008726559155     
  0.683433632733738      -0.153925808767722      -6.466491680178249E-002
  7.991282086161931E-003  6.915359818838759E-002  0.814093931882094     
  0.365376109137835      -9.119280637216286E-002  7.286231902986319E-002
  0.915355151679123       0.367628026300076       0.304846713479391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.994403036171838        27.5996598621969        14.0154795325925     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6660723435588        11.4095295582271        9.11991151371756     
**************************************************
     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
--------------------------------------------------
  2.934376831232252E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11953330526425      -0.120091341624606       6.299089728288750E-002
  5.049272939823135E-002   7.79841036723777      -0.252596025693527     
 -4.188607268366137E-002 -4.562114737478262E-002   8.06221044467383     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.52109838517733       0.842071124573380        6.88750801583486     
  0.625020706731735       0.581087942966719        6.77376344967719     
   4.64879041331651        4.70533459942769        6.46926961237716     
   4.72627550955366       0.850590314825646        2.71775677770141     
  0.710191102250188        4.56922301139706        6.67250935021551     
  0.637158247788724       0.574195660771704        2.92565782131150     
   4.83741435906828        4.64400942842656        2.28629163036320     
  0.602474553984563        4.63422316553562        2.90787896788069     
   6.80026977046597        2.74430137450739       0.686138267219165     
   2.69231907062822        2.81340893486251       0.624019567520028     
   6.81986666497659        6.59035052941304       0.447972546186428     
   2.81125127379896        6.72455214744504       0.520118465902672     
   6.66122969452553        2.54473053358241        4.92776684661201     
   2.68811390318102        2.66672099567808        4.67193814863743     
   6.60743498949967        6.49192774490535        4.60734010875273     
   2.75511953288145        6.52530155956802        4.54384735075515     
   7.17769792096460        2.25653824353817        6.88631021404174     
   6.96856824435612       0.672742024058782        1.04554103511697     
   4.58315284683989        2.53264808183810       0.327174426946890     
   2.18942816950584        2.31781413341666        6.53261473026128     
   2.27665932116409       0.830799258384137       0.964178933501963     
  0.761731113479340        3.06188365242705       0.843087309514666     
   6.25757367293799        6.82244476148928        6.54607731795427     
   6.50727108278759        4.70956617679096       0.252225122973316     
   4.84122464773393        6.79234237621899       0.824314193674697     
   2.90691545722488        6.93329724599926        6.41246042941465     
   3.08984658747011        4.77204133780132       0.353616263219293     
  0.683704724572151        6.46923565240481      -4.480197862946774E-002
   6.45543068469327        2.89327163309408        2.71432052314634     
   6.54726102709996       0.667874372747740        4.51190073509202     
   4.67835343134938        2.81423454848669        5.27376405632165     
   3.21781139982116        2.98885810687936        2.83365693193808     
   2.83795028740651       0.715908469861372        4.41585014007451     
  0.704264346041443        2.55944588146725        4.21929485015038     
   7.07254644905307        6.04411172485800        2.57846056491334     
   6.99617337882099        4.45251125315105        5.11754124221561     
   4.70299763158758        6.07262614353270        4.25889821914413     
   2.36709412776667        6.32144740902376        2.81233854932658     
   2.54694118094597        4.54430166788431        4.99391770023243     
  0.714452575820298        6.71660856530605        4.70829530173620     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.897136498395     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.460425780552970      -0.665632756011680       -1.16424190233183     
 -7.554729328662126E-002  0.160886758624749       0.614583574452052     
  0.462563788322103        1.11067319921053       0.881411692915307     
  0.306869027903752       0.438644625540498       2.814418408999099E-002
 -0.351582828580228      -0.963408324769057       0.292047876871754     
 -0.128466167311783       0.196682574352812      -0.654346355479254     
 -0.139143938914458       0.662126882792782       0.161454859485592     
  0.321560915908458      -0.946863879775331      -0.329417106774720     
  0.735437303536264      -0.965180794114533       0.314445054086880     
  -1.47758289192636      -0.177683319228893       0.555865175726989     
 -0.239511309096316      -0.123718725826617       0.395834254836827     
 -0.960239370695749      -0.768531286357190      -2.890054414540940E-002
   1.05325691096873       0.692428628015068      -0.942338437871561     
 -8.831476105484670E-002 -0.430548526812503       0.192097978315140     
  0.897654681404818      -0.518818354630801       4.304866556192324E-002
 -0.198767392208443       0.418259182623818        1.07920899188006     
 -0.537178653811270       0.286634364688421      -0.873824076160438     
  7.252320762332660E-002  0.171575370627520       0.431106960618164     
  0.692076102690194       4.666979345737707E-002  0.852570279257241     
  0.690566626691913       0.538462565742981       0.269575545606007     
  0.860214574782734      -0.165746342438641       0.189333548072778     
  0.313752637037492       0.971018575125435       0.442707968971190     
  0.256801591304450       4.688285581977285E-002 -0.457601858348745     
 -0.197323205909157      -0.848132056885677      -0.158899454826351     
 -0.813703906552793       0.987235158801423       0.465455782922900     
  0.618796351544757      -0.233339546908756       0.611895348246315     
 -0.251737465163430      -0.439914875962666      -0.279059754222799     
  4.617783983504277E-002  0.358932360356356       0.698990152592358     
 -0.468739705170457      -1.486895412044708E-002 -0.288703687656862     
 -0.403156274165289       4.038921561043517E-002 -0.420568009544844     
 -0.446307932704205       -1.32590991515987      -0.540420493106253     
 -2.412906053769560E-002 -0.591503840160498      -0.234084569412918     
  0.587972000798723       0.315957653920502      -0.428825655186694     
  0.306568499530344      -0.235764634216657       0.226702058520278     
 -0.249185437905589       0.965312333329308       0.447258053714359     
 -3.788275006772943E-002  0.143223276116893      -6.843152235088676E-002
 -0.280324983326643       0.469861133775335       6.531941406913331E-003
 -0.128038299806589      -0.277326236814979       -3.02056048281268     
 -0.585996643205237       0.470109418164713       0.285715163665090     
 -0.578891177505386       0.208424822797616       0.395590434198296     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.1385143344328        24.1091344745167       -7.06851729417577     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.20884180764680        26.5013081166513      -0.614291826250540     
**************************************************
     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
--------------------------------------------------
  2.934376831232252E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12117831989028      -0.116964984868686       6.222098848457808E-002
  5.051517009247690E-002   7.80138436839169      -0.253309603225237     
 -4.194057329525929E-002 -4.568050792768801E-002   8.07270069529593     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.51627320724267       0.831648652207821        6.89124217427256     
  0.608313559892801       0.597118070195249        6.77876879887669     
   4.65567039835767        4.70953580835702        6.48042400910003     
   4.73164006176872       0.852592888680690        2.73074998039191     
  0.719638465359686        4.57572054236985        6.70197262269051     
  0.659190563226524       0.579234937737740        2.92160655939904     
   4.83677041758216        4.65646704319473        2.29889687367552     
  0.590598329069192        4.62898523962271        2.90032637350259     
   6.80099239610361        2.74750254433746       0.677121260070522     
   2.68858726535725        2.81134781885408       0.622642877011816     
   6.82287651093697        6.59871647804106       0.447360303416332     
   2.82873395906673        6.73877398346224       0.535693541169796     
   6.66118600734952        2.55488296509760        4.94334509625556     
   2.68716250188838        2.66717308860664        4.68517572212416     
   6.58686547219157        6.49195904262797        4.60243975675049     
   2.75310744255451        6.52851173024434        4.56076872522975     
   7.20635388786280        2.32557189771463        6.87008924995712     
   6.98347298882867       0.686471999939685        1.06245027431867     
   4.60964177283425        2.53916733199656       0.329475985928764     
   2.18482468726550        2.33710818079175        6.55157146479183     
   2.26909784243849       0.822015226649844       0.987321444149967     
  0.743716477272643        3.08880201095691       0.859222259659463     
   6.26915006341464        6.83112960454673        6.51892645706514     
   6.43900209975555        4.71095327399686       0.241327343756547     
   4.83005500714693        6.74861371763457       0.794605993470666     
   2.89720203536819        6.95631584773612        6.44876737327261     
   3.09158098587432        4.73147377945038       0.304771599077908     
  0.652478442903432        6.43122830441075      -1.617317725545872E-002
   6.42733212478385        2.92718159181781        2.69844536784864     
   6.55080719373405       0.613655763682841        4.51318285375532     
   4.68894985209087        2.79481099305834        5.26671800247042     
   3.22810837027941        3.03139181922744        2.81479489136709     
   2.87932470700761       0.717117452532804        4.41290271610309     
  0.703893229158723        2.54147984857421        4.21993005163094     
   7.06451590686441        6.02695021385234        2.59481636186535     
   7.00544598791467        4.46110449534658        5.15881717975236     
   4.69771035180637        6.06670864969979        4.26754830343148     
   2.38675932629111        6.33231303959661        2.83468197099272     
   2.54340662179386        4.56020680061310        5.00491369863779     
  0.666869092218126        6.71064430801837        4.69713744169878     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.841186219339     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.430694892831410      -0.476473839568308       -1.08790153969073     
 -3.180353128999958E-002 -0.104399715138743       0.569961253221597     
  0.402313104543380       0.909027153490226       0.889239099369833     
  0.298771454602227       0.551313814779689      -4.103836276787416E-002
 -0.285465078805416      -0.989933594678301       6.776663226138915E-002
 -0.257509873510320       3.949627023496215E-002 -0.525853844804361     
 -0.235816763139087       0.587487916156983      -9.896418420323347E-002
  0.491564808827119      -0.863084932382360      -0.120774642580829     
  0.555309944510088      -0.724847129516953       0.324684625926818     
  -1.14527049271033      -0.153713551535354       0.603878352162686     
 -0.456775425629219      -0.422823348799724       0.382074819271713     
  -1.12087227854347       -1.32093668590833      -0.174235390548558     
   1.01591737439251       0.389148376579298       -1.15814007890456     
  5.138439659765556E-002 -0.120716644929148      -6.856317348309349E-002
   1.29994068038112      -0.801471753756003       0.123750278600118     
 -0.328557859296185       0.435948771975533        1.27353283020178     
 -0.463831110399143      -0.110858355335483      -0.342120032124344     
  3.177003176777552E-002  3.805669794114840E-002  0.238720542175161     
  0.398976643279322      -0.286458159540890       0.686587680941868     
  0.651831409478320       0.259554534485506       0.233657332458258     
  0.810930705520459       0.171638594558963       0.140937387223435     
  0.366013375764209       0.797835949395848       0.382632223166943     
  0.168470768219604       0.162481552447585      -0.364203992377126     
  0.180133067713483      -0.693284932754322      -5.559253224253868E-002
 -0.408582192965179        1.40321753100082       0.547960323235267     
  0.450768639609692      -0.224849699894063       0.303614034438989     
 -0.428828179698635       5.071349974330747E-002 -0.100071678971785     
  0.112397880441058       0.771108672736067       0.695403648041427     
 -0.197143453733552      -0.274852423274344      -0.230832049883455     
 -0.448231627286091       0.835708625989315      -0.442278049092733     
 -0.379154287997552       -1.17100063408689      -0.416555894921739     
 -0.285921894768588      -0.947131617067030       9.184573680224006E-002
  0.447067055164421       0.314368014293630      -0.313655393051215     
  0.105456695263004      -0.211464234206301       0.193041548367004     
 -0.399514395787707        1.02703554692542       0.513318168172943     
 -0.215661117901995       0.294930759120382      -0.397301236364125     
 -0.102567571479752       0.534288035472138       0.118181033071111     
 -0.252909437232483      -0.348977077881833       -3.26872116746547     
 -0.570222525123163       0.276370591055108       0.291881252566657     
 -0.240668640881472       0.418490636647612       0.532147886734738     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.9879625046189        18.4458649488993       -10.8168780431260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.75883667069475        24.5545249259013        1.85651802949908     
**************************************************
     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
--------------------------------------------------
  2.934376831232252E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86358129393871       9.989906450880466E-002  0.114109651098661     
  5.196223658016536E-002   8.20637260856455      -3.867440294999649E-002
 -4.103020022679343E-002 -4.468895485514759E-002   7.89747253921860     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.52812288028640        1.09841663009716        6.66704070698834     
  0.679950201877442       0.596002821533084        7.01821724438489     
   4.41658051303393        5.32503644465172        6.82106071316338     
   4.30445428970398       0.901376819854492        2.63910693162512     
  0.483434437611195        4.81996791812478        6.68702034798308     
  0.405116111961032       0.740376624313533        3.06076126406511     
   4.56315725461651        4.84993283188443        2.82049567253818     
  0.528451939374769        4.96525838097883        2.76773133805714     
   6.45373464749778        2.88084694063341       0.815591085326249     
   2.43424285566676        2.89990918082406       0.856632549634107     
   6.45284736227141        7.01981667546229       0.768792512051650     
   2.55942456904247        7.05455992089793       0.862019958926260     
   6.35372876360009        2.98860578967213        4.84693391094269     
   2.46343330965196        2.87074936876620        4.77873339535766     
   6.31720594147536        7.03367657576957        4.86658407078948     
   2.55697664157448        7.05916442845611        4.75422005470604     
   6.91135179354459        2.67902774622381        6.84508983648090     
   6.74036288861436       0.886214529740719       0.984983083956705     
   4.49601465128327        2.63774452700695       0.604258522033486     
   2.21829445008614        2.59246725336621        6.73417732892177     
   2.07528588216513       0.779890614204759        1.05102437656956     
  0.637127675070406        3.25020950192616        1.13504760182356     
   6.00099834637965        7.21821394472545        6.77763037643256     
   6.21419586053392        4.88356993672988       0.461117195232595     
   4.49198558311193        7.08248770079944       0.910344499359554     
   3.01419015304547        7.33049675842827        6.75149863366108     
   2.98209284134250        4.96063173775327       0.763861260819387     
  0.575168671751841        6.59611062322220       0.409980692883553     
   6.08224149016812        3.16466407897614        2.77179000446197     
   5.86030930119790       0.620901252023686        4.56998613460358     
   4.46553597869470        3.14663832430015        5.18885315373062     
   2.90888989013343        3.08114683645871        2.75438239607062     
   2.69960322924003       0.874339661287819        4.47656943463194     
  0.469234915006995        2.76856291426152        4.34120905360492     
   6.83025649221757        6.76233577090402        2.81584749301349     
   6.69361855878631        5.09379975833675        5.05512381976868     
   4.54573313734580        6.66793326457166        4.31600331738403     
   1.98858875897759        6.83691091110835        2.85077686269084     
   2.21881691802784        5.07759039588221        4.90928121751962     
  0.361219412546621        7.44139463433241        5.20269987299354     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.596413265703     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.405309890984877      -0.360717371948165      -0.204880012025329     
 -0.955716913804528        1.10589959655105      -0.290756041980948     
 -0.105388722836284       -1.02963050922660      -0.311030645113578     
  0.560274687807776       0.217779848751967       0.445529466135432     
 -9.143493745233511E-002 -0.763903402962921       4.094104179949834E-002
 -5.258830864620852E-002 -0.552902003764483      -0.543014066180566     
 -0.841434919921748       0.698578321927394       -1.01178981099404     
  0.479590687618927      -0.440159025302743       0.592013765922704     
  0.685918995203658       0.824596051225026       0.135890550389522     
   1.74807666767597       0.476725095020676      -0.605125252501520     
  0.466181532490653      -0.233338557656855        1.18341660806232     
 -0.644081833072792       -1.71192941809965       0.106533235066916     
   1.14597796932777       2.601759839136153E-002  1.972325100579349E-002
  8.446922232628828E-002  0.806828067347629      -0.240453339064203     
   1.31707078901930      -0.463696659824132      -0.982676569012922     
 -0.601656197450353      -0.244131699820113      -0.144763728071235     
 -0.459968398441977      -0.397176669790000      -0.622635038298105     
 -7.781548411337542E-002  9.465910087079263E-002  0.696972983625989     
  -1.00855726611185      -0.940763327112296      -1.318116753252410E-002
 -0.261468741323156       4.080113105260286E-002  0.364113173235517     
  0.752988960974886       0.240323560146861       0.974461576362045     
 -0.940802771451700      -4.803056105779412E-002 -0.401851356876097     
  1.394486745549211E-002  0.173767073987250      -0.824617724106982     
  0.218593272683041       0.243530505190334       0.519234480481659     
  0.567376853138204        1.03492294770288        1.77431846000723     
 -0.947968162134319       0.181707079435439       -1.15476198885563     
 -0.841002236859906       0.546816775762494      -0.185435689392315     
  0.197696011802705       0.267344135189506      -0.276292930942962     
  0.506710048147106      -0.868589772288858       0.480192692167492     
  0.363650368356046        1.76297965706086      -0.387357134321560     
 -0.255651952998912       0.186290986768043      -2.316786771668183E-002
 -0.142825335188838      -0.442677618762632       0.869924348396048     
 -3.276745011579080E-003 -0.877390725238227      -0.121119493433473     
  1.066589022929853E-002 -0.299013895385230      -3.324743545590295E-002
 -0.563265472988311       0.586769011878530       0.153682568411330     
 -0.102053475716585       0.276660009765194       9.281398383406175E-003
 -0.433217865255874      -0.239983931984868       0.491548456001569     
  0.593635989221160       0.753130573676274       6.473183473208743E-002
 -8.420909752197839E-002 -0.202858467004340       0.470573782386704     
  0.138433501771232      -0.438941885539204       -1.03242595096357     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.2263493067922       -28.1151874265050       -11.1428844108332     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3690127882737        11.4536660310903       -4.15146256057367     
**************************************************
     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
--------------------------------------------------
  2.934376831232252E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86537992943198       9.272393869087554E-002  0.116781459628156     
  5.201732119739493E-002   8.20712154280025      -4.843484585791762E-002
 -4.104309423206220E-002 -4.470299864767294E-002   7.89995437094051     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.53189711936690        1.09282104876792        6.67848776644025     
  0.683250851902776       0.597087455239146        7.01812988210914     
   4.39889610895057        5.32906711953436        6.81270950880766     
   4.29233868139290       0.893562073359134        2.65434278286142     
  0.472067774819090        4.81984964606472        6.68526222531729     
  0.398714732174137       0.740598975707030        3.05755179908569     
   4.57260020802540        4.84393626497827        2.80951072198076     
  0.523812215636423        4.95415893445618        2.75597449145646     
   6.43791094031889        2.89618561397627       0.826897880547935     
   2.41133013111985        2.89456243126658       0.851411889646882     
   6.47136129931253        7.00388092568092       0.754416458456185     
   2.56206001638606        7.04718937614271       0.888170915157088     
   6.38713073031661        2.99002554997343        4.86399065903128     
   2.45267658046606        2.86065241127216        4.75593812420728     
   6.30317915327805        7.02341216235408        4.86888723957806     
   2.55688897479450        7.06597929545790        4.76736656521589     
   6.90152661280424        2.63727093226116        6.87711728630330     
   6.75681711670896       0.856414879300222        1.01566526187756     
   4.47571633754807        2.62074361644402       0.592247895541664     
   2.23264011441106        2.59413471255764        6.70880405109479     
   2.05242443227827       0.782451307376014        1.08540931539305     
  0.626580410744140        3.28536350134608        1.14417683370422     
   6.01020761183613        7.19366192291557        6.75665661920938     
   6.21772665208622        4.86984363206494       0.480407611096659     
   4.47938416507760        7.06559678761077       0.889584341173129     
   2.99673508006453        7.32691624419751        6.77593866861055     
   2.92727723249321        4.95546305653376       0.762434897738691     
  0.577133809842618        6.59199261849899       0.388202556617191     
   6.12084766458563        3.15987631699945        2.76248892965912     
   5.86128776105574       0.617449084200748        4.58439764501883     
   4.47493157905456        3.15426675357028        5.22798242396470     
   2.91899482250940        3.07416909537449        2.76848213200795     
   2.66235462349025       0.835392558405981        4.48831802724379     
  0.510941322900262        2.74043247630894        4.31884169492875     
   6.85210540177407        6.75626781331321        2.79027270684907     
   6.71164417628174        5.07589031483111        5.05428878541300     
   4.49511561416533        6.64288912125480        4.33116873163547     
   2.00601738309271        6.82269104658077        2.81939164632638     
   2.22845518378974        5.11046181839423        4.90715939466401     
  0.338405729778131        7.44536176420568        5.20003513325441     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.545105564328     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.375069452721134      -0.260365885502256      -0.278172318438282     
 -0.935038978249663        1.01192918399867      -0.182780435256900     
 -0.161485492087693       -1.16222138815933      -0.227518973284182     
  0.615839653242300       0.192331453096910       0.386637766730398     
  0.124787296541758      -0.655478663816962       0.104719019674437     
 -0.169498247407309      -0.777390638118933      -0.623193361470907     
 -0.871448197739406       0.630004432028543      -0.907432962618743     
  0.559265049207386      -0.169191819858198       0.725160209299908     
  0.820069765113357       0.273256736370230       0.110861426891401     
   1.90265770392855       0.508033724687579      -0.551556783429417     
  0.202051724565293      -0.119560767885873        1.23222806759297     
 -0.970309731326898       -1.56839756587741      -0.210613416605028     
  0.696537686343590      -9.980276847009133E-002 -3.142353725576847E-004
  0.542000872030412       0.840767737872651       0.101936867432175     
   1.39234639527083      -0.438792427222111       -1.23592581650013     
 -0.916365360403442      -0.431594716970131      -0.396098597240528     
 -0.342678921276781      -0.252533162488606      -0.783609174118412     
 -0.200657907037221       0.259641304462784       0.561912094920883     
 -0.895492261329522      -0.820524410781241       0.229383835383122     
 -0.473339707520986      -1.667565969626568E-002  0.512206690093661     
  0.842146994185942       9.556450479118682E-002  0.819276825944853     
 -0.838088448896514      -0.325934926513023      -0.642406505452243     
 -0.147252913300312       0.178594150052176      -0.448079600764468     
  3.203520154943068E-002  0.479205617200571       0.345146510883458     
   1.01717279624394        1.01684830948069        1.87340476805718     
 -0.942136660542611       0.244152851215925       -1.03694199545452     
 -0.533268847193209       0.622124886652152      -0.200884336435387     
  0.145287385312302       0.244626930113255      -0.316350616617757     
  0.214918264185143      -0.720809382039554       0.602434374385002     
  0.182659558819899        1.60758268380628      -0.469132987708880     
 -0.306552842753337       9.046294540434613E-002 -0.295689678484645     
 -6.782139796298343E-002 -0.456783941999032       0.764930501153754     
  0.251260137874992      -0.665900435202728      -0.162243145351102     
 -0.273925599061666      -5.023897874977572E-002  0.156660930602388     
 -0.806758257743084       0.515075731717181       0.376159192946659     
 -0.224724747840460       0.349536343060197      -6.453636439459412E-002
  0.291020418167957      -0.124942661490958       0.445861439052399     
  0.578593795793287       0.775067263768428       0.205776553246001     
 -0.216528743162530      -0.320978793877679       0.570345678236431     
  0.284170506803886      -0.493866114153990       -1.08872951164504     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.0398206277986       -27.5085517875656       -9.77759856574736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.89001902318864        14.0067749954660       -3.73858771329291     
**************************************************
     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
--------------------------------------------------
  2.966114251067659E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16176158462385      -0.263733520905729      -0.174611708379743     
  4.999142985228525E-002   7.93431781408787       1.070634288284580E-002
 -4.085874977366204E-002 -4.450221578209963E-002   7.86447184101451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.09068382145442        1.75964267159494        7.04535200371357     
   7.14758449888958        1.42097435971199        6.77974389607511     
   2.81274808032398        5.77076496105302        6.88099208740522     
   3.05571190149554        1.91626175712655        3.00801183353789     
   6.93509093720298        5.38712128824517        6.89831429107353     
   7.15168198267833        1.46561845294613        2.93398817441450     
   2.90829834494341        5.78290160185552        2.81490658282349     
   7.02001243097814        5.44260697197016        3.06937398771255     
   5.05254682221654        3.53472232304528       0.951456382452214     
  0.855303796377187        3.71254696903479        1.07312175863457     
   4.93869162860117        7.59477371273411        1.04300886619618     
  0.918496889658993        7.76415569178945        1.13402203799923     
   4.86604711099876        3.63771507434471        4.92649077614928     
  0.865694346593413        3.76719784946852        5.03069766894745     
   5.11698139658874        7.48725725160286        4.92735365294172     
  0.992592312022975        7.77890595222859        4.94749921563959     
   5.16117600825164        3.28230487775612        6.84459497500472     
   5.29169148873139        1.55455209818697        1.15138165279275     
   2.95644424530665        3.36871765286885       0.937450309140686     
  0.499946698572619        3.62283497114167        6.98017581292907     
  0.429778733894749        1.82092043232431        1.32200660797232     
   7.04540159913911        3.83000811768692        1.17498259397965     
   4.63961582734977        7.74280382692511        7.03237760068644     
   4.54941995666402        5.67239804896089       0.720610453038336     
   2.85824465522937       9.143554425391126E-002   1.45093121850280     
   1.34483765515806       4.036058252462776E-002   6.91231358600563     
   1.23148914488974        5.64029639473217       0.754716959651865     
   7.05629016054317        7.09665299414275       0.549268479883548     
   4.67468536994714        3.87041788812647        2.97615634702298     
   4.75153336536741        1.70187715874810        4.64317721157624     
   2.73208154611338        3.83128875465513        5.36941203647067     
   1.25895663474822        3.98249851306455        3.06210801119174     
   1.17193277222932        1.80179840740493        4.82305886470877     
   7.30155964521721        3.19444310959463        4.62348074573797     
   5.42153305780540        7.29934788172055        2.99594033707469     
   5.46432327127972        5.48926081645807        5.20759964821360     
   2.99892024642437        7.29762249644602        4.65241560531588     
  0.578634106057788        7.48027082750653        3.03270571961019     
  0.542455505920356        5.72370258286083        5.37867379354817     
   6.99779655886470      -0.236575779073667        5.23711248476451     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.027643011264     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.305618057194384      -0.406546316850186       -1.10773224851657     
 -0.582687326373373       0.587724205255202       0.856912054879270     
  2.207696594293255E-002  0.196226311063482      -0.276187154415026     
 -0.522527414251119      -2.431083519231922E-002  0.380898089995101     
   1.00627150175024      -0.607681685577081       0.770107943025625     
  -1.00801714956266      -6.123248014108140E-002  0.322104989411763     
  0.291564809922586      -0.405187970623962      -0.335970953230051     
  3.824612909927981E-003 -8.659074498316430E-002 -0.129567419250030     
 -0.327944340235046        1.32665820808452       0.645181947780771     
  0.498495176436431       0.982610286835704      -4.228712921463133E-002
   1.08111042607891      -0.682539066458971      -0.128395559679391     
 -8.658706264330469E-002 -0.759824237385450       -1.40778031450837     
  0.590379379592319      -0.390249164262304       0.296465543101568     
   2.01402479812672       1.329088090846525E-002  0.608016769639403     
  -1.59941741109314       0.824225743532814       0.599918422381957     
  0.219098507101695      -0.922489614807859        1.16079985793957     
  0.433224906677340      -0.135554540997652       5.268000700990799E-002
  9.628727979984619E-002 -0.291805242415108       0.520961116248912     
  2.578651815205696E-002 -0.516114266908565      -0.309256740518218     
  5.375612728121875E-002 -0.936599857028349       7.672415852942717E-002
  0.377539972164174       0.238050326525292      -0.521573630855565     
 -0.627657589369185       0.308251319241198       0.539298585270790     
 -0.251980290185398       0.400412141032533       -1.53970031055597     
 -4.989544922206695E-002  4.120258862106620E-002  0.687595751385215     
 -8.032575170508861E-002 -0.233413734192457       2.206295748006470E-002
 -0.445593779746546       3.786487266888783E-002  0.515832749730121     
  0.321482031517298       0.218906540450208       0.816785207913391     
  0.653990008052413        1.20344197835816       0.787596306536018     
  0.206032876470288       0.368613401211990       0.166079980299286     
 -1.755964012672730E-002 -0.181576598423635       0.144089519716803     
   1.20461490453584       0.598979131032331       0.131258921188314     
 -0.235643853027458       0.155083158514526       0.168810197239507     
 -9.299746072536338E-002 -0.243634262006074      -0.540999374685660     
  -2.93095274994029      -0.177191124355045      -0.973815735764429     
  0.102358615179065      -0.122144526161974      -0.709953414390000     
  -1.01294308560985      -0.422339913105879       -1.12514657131544     
  0.657646916936688      -0.260154042386627      -6.359380965311504E-002
 -0.262004027485075      -6.903597854830013E-002  0.599262996716202     
  0.365771409137129       0.135571974864292       -1.04495959205058     
  0.205098325382949       0.305463246849214      -0.605969687365637     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6370200802365       -4.81009146695050        2.54584051994812     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.8341810059916        8.89136835191071        20.2267035077064     
**************************************************
     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
--------------------------------------------------
  2.966114251067659E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16022107386001      -0.257092150475125      -0.164123394910980     
  4.998971485027456E-002   7.93533212731339       1.227871323424315E-002
 -4.082138693006870E-002 -4.446152121026136E-002   7.85728025945715     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.08943161045970        1.75540748914613        7.04530732826667     
   7.14010754669927        1.44505111949499        6.77873559865585     
   2.81549416297374        5.77524783103030        6.87889051096433     
   3.04391687374218        1.91297968683215        3.02484580432842     
   6.94212274660004        5.41182908396914        6.89344621374677     
   7.15689885596372        1.48179869038088        2.94573719694523     
   2.90530367990926        5.80706189659441        2.82361111365703     
   7.00445751349164        5.44588196388248        3.07682848446027     
   5.06197233075686        3.56308969515688       0.985980062153428     
  0.850595501990952        3.72876344519259        1.06941851111023     
   4.93904929676091        7.59214152211693        1.07218017961864     
  0.931776063093993        7.74987257679073        1.15066383295780     
   4.85893549090982        3.61702138783669        4.93214789552536     
  0.865708949062794        3.76982199486736        5.03770379830584     
   5.10464894251222        7.50263408026181        4.92398832535097     
  0.971277176076145        7.78052462333943        4.94998569833735     
   5.18512332984979        3.27082504055029        6.83256995101307     
   5.27496431016582        1.55533030837138        1.15102097856923     
   2.96299310892588        3.34807278133358       0.961127291481952     
  0.428978095824955        3.62634535225798        7.01318550248325     
  0.436824011643025        1.83886978490811        1.31338370594726     
   7.02746657903015        3.83986674656975        1.16594900455002     
   4.63303596784330      -0.176618162152597        7.02710237623929     
   4.52967961864192        5.66081852967320       0.707383301078688     
   2.86469592792907       8.148034918986187E-002   1.43735807803156     
   1.37951484227371       3.613154256188683E-002   6.94404076013354     
   1.18463615174418        5.64271491298774       0.759197388378991     
   7.06734115055464        7.12229417188975       0.522823721144069     
   4.66087260437411        3.92442945400777        2.95585910691098     
   4.74268849110553        1.71288769719877        4.64866089924618     
   2.75718541201324        3.86367666373276        5.34736254533213     
   1.23177201435408        3.99332753456757        3.09736384694786     
   1.16023941028322        1.80085749094714        4.74918863356314     
   7.29814662744964        3.19919960894088        4.66525731594930     
   5.42143281719402        7.23574471823427        3.00159056656531     
   5.44094578107259        5.47771444612140        5.23690886354666     
   3.05790862413691        7.23911323756378        4.67301396866196     
  0.597834052561766        7.52280481048233        3.02693870142377     
  0.507262931715559        5.71464933965844        5.34589432696759     
   6.99872665633737      -0.193307785720297        5.22706895254925     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.064276666650     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.552160443169623E-002 -0.422692032263981      -0.773219656873077     
 -0.853611018258739       0.523557643881758        1.19971723206893     
  0.185310793031080       0.301507395754686      -0.252811423094135     
 -0.601036863229004       0.152708989994492      -1.186627662341635E-002
  0.745575195047821      -0.764908958323786       0.780270160574642     
 -0.799277944348112      -4.631953601768445E-002  0.154833879709348     
  0.308510964538279      -0.754276285786242      -0.298648422776786     
  0.174011351217247      -0.190445461761686      -4.517009210270018E-002
 -0.530422373284668       0.937423815933974       8.121132722804433E-002
  0.452323029491844       0.760999766450888       0.309428278307546     
   1.12817475077927      -0.621486070677415      -0.666084447105993     
 -0.269854383294976      -0.364373110719275       -1.80498252529479     
  0.781440781816634       0.346380722530036       0.264423098758431     
   1.90112749811634       7.015440599833742E-002  0.511008509070985     
  -1.24487066572719       0.459114699962122       0.891406715305873     
  0.434222792348139      -0.920034684486126        1.23068526894669     
  0.250682353313635      -0.209138388977844       0.328441529239234     
  0.148603791776647      -0.143621885081136       0.783006772345476     
  3.107981094564443E-002 -0.423953456890508      -0.416743006503263     
  0.638228548240106      -0.800585053354733      -0.469244851824941     
  0.333041798919248       6.803584799646406E-002 -0.350568570976761     
 -0.739905638496762       0.309160291747811       0.793225717796548     
 -0.451189198656310       0.421245241796279       -1.54379356915345     
  2.799344141691201E-002  0.194697661411416       0.724398340324660     
 -9.724783615308157E-002 -0.190850650109001       0.286770645847169     
 -0.548066708705263       2.672427209348230E-002  0.189938250325552     
  0.564457115374253       0.232972662162956       0.774779445697822     
  0.708706889623954        1.26757101826285        1.11463413318288     
  0.341573453657453       0.100936012654717       0.703893890239444     
 -6.867387593816258E-002 -0.473037010011734      -6.354350868983136E-002
  0.674503097650528       0.332098613693326       0.280567306444618     
 -0.202738304054932       0.213492463894707      -0.292720167085645     
  4.846395347020942E-002 -0.213520497935118      -0.140565409020085     
  -2.95292376025725      -0.298531708522276       -1.14951809613198     
  9.057408492299437E-003  0.189606227814814      -0.693848010555260     
 -0.952192089642559      -0.272318001512604       -1.25438910162148     
  0.292954048029590       9.241013880816694E-002 -2.892091209904232E-003
 -0.379378845244707      -0.291216342935404       0.583187484266809     
  0.567917004065377       0.325586878519017      -0.942994570514729     
 -7.776894338577665E-002  6.333829627970849E-002 -0.825081154595266     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2801526949760       -1.74267791275450        6.92350299710062     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.6258526439592        11.0331821455541        20.1240538743829     
**************************************************
     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
--------------------------------------------------
  2.966114251067659E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05457790674260      -0.138887148015786       0.112894359315681     
  5.093192150041797E-002   7.90204449984918      -0.211024971479505     
 -4.190061428858245E-002 -4.563698568320303E-002   8.06500940484697     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.63561485684697        2.00188657663783        7.12883219311740     
   6.80408154105611        1.78372948727303        7.89199071752983     
   2.77059954058725        6.20433775825351        7.13780960260845     
   2.59210872703972        2.24435422071988        3.19009979950754     
   6.67278589238600        5.59182865981420        7.43893390271609     
   6.63476602179339        1.63744219382420        3.75486687580226     
   2.62521374052398        6.01455994054202        2.91864196150477     
   6.72755718598128        5.59564979223927        3.66704895584248     
   4.68693185222374        3.88575999500192        1.42019297069116     
  0.746537315524084        4.06792245591305        1.31125140330100     
   4.65067846308293       3.916042004586630E-002   1.67208562846908     
  0.630878832345141       4.883848622121535E-002   1.38905449450203     
   4.56598351212643        3.81722108296233        5.36061895197036     
  0.622960252105429        3.92787520758607        5.38390396129905     
   4.72983496381494        7.77265200403730        5.28003929328427     
  0.650376543695512       4.520287213437331E-003   5.44420246990411     
   5.00340260487981        3.43717167453519        7.34517678609128     
   5.10845794716244        2.09513748840346        1.76416197199392     
   2.84996114991436        3.70964057139239        1.00915651609457     
  0.371064545195289        3.70454762346576        7.60717150866623     
  0.332107203451023        2.00516869717725        1.71111495844588     
   6.65092956701676        4.42156254238440        1.67989964156617     
   4.22865423013918       0.133884628777986        7.35149838478194     
   4.47265824067229        5.86671688274924        1.02611639217733     
   2.83186974346702       0.556696756159963        1.85739528014326     
  0.937509219887898       0.426566754292901        7.31309429331980     
   1.11140572265652        6.05318513393172        1.08300619213242     
   6.50608605927749        7.54112392581656       0.937232932805132     
   4.27870475697821        4.34026450127003        3.49162146432675     
   4.16200701132537        2.08713600560124        5.01803307212034     
   2.61819083047707        4.19312173755039        5.62929094965532     
   1.04292545398974        4.22116334309622        3.15777679453767     
  0.911660961679704        1.98310720378411        5.14924952744447     
   6.63119996791945        3.57818595176266        5.04577061899395     
   5.03819940426475        7.33921737828155        3.44157328396105     
   5.04492225208908        5.69518294612221        5.68631027197293     
   2.73796869648939        7.47876611970536        5.01022900755778     
  0.294572860523314        7.58091664574876        3.30940447122061     
  0.384896562807845        5.90409931571594        5.58944629401383     
   6.60972281745080       0.321378214104887        5.77363999127891     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.724392759323     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.936072203452554        1.05931577808053       0.229794917802964     
  -1.10582534275116      -0.264358324107012      -0.583598663487387     
 -0.105655475267636       -1.25996131928285      -2.297676284745897E-002
 -0.288126205502148        1.11256100599686        1.25231018027704     
 -0.784890857218581       9.154573854867942E-002   1.10138266474000     
  0.598063465280086      -0.268236211096072      -0.559314059713518     
  0.895115987516426       0.473259152215476        1.46657965026307     
 -0.423929206259971       0.723537840355744      -0.639287342848901     
   1.06281427246757        2.18880542545831      -0.760641215688463     
 -0.546790236924222      -0.424402047591506       0.613140616479677     
   1.19233475114350      -0.711136899673603       -1.40900457334069     
 -0.384041738974497       0.348375218875363       0.720875685966742     
  0.638480223610043        2.03543535438476       0.618187969183915     
  0.456533004721064       0.235274011612119      -0.161430377565194     
 -0.579239013518030       2.115239248443769E-002  7.179167861514371E-002
 -0.404193655346199      -0.253805110946602      -0.856576356633369     
  0.218879540769518       9.256664131822087E-002 -0.304274627463812     
  0.300749638803726       -1.71744664027380       0.517598031816560     
  -1.05271726244156      -0.672432573010793       0.318503921610203     
 -0.455238495957782      -0.160959193918710       -1.92150578932528     
 -0.254254251575130       0.129647214633277      -8.752503731213489E-002
  0.118082844373721      -0.800060546718120      -0.662377194887847     
 -0.133714124153784       0.547309294299031       0.578882708117582     
  -1.23398022037408       0.398940933449068      -0.273369604158434     
 -0.690036718066384       -2.02819480437091      -0.926723867231676     
 -0.257391279311246      -0.879975344242157        1.16404541239124     
  0.212209707103095      -0.126804512336942       -1.11009656350047     
   1.23956283237160       0.803429482615463      -0.238252630401123     
  0.149704580131751      -0.674512213463693      -0.476577426081108     
  0.218441641958320       -1.75588572531287      -0.119431608294717     
  0.185870281697343      -0.129282469563997       0.757945258469728     
 -0.150609021349529       0.304429613856358       0.830080880420430     
  9.193114470858801E-002  0.374000131777155      -0.359956561331185     
  0.340628760012595      -3.168678049057736E-002  0.310615667735156     
  0.181830723700620       0.977557438484373      -0.520761901389036     
  7.385924067412349E-002 -5.258992916655762E-002  0.679507522245284     
  5.632037690808103E-002 -2.781148592367477E-002 -9.637233147658494E-002
  0.389114845366887       0.387433015733891       9.109872493875361E-002
 -0.443047670307039      -0.112320282284337       0.360040901754886     
 -0.235760744111411      -1.002627179459378E-002  0.377640595145266     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.9807894085920        23.6245593130753       -4.91701688865260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.84964988514234        3.59963973581433       -3.79831040032199     
**************************************************
     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
--------------------------------------------------
  2.966114251067659E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05289648005469      -0.125118905901180       0.106484905654013     
  5.088717343027822E-002   7.89729582276324      -0.208157496239060     
 -4.188428737430139E-002 -4.561920286150959E-002   8.06186680850507     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.63030311915615        2.01796568032794        7.12246399332456     
   6.79772023984880        1.80607294381589        7.88269948644931     
   2.76296786190977        6.20178295198366        7.15122273347500     
   2.59748370676182        2.25020917316257        3.17869545226017     
   6.69312837560011        5.60547698427678        7.44615127813985     
   6.61838729471114        1.64519368175591        3.74129375842511     
   2.62427553792466        6.01139856260068        2.91920717326419     
   6.71883546852318        5.60951870468103        3.66236525048043     
   4.66059365309420        3.91064146454420        1.43372677505687     
  0.739111905505931        4.09222211091885        1.31034125109643     
   4.63087826645021       2.389001544737274E-002   1.65846955638684     
  0.634238958264151       4.758475786571181E-002   1.37426482127291     
   4.57953574781415        3.82185816790247        5.35225977339661     
  0.628513037265713        3.94847753192796        5.36915805449662     
   4.66905124628214      -0.100823014350665        5.48485668988298     
  0.649929273029392       1.706308275090605E-002   5.46245233524570     
   4.97588348053390        3.44733094907281        7.35466880257641     
   5.14438964673443        2.10378570129912        1.77345500115235     
   2.80259511521140        3.70279016929776       0.980538842187138     
  0.359085625685332        3.69313586110622        7.63178449539567     
  0.356122814001573        2.02220898874900        1.69426334079667     
   6.67163605327817        4.42520217882346        1.67559031231856     
   4.23986714932184       0.157099715085387        7.34951174320534     
   4.45496291279865        5.88082909843166        1.00921374456044     
   2.83367010428483       0.562414843245610        1.85397776663830     
  0.921285569987793       0.457848286598267        7.32884361087719     
   1.12958206274308        6.06761410376316        1.11847965561106     
   6.55410897114656        7.53805902950235       0.915712216244302     
   4.25711126727397        4.28890249314770        3.51633623342136     
   4.13236220336773        2.02024845587646        5.03331329563833     
   2.61760762164893        4.15403154516496        5.58417438374991     
   1.06141872707448        4.20371615826620        3.14677537824386     
  0.926345018169044        1.97672071735683        5.13805107654823     
   6.64532118940627        3.60295859728814        5.06430318662049     
   5.03472288057124        7.32095602181945        3.47896230475111     
   5.03476944150260        5.71332800123103        5.73747087536230     
   2.75624051819131        7.47452735737770        5.04761705572542     
  0.293907943757887        7.56077647666518        3.37027727275264     
  0.390317682929958        5.87906717382933        5.59388791161020     
   6.60943535608828       0.289853197624051        5.77058794698375     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.642357811463     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.972688598564267       0.985960133669358       0.169735972821337     
  -1.15222900594111      -0.351157647905484      -0.517585344584996     
  0.212724109305751       -1.18082748038494      -0.330008577694859     
 -0.458930033923495        1.10583803052113        1.47975981055155     
 -0.968145620516496       9.727118457442341E-002  0.902127022571657     
  0.806007421786324      -0.262490402546817      -0.402070530515925     
  0.860406590635524       0.536915351090540        1.85508380678401     
 -0.290105023860523       0.769838571728260      -0.455786449537334     
   1.21657969015003        1.55792666207939       -1.03904184474827     
 -0.463565742958544      -0.828458466618361       0.861325971248717     
   1.89613545489546      -0.463741777728871       -1.46808472940732     
 -0.486297404436086       0.837249479394646       0.847783590608243     
  0.236674112958301        1.12858181050033        1.09424893865418     
  0.556813240802932      -0.372606769157541      -0.168116785092728     
 -0.544859160211897      -0.107654152248910       0.634088304390942     
 -0.413965425018700      -0.332271218793599      -0.840715690142487     
  0.275266732259619       8.851619660082527E-002 -0.423686702930279     
 -7.622130630598417E-003  -1.54578680744981       0.457689628342914     
 -0.574613239524386      -0.400246047949491       0.538075175418212     
 -0.441052098471309       5.299364093965770E-002  -2.39864441050356     
 -0.411203756872190      -0.166289953595416       7.176986830403455E-002
 -2.303905586080523E-002 -0.618141089591183      -0.550141709177274     
 -0.214624425166948       0.436443275136854       0.680267465180817     
  -1.16285194456310       0.315132524324251       6.546274132231962E-004
 -0.917125742952865       -2.12557035069430      -0.981170867429011     
 -0.219478217142336       -1.08742377692047       0.944946918138617     
  0.127921169358565      -0.273325667622928       -1.31440449508871     
  0.830584929961469       0.796556624024687       4.702844359175442E-002
  0.313498659481235      -0.296238576573321      -0.925477344213384     
  0.752501849550342      -0.730503873418537      -6.949078233772661E-002
  4.783488730296460E-002  0.172787071779159       0.999270974239246     
 -0.225021247323184       0.536413481844834       0.954381899754170     
 -8.531588658264345E-002  0.574695472620062      -0.329069981581305     
  0.254173985138374      -0.195941426657424       0.155569252150742     
  0.167008567423145       0.902443761539114       -1.09348607196488     
 -8.938743415459846E-003 -0.233367049793076       0.308034616409347     
 -0.346832022512896      -0.172989429320861      -0.218927216858125     
  0.402509039458710       0.415169870735189      -0.294418421450603     
 -0.350365003344264       0.208435631491819       0.450857024128138     
 -0.149394737896330       0.211149008405098       0.343997988928515     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.2979732482982        20.5081207897257        3.37409242335081     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.43648417888035        2.93309232685053       -3.80583655720063     
**************************************************
     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
--------------------------------------------------
  2.966114251067659E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18817559066088      -0.186715083746368      -2.907568557867138E-002
  5.013047038169172E-002   7.91606828244163      -3.855104470621323E-002
 -4.164965553779444E-002 -4.536364837987276E-002   8.01670498933360     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.70657053839523        2.24600290563555        6.85974190584781     
   6.80521498881893        2.10490427395404        7.42718458570267     
   2.58401953999393        6.22255287453115        7.22709716375270     
   2.58108143016481        2.45396465516898        2.97640675137729     
   6.83900876078695        5.94502167191978        7.27610929455876     
   6.82775680703179        1.96269336788902        3.45195337610393     
   2.64058636361980        6.21225287317696        3.19712590897031     
   6.52076943633995        6.07842062464784        3.28083539091083     
   4.72397366832163        4.10734814700183        1.13648530419473     
  0.532857771712698        4.20804664492678        1.22751485749170     
   4.71909756692512       0.373803798153003        1.23463854553902     
  0.527554227686852       0.218739672428024        1.24044567910823     
   4.78810263598366        4.21594786756313        5.12995625671590     
  0.652671382258429        4.23354506921279        5.09487657940245     
   4.55732101951166       0.242033992295212        5.18386242081461     
  0.602073572609158       0.246995654336471        5.24393985407871     
   5.18094306158149        3.94319635220782        7.02454427862499     
   5.19579695515300        2.21163181871748        1.65381774524133     
   2.82753673379157        3.74425873598385       0.777334322488363     
  0.285336774642808        3.88009210590626        7.16290577852527     
  2.223798916127685E-002   2.40095631821145        1.52861908058157     
   6.66239649127538        4.63843064197870        1.37563230129038     
   4.30684446496353       0.353465517748252        7.18032704298464     
   4.21136936580335        5.93664151324513        1.14427704813400     
   2.55627860590659       0.479285474556585        1.54231056452645     
  0.752951304911493       0.615824901707448        7.20509567496673     
  0.802953376404383        6.04194963587419       0.726098894212267     
   6.77808594363334      -6.690616567869045E-002  0.801063025813413     
   4.22960516930481        4.57311402719756        3.22600584639778     
   4.24211723309018        2.19052380856982        4.86286745173292     
   2.70258852512249        4.48225533092118        5.57705729273583     
   1.10444543533569        4.47886589036046        3.08883792883782     
  0.964989825283353        2.18457573378095        4.73654452520496     
   6.63941047263228        4.05962860294617        4.64127520202762     
   4.92571915439496      -2.806536454297739E-002   3.19116694215196     
   5.05803437468751        6.08977995802481        5.39530352465146     
   2.70072665442157        7.71256619927929        5.11617384247718     
  0.202811990232630        7.86915041123537        3.32386454323042     
  0.441754801769637        6.34800575668757        5.61246697897333     
   6.57153114071012       0.642005092627457        5.49375985715260     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.951624767877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.805114730706810       0.287582147641755       0.364867137505690     
 -0.101504200575698      -0.857987399370791       1.540030194222924E-002
  0.444584474889432       1.359153764545877E-002 -8.484553405627253E-002
  0.649517365546047      -0.259256454628405      -6.530550610133488E-002
 -0.196491456504387      -0.108043768681573      -0.299946938712167     
 -0.509151786119342      -0.211802714098347      -0.439963878600023     
  0.243131999061576       0.979499397593717      -0.639780685373577     
  0.418646127767805      -6.216982524261652E-002 -0.440916035762259     
  0.182001654048056       0.502202078713810       0.380180362959009     
  5.867876995758402E-002  0.525151108678148       -1.15025236633493     
 -0.784144518186561       -1.66434507332600      -0.388374654353902     
  0.427765735307994       0.577709292476321      -9.361682650693712E-002
  -1.85369420668333      -0.383168542752279       0.266558059726076     
 -0.221544337600859       0.487728993176564       0.895052907289771     
   1.14191279124407      -0.611637378526095       0.660890969363043     
 -0.278942661985671       0.671347104597894       0.331511930791246     
 -8.267727826918421E-002 -0.398934638758262       0.235165679012609     
 -0.453951253846220       0.855304807039681      -0.801616754475175     
 -0.198799103656279      -0.752000751903051       4.819798982733857E-002
 -0.134614154164953      -1.594689573912656E-003  0.354337218103435     
  0.859748738112055      -0.552897186917814       0.255935295251635     
 -0.449899855634095      -0.275089836114890      -0.112906612137856     
 -6.971439948052917E-002  0.508120375958304       0.559641183853389     
  0.189116332187207        1.76186386523017      -0.932736313806711     
 -0.667679014814058      -9.023800487570184E-002  0.155394928737174     
  0.541517669720606       0.274521478664390       5.618749280781557E-002
  0.487780450041957       0.988663275394821       0.472070128398510     
 -0.107446007601724      -0.253329939809541       0.411441604628240     
  0.668576613928309       -1.18659944872310       0.899833769122991     
  9.355457291464804E-002  0.481852163363726       9.079532917879542E-002
  0.662203019351465      -0.355301690637065      -0.114948285089903     
 -0.370067554609634      -0.184860568878664      -1.841681217430413E-002
 -0.163718244609001      -0.274859023921020       0.467640849700300     
  0.640611431753518      -0.541064414982088       1.053261646981711E-002
 -5.882830346418225E-002  8.877129743015968E-002  0.631420401827703     
  0.155807419016258       0.941396910034323      -0.145118876252654     
  0.397083308582099       0.436543895826843      -0.372953996932555     
  7.256981645741807E-003 -0.132202701842694      -0.972264427648946     
 -0.558060936625375       -1.04746988216871      -9.953816488457680E-002
 -0.189512365366777      -0.237491350513710      -0.328599426021048     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.4871408633263      -0.139465314979451       -30.8160753711794     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.41265331606109        6.28128810318398       -2.89712304917876     
**************************************************
     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
--------------------------------------------------
  2.990266834959116E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18860904453708      -0.185218120491937      -2.433407302176682E-002
  5.009812929184441E-002   7.91131381278999      -3.809526006826382E-002
 -4.166687122159236E-002 -4.538239922465764E-002   8.02001865559068     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.69454567063799        2.23429756051315        6.86770346128592     
   6.80596896703601        2.09962968817571        7.43937813805640     
   2.58952852120418        6.21816283001169        7.23386568640583     
   2.57429282162432        2.46689996574813        2.98361008820980     
   6.83549601416951        5.92218273361217        7.29449087738241     
   6.83116469551300        1.96100588952000        3.45184673633409     
   2.64358309628162        6.23597633839784        3.20012521567247     
   6.52042396751991        6.07138670353780        3.27846956869019     
   4.73248708000585        4.10704556291350        1.13240681331902     
  0.526818158639293        4.19250312940889        1.21415652632641     
   4.69823564736606       0.371718295948182        1.24489190697322     
  0.557607284358796       0.225163798089502        1.26379805990023     
   4.76783660369217        4.21994071863754        5.13052198269494     
  0.646192577354096        4.23387134502548        5.10024307000121     
   4.56855385741637       0.243065499781388        5.17114932049502     
  0.589975338122801       0.234343534523867        5.23924860416880     
   5.22028908231234        3.93505525303330        7.08413990913065     
   5.17202814495137        2.21163293901338        1.61637441364290     
   2.86008030497622        3.76664815300680       0.785798326240435     
  0.269318318860029        3.90568215504654        7.17198262558055     
  3.970384258952252E-002   2.38901846791829        1.57423724770906     
   6.69698627561321        4.58101934657155        1.37929759380319     
   4.28485005841676       0.325251010440370        7.22727293231409     
   4.20817035110481        5.91559528840421        1.17153586754657     
   2.54545118056290       0.452602052764689        1.54829778523857     
  0.799452993575605       0.642209655654121        7.20783948352069     
  0.815175676215309        6.10448309018295       0.753358379012522     
   6.76609300488386      -6.141419483522448E-002  0.825301130145343     
   4.26279042445519        4.60186368900835        3.25851588816651     
   4.22489521600668        2.17153916948696        4.84804040904637     
   2.73775659765877        4.47351080001410        5.52713649533041     
   1.10090551208673        4.45408168113280        3.11956201441156     
  0.974760544190506        2.18468019557116        4.75453319267621     
   6.62678176005450        4.03474735388160        4.66122381891946     
   4.93755956832382      -6.341416157048119E-002   3.22244307638285     
   5.01315863138569        6.07513065414437        5.39601065720733     
   2.72219711235804        7.67524636170960        5.15762676888463     
  0.178632113063041      -2.133144749710054E-002   3.37828821763376     
  0.456391468974540        6.36692565145779        5.61762887270694     
   6.58419778380982       0.664755228777443        5.49530918259449     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.945542664536     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.641927550257838       0.173782159093827       0.220561382653137     
 -0.169124091587104      -0.950914658866086       4.236485352167314E-002
  0.509334947575846       6.468550519057295E-002 -0.162009511385485     
  0.618588455297131      -0.191192340342303       3.020379698922426E-002
 -0.177020527351529       6.051686712542014E-002 -0.265043715355940     
 -0.615510851615345      -9.953209914405166E-002 -0.376802866822012     
  0.159221811774528       0.603336975431533      -0.524092652897245     
  0.459076251121870      -0.309026052094986      -0.413148891536959     
  0.280668909648284       0.318494474112827       0.473051264930858     
  0.375373510447360        1.12315497332850      -0.626603909186011     
 -0.606055025497394       -1.74465491034670      -0.397002686011501     
 -8.304407468735982E-002  0.543689443342919      -0.346498427794116     
  -1.60640832154866      -0.552828941496442       0.495987306315150     
 -0.139478647849993       0.430968094964600       0.870072912662109     
  0.885579296184212      -0.745662124891716        1.20398638179862     
  9.322462089863792E-002   1.41595459982303       0.667362144709899     
 -0.303329345066594      -0.280428796307479      -0.304170484894086     
 -0.309020094420586       0.769050209252957      -0.478934789465512     
 -0.642980864915937      -0.902562016221331      -5.863391576215293E-002
  5.383907972209482E-002  2.508754485035852E-002  0.342049487579964     
  0.984750224666927      -0.635055870565445      -0.138791489730192     
 -0.651281087020543       4.899946437979875E-002  1.157730118977640E-002
  6.056987141962695E-002  0.602119641808247       0.250992311109145     
  0.309303970679574        2.01585481352255      -0.950222578770294     
 -0.481136794314231       6.010888510473051E-002  0.315483135127645     
  0.340400299467509       0.250395542575418      -5.179296730320736E-003
  0.291525734665730       0.204406214975930       0.468561254911423     
  0.206934812395113      -0.344144569028276       0.368219616140946     
  0.618262172970290       -1.28596684603645       0.509773039743759     
  0.123683743073295       0.583625197577464       0.189711114067638     
  0.397287085549448      -0.354160590282506       0.247798457131371     
 -0.301966467361567       5.302483710191358E-002 -0.467123724095507     
 -0.168790526696400      -0.329665774098535       0.461598578322652     
  0.650503037488008      -0.332393409539497      -1.762582141409065E-002
 -0.156870282002674       0.310893973226230       0.167004289302738     
  0.565812192806894        1.09432932394971       6.826945407126882E-002
  0.237171633800577       0.616973981328519      -0.614295042909136     
 -0.134514099838887      -0.342965175317200       -1.07721498640813     
 -0.764720691197935       -1.63291833150035       5.651193568761822E-002
 -0.274807284278807      -0.346271627289077      -0.260290862797394     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.7015587374983        1.52375025707017       -32.4853998220423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.20109638312733        6.19478042729175       -3.66701590522338     
**************************************************
     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
--------------------------------------------------
  2.990266834959116E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18617368262803      -0.185132381623087      -1.906491724133736E-002
  5.006620123111676E-002   7.90716069476558      -3.698438084760798E-002
 -4.167720751319645E-002 -4.539365722648465E-002   8.02200817985957     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.68190519950433        2.22268288301040        6.87476166365802     
   6.80404404259466        2.09127968543212        7.45046796741726     
   2.59459812798164        6.21393905966759        7.24018305126083     
   2.56802745641634        2.47897730537201        2.99063895924930     
   6.82722998244639        5.89769644907997        7.31234738841416     
   6.83109250461179        1.95825887719524        3.44970286999528     
   2.64686146499904        6.26150902891551        3.20223605390745     
   6.51831522640962        6.06448005734462        3.27515089893994     
   4.74027292861027        4.10912107709332        1.13300066475295     
  0.520614863302485        4.18125921664354        1.19508183811451     
   4.67380650329946       0.360108884925645        1.25217127941677     
  0.587325845989197       0.234900344891335        1.28481807795071     
   4.73877513192392        4.22118742914445        5.13321882023275     
  0.638951090058291        4.23819066391988        5.11096917064732     
   4.58275949155907       0.240805132017639        5.16346260232250     
  0.578142380828474       0.226808769808561        5.23711049135725     
   5.25253487892501        3.92223738212633        7.13875582794943     
   5.14531832496530        2.22688033615403        1.57331288373862     
   2.88435714480424        3.77433920065766       0.795911755179717     
  0.255650530172968        3.93238235125162        7.17896277624827     
  7.022462766168756E-002   2.36938924068455        1.61630200935621     
   6.72065398025633        4.52283849101216        1.38607601937534     
   4.26416369999218       0.306166088470731        7.27948739227172     
   4.20687018337868        5.92121966761098        1.18174815152757     
   2.53047979957741       0.424970534652028        1.56023927271009     
  0.854268214354152       0.673882625959428        7.20638977208716     
  0.830658097603074        6.16950105189708       0.785982998366497     
   6.76129378867084      -6.132730337870752E-002  0.855968907823826     
   4.30265257083026        4.61412401246019        3.29986073288584     
   4.20429498049027        2.15874136479574        4.83729112329747     
   2.77358189143597        4.45715303945612        5.48202658612146     
   1.09077070565492        4.42467715498116        3.14739065679784     
  0.981546419364494        2.18159454243505        4.77735905862830     
   6.62394512648349        4.00709093577528        4.67915782177536     
   4.94894221381220      -9.403894329765455E-002   3.25272881315322     
   4.97857296553183        6.07611505746964        5.39697872701227     
   2.74329858431499        7.64510690633503        5.19204154854837     
  0.205031918635327      -3.399407662318225E-003   3.37875948865793     
  0.457383660999282        6.36171658285082        5.62045732444172     
   6.59295938590100       0.682373151539288        5.49609734463129     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.902658197941     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.429589647047585       7.838087894883179E-002  0.105382797665028     
 -0.236216717302827       -1.02582387892269       8.420059311917964E-002
  0.551062095180805       0.139479342553879      -0.213773094926092     
  0.567131916823943      -0.150205462162368       0.126183647512978     
 -0.169810744906925       0.221919999579416      -0.248054113121996     
 -0.698282784454657       3.101351701020269E-002 -0.331551550311635     
  0.115818435560577       0.204124812670426      -0.411190746330558     
  0.544011931798225      -0.530465194915202      -0.337035276972858     
  0.260933006329793       0.281844423912584       0.541121444824619     
  0.714029924778439        1.35566854727285      -4.109324135294766E-002
 -0.371290295625300       -1.62820128361270      -0.306048731848517     
 -0.606503176519398       0.545124347070402      -0.522271483094202     
 -0.999428243913546      -0.643184485771541       0.648295876575515     
 -0.112545429942920       0.307389966306095       0.769417397076517     
  0.606229727842954      -0.752434552826818        1.65268115314632     
  0.352409035213962        1.78154738936840       0.846695081170764     
 -0.469815647630815      -0.134752913695721      -0.721872545158577     
 -0.173349613524787       0.355187830607670      -0.180007539242314     
 -0.978741578837795      -0.863425525663597      -0.113244612872153     
  0.216877538998541       3.252691859559937E-002  0.302421545172540     
   1.06251044814657      -0.708053422671539      -0.528610821085081     
 -0.796615166703815       0.371659889979988       0.101890867947418     
  0.179328060266461       0.645465875744298       9.649641514501752E-004
  0.421680299116906        1.91737275143415      -0.833431397354124     
 -0.192966085509657       0.215909110612427       0.460260563809589     
  3.822457784733439E-002  0.103832216313997      -5.046187651045232E-002
  0.127920051297641      -0.396400594186934       0.363907184663209     
  0.379071533911577      -0.381439096304392       0.263866517191651     
  0.398911753031605       -1.15833364317073      -0.155207669656075     
  0.191223851686691       0.584180101367200       0.276017828092923     
  3.954959741026620E-003 -0.262971287590642       0.586755751708061     
 -0.185018252120460       0.357145949141066      -0.771898611739137     
 -0.185208043352076      -0.272353171132137       0.429595026817000     
  0.500254536302309      -0.143757453159799       2.450157142348507E-002
 -0.242395960565437       0.502975464198769      -0.389514099549087     
  0.868629473768784       0.991741542853609       0.286257167303803     
  0.103421180823006       0.713539187753441      -0.817925154273973     
 -0.207574734591580      -0.491642210440215      -0.916679007744814     
 -0.822569971194699       -1.78036473882385       0.159562039631845     
 -0.340349169988871      -0.424298018823129      -0.174066975630198     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.3290975850022       0.915804989285073       -30.0927538777731     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.04576709131516        4.91342183698343       -4.24593308815455     
**************************************************
     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
--------------------------------------------------
  2.990266834959116E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95362061231176      -4.783114125136420E-002  0.202572800992819     
  5.133879139783960E-002   8.04739628853705      -0.112190252572659     
 -4.161437620239485E-002 -4.532522310784168E-002   8.00991444036583     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.36067426586372        2.14585474771956        7.63151602775711     
   6.38865828021901        1.86747713254246       0.227626180160762     
   2.38134962702022        6.10680604272856        7.81802829660160     
   2.28967853551132        2.17693556858777        3.75780715150933     
   6.25316600861507        5.85145432113212       0.128498159084316     
   6.28691112429124        1.76939642199321        4.41066394397369     
   2.12220164875671        5.99950682999777        3.93019244958241     
   6.40772210868647        5.80044755266944        4.30311624515991     
   4.26353992613112        3.86047641838447        1.96127824929007     
  0.227579531864419        4.05829418555578        1.89654138214982     
   4.32353113210836        7.81725778615925        1.96192556297819     
  0.491207775428426        7.88162802329792        1.87324540470017     
   4.34882567913922        3.97877459463529        5.83453660314857     
  0.258727427041079        3.94609573021838        6.02520152979912     
   4.36710034832803        7.96970579578256        5.89786551534134     
  0.312694553382414       9.216080739689160E-003   6.06549705484998     
   4.53979044310906        3.53329604468113        8.02675110011470     
   4.53122112295855        1.95206948073421        2.29783813584126     
   2.11867164328376        3.63524243804670        1.78316608386515     
   7.90076510037715        3.89127399229968       0.223207667127409     
   7.82255826240289        1.92759898029243        2.45950316700866     
   6.42335756379849        4.38846929165771        2.03432082913071     
   3.82119223350997       0.216820628225506        7.95268254580801     
   4.08662268488491        5.89144654103724        1.50357862372053     
   2.46143373674616       9.153727894230312E-002   2.53752085685604     
  0.627539687118861       0.428532804225150       1.216136627624264E-002
  0.652422386491795        6.07774065221884        1.33673559469280     
   6.18955746947329        7.75338748464830        1.61499689445792     
   4.18016130891809        4.33416441648664        3.86333911864757     
   3.94912940779923        2.14585401229235        5.54530359819071     
   2.41711033029033        4.29616277186958        6.18182487052349     
  0.526074259514487        4.35457437087611        3.78162612472487     
  0.395044403022231        1.97615170197538        5.71188273676971     
   6.15304072956774        3.81331593323451        5.69139933852970     
   4.89514272932797        7.69982585343517        4.10874648515405     
   4.66593626820263        5.93995219383284        6.23035948904252     
   2.44819253247343        7.63807385143960        5.61914233446687     
  0.228884307116520        7.51313971919424        3.99311919984143     
   7.94753596702376        5.81841643312874        6.45134765622000     
   6.22398000514709       0.208142574051479        6.41550416464571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.301445404904     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.458718005498662      -0.469348440492639       0.938887502719505     
 -0.578796443244307      -0.418936575473606        1.71805665986468     
  0.221101367097059       0.360230261553030      -0.596829594262896     
  7.292671729541413E-002 -0.566081685413961      -0.553301444651425     
  0.147880621835351       7.458599344536260E-002  0.254689924946913     
 -0.307952579183900      -0.646750331697563       -1.92044368642017     
   1.77767690078134       0.615243419641577      -0.177438798483521     
 -0.936706745070597       0.552679508292963      -0.666498590143746     
  0.761996120689311       0.898233919279639      -0.345376900018324     
   1.22074436634014      -0.725933459554751      -0.772900650371480     
  0.812229090925401        1.54370807524414       0.292287834559905     
  -1.27602906862347        2.13461789750368      -6.806260090944882E-002
  -1.80492632474448        1.43667324512522        1.23600600307195     
  0.100725515298830       0.734980191801404      -0.297249920736962     
 -0.603402783759405      -0.344934737965292        1.03828247168823     
  0.382276310622957       -1.49736002529338      -9.701817870003403E-002
 -0.285106437378380      -0.194457082571413      -0.459878321911958     
 -6.693080490365202E-003 -6.915405996482987E-002  0.452619536334010     
  0.699406489729674      -0.446125147983451      -0.379920025601287     
  0.667429435628921       -1.67514631689554       -1.46816223562464     
  0.386528251504935      -0.118814085647113       0.364115599164482     
  -1.71627616379472       0.364691465007170        1.70707297522274     
  2.967313971475912E-002  0.207989693410824      -0.396097154370236     
 -0.480980556586889      -0.105542837815795       0.161734623097803     
 -0.844660646909785      -0.193976728251000       0.174442906656732     
  0.313940736413782      -5.922117327553836E-002 -0.482480403348663     
  3.057695625664993E-002 -0.746098681016638        1.11946609136662     
  0.610286452118842      -0.119368758710747      -0.286309932783847     
 -0.703785566311252      -3.489055420389469E-002  0.157501727579573     
 -5.069922785887420E-002  -1.06539320553559       0.141695114274343     
 -0.489028731398613      -0.397693939317094      -0.175512588925722     
 -0.355997886858129      -0.333929208777993        1.00708366535448     
  0.716169712573974       0.937193022256804      -0.180069116139425     
   1.73614674782335      -0.979606619234730       5.359783776488784E-002
 -4.697476204219822E-002  0.238640886391599      -0.811585176567959     
 -0.138294093513084      -0.929693277686706       2.741606108485078E-002
 -0.672381838747733       0.143517656725922       0.372314161197112     
 -0.524953908042596       0.497517096841070      -0.560301486841316     
  0.557668450101350       0.804412052173958      -0.660727182312575     
  0.132582580940084       0.587608575547955       0.129982564025662     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4530599622461       -14.3249625651014       -11.3708548002100     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.31976762106372        3.71381858944702       -11.7750328619625     
**************************************************
     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
--------------------------------------------------
  2.990266834959116E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01874789451449      -0.206361792992803       0.188346561159899     
  4.903412379194648E-002   7.78496267863053       1.365817133727755E-002
 -4.198463872174198E-002 -4.572850276348604E-002   8.08118238602041     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.58202343202135        1.73276607187417        7.90253319240981     
   6.49386088552630        1.51779239623756       0.245465491612908     
   2.51481749370797        5.84044776300180       0.117977874068536     
   2.36823476557383        1.93900081827811        4.04882302752357     
   6.56902000236576        5.33374654873233       0.382295792403716     
   6.27802726294693        1.46164049519166        4.11457849734572     
   2.34563536129967        5.71726412868859        3.81097822045426     
   6.54988118806496        5.39986016602485        4.39520729933179     
   4.34460200192714        3.59444472011753        2.18075599171913     
  0.412354114886164        3.73699170522800        2.03404151186895     
   4.38228765952425        7.53729482751945        2.13356396669869     
  0.409205742023876        7.64901058680203        2.06343420320577     
   4.53778436403294        3.51227921206245        6.27269910306849     
  0.334906897108953        3.84158191662414        6.18982474685662     
   4.67968541129367        7.43198998165973        6.24702965620254     
  0.536790887344964        7.58813158233910        6.13696319783545     
   4.93154995861029        3.21124463945077       0.189088909830735     
   4.53065219435971        1.69045280596323        2.64100536421903     
   2.37355133241224        3.19483805248918        1.76843787763732     
   7.81847510731189        3.47479642913405       0.461025745045905     
  0.163619521224569        1.89873914902713        2.13723999586179     
   6.27764582682462        3.96660970335640        2.64361723823774     
   4.35930974178489      -7.237108992897855E-002  0.107714458308572     
   3.98553437508305        5.67744645082615        1.93296733304421     
   2.33753512592439      -6.628797670702177E-002   2.36775854086040     
  0.734766182775906        7.63645383177080       0.220789491658948     
  0.529663165817682        5.75201358345528        1.87052307857592     
   6.45299043483623        7.31695189352071        1.96210712921806     
   3.92739150721877        3.95456697999507        4.00424161372967     
   4.18748647223545        1.69739711112231        5.86235380651291     
   2.45302225442018        3.82990205663114        6.76953328362987     
  0.816340346892261        3.90481847614897        4.09723266598184     
  0.944551141859153        1.70159182551072        6.00168053058829     
   6.50594266922886        3.37341244646759        5.71688301344244     
   4.84573610616108        7.19645245738216        4.41163091315739     
   4.86003205003831        5.44591813632429        6.54887607702321     
   2.48638933895106        7.33195850139863        6.28788603602596     
  0.353767267919264        7.53804111726104        4.03043123307561     
   7.87491135297184        5.55775214186657        6.52318741860928     
   6.62732049164053       0.103083002849968        6.26510166675198     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.150654866658     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.829546380347285      -0.473053471894908      -4.105668089855510E-002
  0.559866624365254      -0.861420730899715       3.055797993145185E-002
 -0.181948424944939      -0.199885348113482       -1.11779171673885     
 -0.386641939162661      -0.381535556455811       6.532465715321061E-005
  -1.52104371606899        1.40328836357607       0.146805894609285     
   1.15953338183912       0.164144625094111       0.999271044846469     
  0.453362589276145       0.431031537680001        1.22097313383113     
 -0.630832019565117       0.793396446136530       0.255299483445384     
  0.440776094352390       0.711274754408652      -0.423752303181468     
  5.960849640215626E-003  0.536368173398593        1.47249789768071     
  0.536571715286496       0.471369009464565       0.900877624920390     
  0.294484842762385       0.854108406417653       0.556987818478408     
 -0.277895566209890        1.91521469158829      -0.655164221513271     
   1.52497523081682       -1.56767401886448      -0.194700371250522     
  -1.15764872206424      -0.214586450787632       0.411102105971406     
 -9.603445867542708E-002  0.924945016491831       2.419003503091139E-002
 -0.624399691124824       0.249228611170671        1.08701738978453     
  9.221418058409281E-002  -1.11327325843393      -0.598595649412464     
  0.938852835029517        1.02357830094227       5.273798136282768E-002
  0.826053528046468      -0.541877683715686       -2.00794864401738     
 -0.992545561302884       -1.79407506764923       0.503924763364773     
  2.466345001005346E-002 -0.621658561348857      -0.529452933982254     
  0.142279831456226       0.697058437377976      -0.729883703543875     
  0.309278018507674       -1.05628656684439      -0.183172281158592     
  0.511858448878577       0.425666431632010      -6.041853733513328E-002
 -0.131809714294434       0.875451365417331       -1.13437046188114     
  0.776658533681416       -1.59104062387873       0.542575435074252     
 -0.102335143336329       0.386160956628094       0.350259286615361     
 -0.221297439152887      -0.270512821742231       0.714574331486678     
 -1.185028818639535E-003 -0.410679074125743      -2.110865776186488E-002
  4.500819222510202E-002  0.470584563107708      -0.228449161804138     
  0.112714087827765       0.320953714811411      -0.723912757222217     
 -0.351520769398939       0.564515045848425       0.559858608468666     
  -1.10293127124460      -0.836224529720256       0.191159793316613     
 -0.226346635903367      -8.121355974912678E-002  -1.26009917843823     
  5.080123135839041E-002 -0.205005560905931       0.185741601388844     
 -0.146325783156999      -0.939964379021515      -0.693593870489277     
 -0.355162260166860      -0.397230046274328      -0.157606582143874     
   1.15331938682320      -0.141111923507187      -0.221241851266694     
 -0.647410324775709       0.538381870120409       0.736362952150018     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.10931431388076        45.8779390767897        17.9597278127454     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.74881738272404       -11.3864484155827       -2.79187976807710     
**************************************************
     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
--------------------------------------------------
  2.990266834959116E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02353800690198      -0.201657043822588       0.190146343368322     
  4.906084636805150E-002   7.78400476165892       7.308001671782943E-003
 -4.193524747695589E-002 -4.567470719103375E-002   8.07167558378093     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.58332865169352        1.73626316104439        7.90354828040289     
   6.51171160291656        1.53233109051464       0.250006572268675     
   2.51232717947164        5.84773919671282       0.104085612594387     
   2.38191033705344        1.94291369241415        4.04335554319667     
   6.56471069883194        5.33823103044878       0.373785992341785     
   6.28885523345789        1.45984756313059        4.12954007610298     
   2.35545078098428        5.71201022161697        3.81114111369478     
   6.54246540080218        5.39581582670434        4.38027099947158     
   4.34772704815057        3.60313437544975        2.19509729387374     
  0.398033716900708        3.73312108635991        2.02315616709977     
   4.38601961501509        7.53757609754020        2.13031576218180     
  0.391529587827509        7.62706155776654        2.06065833247974     
   4.52294979008108        3.50624575497908        6.26402200234711     
  0.345197305050260        3.85634316206234        6.18957900351997     
   4.66525211699086        7.40345925070657        6.22888006279771     
  0.543124182070963        7.57327865830538        6.13478588748679     
   4.92559762028839        3.22725773699081       0.171290960826322     
   4.56746306335194        1.66831205812909        2.62775183154933     
   2.36816791020394        3.25563529627219        1.79827116864219     
   7.79657471411524        3.46096512882784       0.442869873765882     
  0.181876248364951        1.86658822921384        2.17986667800678     
   6.34305441122535        3.97307481165115        2.62989750335618     
   4.31808756660069      -0.116666542351023        8.13979626375355     
   3.97735229456096        5.62620667256712        1.92512940491072     
   2.35583057999135      -3.896853656165748E-002   2.35001438805668     
  0.736836220495740        7.64772835372642       0.212295766704011     
  0.541911986316120        5.71682965961345        1.84694407843417     
   6.44479259906884        7.32908759872799        1.94007754549450     
   3.88812412562719        3.95533243990278        3.96684927057754     
   4.19584163372164        1.69171069435088        5.86635723152861     
   2.51504058811556        3.81962656287767        6.77061030749215     
  0.882650170968058        3.89090044106293        4.07376245588932     
  0.926135038305296        1.70898435919105        5.97642524423199     
   6.53523714208997        3.38868570275426        5.67802991996476     
   4.85716553586780        7.17490035272516        4.43536025584972     
   4.86082727929919        5.44370706376233        6.52623644792146     
   2.53006479145771        7.32007031860590        6.24129189176808     
  0.361095705306054        7.56476809768243        3.99370686777773     
   7.90311430902125        5.56560718960901        6.52634966934538     
   6.59497151663495       0.121248510673006        6.23695262015141     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.229501822956     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.750509812654048      -0.523167548184234      -2.994711986091703E-002
  0.210935409060228       -1.15532067239133      -0.156798901826307     
 -4.564950274465387E-002 -0.245312880600193      -0.956692922769398     
 -0.633946485829530      -0.594689489273192       3.115711183997388E-002
  -1.59411659670223        1.38502683818371       0.105577152951178     
   1.35158896577094       7.362156896703889E-002   1.10004151285161     
  0.298923618439734       0.657359705859119        1.04468105422102     
 -0.420823492476555       0.901700270652523       0.467554211587329     
  0.537799279649288       0.390253440701073      -0.991435729736537     
  0.258261404172940       3.992327809752427E-002   1.60800801513203     
  0.486141874435502       4.013274216961778E-002  0.521411384805682     
  0.704408028086552       0.991898138612286       0.383830919387633     
  9.174524507129755E-002   1.95689919542569      -0.656486529084261     
   1.57786132516437       -1.81178656295246      -0.385599721028451     
 -0.991701115071993       0.241756634657588       0.786533978595802     
 -0.245683855734888        1.37977433668097      -0.246129995410929     
 -0.461487632557558       0.135058281504918        1.41111261779699     
 -0.138363466368444      -0.405000385646820      -0.685042088605332     
  0.576108566205277       0.647916093684430      -0.365401581787072     
   1.13142174658198      -0.447371066519096       -1.80903458976476     
 -0.946633681871559       -1.06915984777636       0.175838052673659     
 -0.178104899079151      -0.680736020204938      -0.452099355643917     
  7.358559234265799E-002  0.597467668498929      -0.101542390263960     
  0.506826267733760      -0.348016531074188      -0.181064442596257     
  0.439818031782141       0.155458908738064      -8.807280679572421E-002
 -0.138728293183945       0.807643951687677       -1.02244407701523     
  0.717091320935659       -1.08443181685475       0.501460633725603     
 -8.838256128659508E-002  0.173860792271383       0.383781358318484     
  0.283017201061326      -0.385739723902349        1.17961901862272     
 -7.788188863244418E-002 -0.316480260103356      -0.138533880044731     
 -0.251165991337255       0.466501704409486      -0.244559349785196     
 -0.273340168117292       0.461976606546748      -0.442870610195672     
 -0.174177997207657       0.316265173782741       0.757575136428791     
  -1.52971878444691      -0.819329797215494       0.207997130568856     
 -0.274320156269202      -0.158690271227417       -2.02066972470027     
  0.125827406413517      -0.388706149827967       0.206886264313499     
 -0.408550767015109      -0.917268207005588      -0.605590640931925     
 -0.485343932089076      -0.713656242415194       8.785389916156823E-002
   1.04341780868756      -3.708640806968868E-002 -0.276331056697849     
 -0.336330588567067       0.325312450509122       0.915611714136413     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.07663436218461        44.6568679135354        25.0960016499879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.90483051283222       -9.99859133094381      -0.468111891935030     
**************************************************
     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
--------------------------------------------------
  3.016519013068754E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16966218592500       0.134541640512979       1.933865035607403E-002
  5.015818625738581E-002   7.93266662357254      -2.363144038468554E-002
 -4.131667159831596E-002 -4.500097151913167E-002   7.95261240621510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.42063991168008        1.88258580207770        7.94571334737560     
   6.81157260989759        1.81943674087781       0.347622047678361     
   2.40539063985479        5.91200428619085        7.81144239467229     
   2.53054829600141        2.02605325692501        3.90214752162111     
   6.37499538347662        5.74065303657195        7.94409071378223     
   6.74374983336088        1.61676399911416        4.26672662831787     
   2.61263684237759        5.89222091243640        3.95823999309551     
   6.53018557611160        5.63785111954432        4.08948133637176     
   4.71558772633063        3.96269636760597        2.01867134561960     
  0.670214261163705        3.84793247431498        2.03647130318781     
   4.68693046422853        7.80609342152132        2.03270852855029     
  0.486265500585980        7.64663305274855        2.08453166839526     
   4.65086619456211        3.84961021145363        5.99618829433412     
  0.349773737007189        3.74418471505302        5.97854012686681     
   4.58099854636329        7.83249249582652        6.12263997896584     
  0.433805848436059        7.69197465563847        6.07511077340219     
   4.74702152786897        3.64724559700562        7.87129841028043     
   5.25883017977746        1.78508913894902        2.22610194819282     
   2.74437440912900        3.44166443117804        1.86942793775229     
  0.436637700414476        3.33634758219616        7.82598751927802     
  0.368781960048342        1.81124967202569        2.43598862652208     
   6.75062750504986        4.45454421792989        1.98356628474684     
   4.28120872566645       0.149452267387339       0.158408189748333     
   4.34008639612834        5.82814104097859        1.73161675921143     
   2.60938168634214       0.185580462413503        2.47991957578272     
  0.956466378165405        7.92712500952186       2.126128287832147E-002
   1.07909291115928        5.67328204376807        1.75795845410010     
   6.70065473319001        7.66568357122750        1.58001105636474     
   4.65041961866672        3.98048059599631        3.95323559212803     
   4.33828160249246        1.84486002813285        5.64252891915316     
   2.31920243806280        3.88769606903165        6.22041991474061     
  0.705329396636328        4.30876377350861        4.16314568184456     
  0.630406279297421        1.87086476053567        5.73951091238459     
   6.69204109587922        3.80913971558622        5.77456169947198     
   5.14803949168637        7.56715107154614        3.98924108938830     
   4.74275737141065        5.82782775566473        6.24226012311162     
   2.61768354420565        7.46233431046806        5.54389877220416     
   8.19349450206563        7.45757171360606        4.15495784626088     
  0.255287043326074        5.67479993659454        6.39161586336692     
   6.51229878706022       0.141387739266784        6.39390079917906     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.301139631083     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.683444273486422       0.590789957931198      -0.550620165165991     
 -0.815214953205741       0.217299313594102       1.634018952030375E-002
  0.429940434213666      -0.873380720591356       3.043869981102288E-004
  0.372072887767316      -0.326875370605423       0.894728250027282     
   1.03172955433620       0.271919007195170       0.371340501451421     
  -1.23603592674080      -0.118074131941373      -0.539505309128950     
 -0.303074735063761      -0.154329970098326      -0.630094093757215     
  0.995878950188206       0.706553707028784      -6.037614874178939E-002
  2.557228422592302E-002  -1.89303868052897       -1.04337205234855     
 -0.828895315735173      -0.492409987420792       2.408860932372254E-002
  0.143057239654507       0.655929164182887       0.468457768448157     
  0.809600264537688      -1.721712330210431E-002  0.225944727265742     
  -1.27123335467054       -1.24029530276492      -0.576180263181000     
   3.09961462980764        1.12371209375449       0.478214222237730     
  7.231680781500154E-002  0.530884946259081       -1.73455085620809     
  0.269751095985206      -0.544864642352140      -0.967404318559309     
  0.558054207508215      -0.306569714900557        1.35336307286251     
 -0.352019584681011       0.995606476132481       6.666071859240477E-002
 -0.797199742266275      -0.265498936504378       0.345510092315750     
  -1.01754245795609      -0.329306769159120        1.72255333137161     
 -0.501572906504453       0.757426835568721      -0.376437678937834     
  7.686878981054904E-002 -0.671946118861773       0.110607447577076     
 -0.600520507468407      -0.126249044730566       3.068672979882570E-002
 -0.258469819811202       0.999126961378423       0.237008814965580     
  0.381873053542127      -0.541158374993536      -3.661144721705434E-004
  1.562230993192695E-002  0.730813357806409      -0.164430303686626     
  0.203620099650600       0.812249464271078       0.214281017811421     
 -5.231955644151529E-002 -0.701283955829747      -0.195692011823029     
 -0.878802677592884       0.652044976105671       0.640477042706093     
 -7.645938279617615E-002 -5.643857559480449E-002  0.403694010964795     
   1.08583732936970       0.468015212447997      -0.159479347235463     
  5.291776143789749E-002 -0.692431268396545      -0.999938448687105     
 -7.207849292060495E-002  -1.30978095137639      -0.807971986507838     
 -0.604268541180523      -0.545948402821126      -3.630512978197339E-002
 -0.402633160400671      -0.144814290087575      -0.551599307746559     
 -0.257830873661422       9.656825111083532E-002 -0.295318149058632     
 -0.197355265239022       0.491329611897824        1.14653003594367     
  0.474640585982701       0.681116931301191      -9.446330698741061E-002
 -0.357849557615703       0.249566325006191       0.581256787257496     
  7.022037357782196E-002  0.325741580476170       0.463230900299281     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.5590589691428       -18.4091593012760       -10.4761768200988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.2373908207443        2.44686065593259       0.424617008813495     
**************************************************
     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
--------------------------------------------------
  3.016519013068754E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94553345412902      -0.189850951285930       0.144586824937630     
  5.116619224936143E-002   8.10742792111866      -5.350786043957820E-003
 -4.106733015672314E-002 -4.472939574399618E-002   7.90461928946601     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.57566687393568        1.77374433272497       0.143217119146141     
   6.49052384634982        1.46258516636689       0.279750554245833     
   2.64481445653965        5.81433895248163       0.130994568225370     
   2.43951307692293        1.71898160155712        3.98258365796594     
   6.71278077522631        5.33261826184472       0.522908193441485     
   6.52997515953523        1.58435827546174        4.30532492951813     
   2.65616205599086        5.78909356987133        4.09324631673086     
   6.54932699812085        5.51870850934325        4.58148164995579     
   4.59546131270685        3.71783855103105        2.31008177659381     
  0.566050825941761        3.78815980589210        2.26232827618710     
   4.62187646831610        7.66995202426508        2.23963995983729     
  0.653588692936365        7.72032716045733        2.19510984741814     
   4.55535233256673        3.62047274913085        6.23040798885608     
  0.625145323718054        3.68235842227826        6.17118548535878     
   4.57865924083758        7.87256869230537        6.13672525936825     
  0.728628483647382        7.73252581478869        6.18221733825038     
   4.81684011370221        3.49873445789352       0.348990696535690     
   4.97515684338604        1.70405931372059        2.58736270306820     
   2.67506141739618        3.26666160963298        2.15784700607691     
  0.193671444746933        3.53758464211093       0.279112518890992     
  0.315173704366842        1.66694579967957        2.51658034990874     
   6.63044864018382        4.16231835293982        2.49815530623217     
   4.45514027598891       4.868888263742072E-003  0.162434671788281     
   4.09683815288853        5.68456486056219        1.98330900564506     
   2.68209330547738       5.037074834208191E-002   2.46003916631653     
   1.08554268616729        7.93231725975703       0.146636998522362     
   1.10925055482884        5.78280437924465        2.11797583772706     
   6.66447677265975        7.37585442348013        1.96860916208917     
   4.30449935059748        4.04878628472413        4.18669668271968     
   4.33662614793420        1.71596724876843        5.99033849739465     
   2.52545223416604        3.97305713293930        6.58048700685581     
  0.953414727695280        3.94257890860297        4.17828983076532     
  0.824346693896454        1.77151403316244        5.86563524529209     
   6.62862924789794        3.06949144414802        6.01835698094068     
   4.96383407601214        7.27090058374862        4.24855921356624     
   5.07014003436868        5.33102000480800        6.59063017868788     
   2.69761501433359        7.45449627140866        5.89561005909976     
  0.606885385618947        7.42278485632768        4.29587354156491     
  0.294299424842633        5.55799262764451        6.35096958041408     
   6.56666644246821      -3.809252116714563E-002   6.36186089037580     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.988461024346     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.395920271286813      -0.106510252124927       0.244518804050396     
  5.592426439935313E-002  0.121455535851909       0.454560458244500     
  0.390846732765056       0.606714013453036       0.440846693030245     
  0.352603107711935       0.629939545580110       0.898030457956167     
 -0.796576168311720        1.12066199825748      -0.993035282316253     
  0.361030698062059       -1.38537764684808       0.221222225783464     
 -0.480130173596109       0.227960059207799      -0.419813106032793     
  0.555700487066530       0.644838076228933      -5.808965142621050E-002
 -0.189259847545224      -0.414102585742242      -0.568092320779110     
   1.29395818060551      -0.670218985202514      -0.100698713470813     
   1.01127197292781       0.437318561957050      -0.169454444468134     
  0.186408807290701       0.689386223597543       0.479097719206669     
  0.206661385329002       -1.03787263471539       3.138245540883020E-002
 -0.492274799214458      -0.511733717968387      -0.458443583680765     
   1.12973008485041       -1.54955262330579      -0.127586244345344     
 -0.764319510188782       0.215657201468054       -1.15227483470187     
  0.250964343534004       -1.04340010527903       0.639621972501772     
 -0.150183267039653      -0.101536195203490      -0.384442264208632     
  -1.04360531713022      -0.195572531832877       -1.06128277700425     
  0.809434155404466      -0.332235178927831       0.227041501364798     
  0.235020740371198      -0.180282222298657      -0.428849769221772     
 -0.853208241685002      -0.456647472947577        1.22766726854356     
 -0.836940108649995       3.432547196726106E-002  0.656350345834836     
  0.530419398567078       0.130219427473308      -6.670022389292456E-002
 -0.532679578612040      -0.594735688395804      -0.406997739522596     
  1.004035295681853E-002  0.324759454705708       0.293964646643145     
 -0.159081331712274       0.117630513370638      -0.913830758531857     
 -0.530313416205216      -0.193207488005128      -0.201335103465348     
  0.649466544704687      -0.322009714024589       0.835267554649124     
 -0.991852975150678       0.805364982215600      -0.384319834841173     
  0.129463447857839      -0.514784245854151      -0.106878210192020     
 -0.398079071974913      -5.335186679944517E-002  0.211738014234825     
  0.983857567370940      -0.160596686333237       0.665046371199441     
 -0.235098222871151        1.28185593938132       0.159220350507534     
 -0.395716011335208       0.362507217417380       0.409468325593619     
 -5.077899032277144E-003   2.11774862586539      -0.436847428090781     
  0.128130262683835      -0.396986215500070       0.414090686660359     
 -0.610254018593482       7.068820091635185E-002 -0.418822789900473     
 -6.308482601729661E-002  0.773918986079982       0.409455591632849     
 -0.150817522564801      -0.480362030199815      -0.107310774590688     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.03370185822947       6.508665422678103E-002   7.22947711060161     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.51550319285500        1.15198708389305       -8.61858459388958     
**************************************************
     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
--------------------------------------------------
  3.016519013068754E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94643090560771      -0.184189308770049       0.148251353410909     
  5.120132960590581E-002   8.10723153578247      -1.240087068597210E-002
 -4.099757782968320E-002 -4.465342344609862E-002   7.89119339623928     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.56687243579156        1.77314106944617       0.145202361444320     
   6.51395786657351        1.47488709890158       0.282229039187063     
   2.64893890204435        5.82901242304183       0.124951273204842     
   2.44173807472945        1.72541298712865        3.99506387881672     
   6.70511173251574        5.33850492044228       0.513285582843678     
   6.54362389078236        1.58565491721000        4.29727024665934     
   2.66253494813548        5.78408807474196        4.08371224343811     
   6.52733584386986        5.50908582189125        4.59530860766083     
   4.61546481954786        3.73316032648504        2.32452883349370     
  0.542854297591361        3.81248865878281        2.27033885497376     
   4.62795157309847        7.65350052062421        2.22999072529072     
  0.670022046801202        7.69538775529484        2.17966943969746     
   4.56940334333141        3.61940993161307        6.20672133970902     
  0.618725317853161        3.66898920628473        6.15342367757949     
   4.58372466850039        7.87783955058329        6.11409472026064     
  0.718296295587669        7.73288311315335        6.15246310015757     
   4.82264441167133        3.50230849067670       0.298992484268028     
   4.96745238694900        1.70001066750164        2.63339480117204     
   2.69825812588664        3.30206169374503        2.12945999072412     
  0.178624467365959        3.56024386724124       0.301606593985345     
  0.299591185189420        1.64245884881497        2.49829801203015     
   6.62249102420711        4.17393045406457        2.49556948218364     
   4.44875702697117       1.865294791782972E-002  0.166321753757647     
   4.12026986367296        5.67138696957296        1.98081615454578     
   2.71635806416471       5.354053225547947E-002   2.41890054819289     
   1.03962976462217        7.89075699046499       0.115559345877022     
   1.09343021933392        5.75266819719861        2.10549632455432     
   6.67482197657664        7.42586634535482        1.97203351489247     
   4.31425150130315        4.07038975085102        4.16105261642825     
   4.34985392652643        1.69512478622299        5.98904334751644     
   2.53412601404006        3.89845853029200        6.58021409803011     
  0.961737915243782        3.95907398461591        4.19974046312102     
  0.822503634402466        1.77225320574729        5.86518941199103     
   6.66506518190994        3.08719565049356        6.03960510389894     
   4.93352262687824        7.26652794407370        4.22941331161729     
   5.12695945661671        5.34376781100747        6.59079342366724     
   2.71644456791626        7.43766884612367        5.85608841300095     
  0.642410313901597        7.38330384644082        4.30006525244408     
  0.306317819145926        5.54275997787481        6.31938965631445     
   6.58684356877075       8.306388021264142E-004   6.37197145008312     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.622401268345     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.557691014555580       1.233662482190244E-003  0.377691811919779     
 -0.123821626882250       9.355547902416513E-002  0.666769092505561     
  0.317115017397167       0.196636917556438       0.366357677916726     
  0.442708560409926       0.499198347293866       0.350181332683691     
 -0.569730348338951        1.25669216466945      -0.880885979690568     
  0.287987398191245       -1.38494322275507       0.245938803582383     
 -0.646472342858760       0.322668621087775      -0.471325700056675     
  0.862838068825362       0.796121527198793      -0.215966993007097     
 -0.390162729355136      -0.784951997078754       -1.32827398181726     
   1.64328338906719       -1.03067959080145      -0.127659101968726     
   1.23304225422326       0.693246546264053      -0.240573281411906     
  1.877346804080272E-002  0.857110938931616       0.517338460600407     
  0.157864672444217      -0.985262961988609       0.282162681620952     
 -0.166321199122959      -0.211167601622493      -9.981612727160163E-002
   1.16062746814226       -1.62326387972283       5.399459857694609E-002
 -0.531302778004358       1.097471351994873E-002  -1.04655302105394     
  0.301452171589012       -1.10147950972036        1.27033746286224     
 -0.162384294314376       7.722960681932649E-002 -0.458763146763160     
  -1.13156958505579      -0.437927839885880      -0.732370914202045     
  0.911013200005253      -0.448603303160397      -5.918316103010405E-002
  0.526938522226601       0.112588912998475      -0.307273530156151     
  -1.05300563843497      -0.450311316831120        1.35774010796980     
 -0.793457270467874      -9.929165791665506E-002  0.615643652241031     
  0.445630202481518       0.378156281717884      -0.238362650195403     
 -0.949456779998930      -0.470555207607274      -0.193662654443141     
  0.276894223868215       0.405403955750189       0.569367017448019     
  6.153989111604737E-002  0.432600567636273      -0.918773796611033     
 -0.751221794138853      -0.453965960810665      -0.225938376661506     
  0.704424317790203      -0.417020147746548        1.45662473930206     
 -0.956571127997936        1.24460298249027      -0.585485884256635     
 -9.192808408095461E-002 -5.205148421157402E-002 -2.948139942499277E-002
 -0.411001544377305      -0.313224951312668      -8.019060003629293E-002
   1.05763020424903      -0.366094337663923       0.567122983060379     
 -0.505670567154898        1.04889496536976      -0.206991385655205     
 -0.159249578771579       0.283570165996984       0.499145814925287     
 -0.418832602705714        1.88768397394830      -0.728710280412704     
 -8.860536977060983E-002 -0.280621674454655       0.680547431436459     
 -0.772932600576179       0.236010729566576      -0.821076106437475     
 -4.315545093589605E-002  0.828985431852097       0.553492590440728     
 -0.279171562641829      -0.733620790085078      -0.445724377907220     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.01877349439893        3.04517141026638        13.2393013454863     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.99779623428107       0.854706248855745       -9.08766819783576     
**************************************************
     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
--------------------------------------------------
  3.016519013068754E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94758945998354      -0.178007382757295       0.150999823715522     
  5.123440501128693E-002   8.10824004754445      -1.757835622633063E-002
 -4.092988859878677E-002 -4.457969821524775E-002   7.87816460673270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.55916525284329        1.77304566992435       0.147740227972551     
   6.53792616748452        1.48866204282104       0.285066022166214     
   2.65359036042968        5.84461965684101       0.119457519554757     
   2.44519969014832        1.73202298211092        4.00970246515085     
   6.69726139572912        5.34799364932106       0.502516932927980     
   6.55727979791109        1.58650217293861        4.28830276992191     
   2.66829717760744        5.78024295480126        4.07481751399847     
   6.50698421660098        5.50242909684069        4.61034822743308     
   4.63463624349424        3.74562004110392        2.33362959590252     
  0.528677563060010        3.83207459750212        2.27795580201979     
   4.63905915786106        7.64074733480792        2.22134993237553     
  0.686438444558731        7.67632824249417        2.16764190244864     
   4.58147981121676        3.61405721650888        6.18582543979511     
  0.613931401412921        3.65510293680581        6.13435953004088     
   4.59648678124966        7.87960853030338        6.09374114568841     
  0.704432869007529        7.73544477353490        6.12213339274492     
   4.83322085567304        3.48845153430591       0.264586980471226     
   4.96149219862880        1.69766886399545        2.67250739137050     
   2.70545165752393        3.33471126716494        2.09235186169209     
  0.177649740072755        3.57509468372354       0.321693283853299     
  0.290082885985732        1.61752139598017        2.47517476655197     
   6.59589797253427        4.17992892412758        2.51062614059650     
   4.43209166272312       2.996516315151289E-002  0.183061561331648     
   4.15219513725993        5.66557810040172        1.97716932323955     
   2.73970313970142       5.535567826885701E-002   2.37556885670232     
  0.995429664179214        7.85604540030264       9.622444217803565E-002
   1.08049773935241        5.72805909811905        2.08019000519296     
   6.67502721050731        7.47206524472926        1.97272532340504     
   4.33561165970296        4.08826104054370        4.16128884373593     
   4.34834946009071        1.69069162599998        5.98148883305879     
   2.54362559246538        3.82443926168520        6.58237817240313     
  0.964145243538817        3.97156151504372        4.21695535474046     
  0.839580253751175        1.76541031550802        5.87294180804807     
   6.69319435577220        3.12196216611143        6.06100480478359     
   4.90449040027589        7.26789144098772        4.21748258397209     
   5.18216844531188        5.38544860729602        6.57779310258785     
   2.73118311102326        7.41805067349508        5.82740175415850     
  0.665577792060128        7.34682572048971        4.28744786701773     
  0.314409768033069        5.53563060007089        6.29794761486503     
   6.60508004514315       2.897368208992022E-002   6.37497633698927     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.401622089681     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661219208102376       4.681096713750215E-002  0.486463228739403     
 -0.266448096704411       6.159333978900336E-002  0.879659543654147     
  0.221197711688071      -9.414489201237813E-002  0.300249899010954     
  0.576037969660290       0.374354238088269      -0.106319720128814     
 -0.305070712793007        1.22896680268672      -0.632009459016982     
  0.215272342326910       -1.28212372759852       0.224661184017589     
 -0.736728433450353       0.361706953359685      -0.539301079408566     
   1.14955530704687       0.889234317966903      -0.430998749287914     
 -0.732863263391572       -1.10870912021060       -1.68181209125916     
   1.69701544364851       -1.28827177434601      -0.185896988755410     
   1.27409128645163       0.956176384983448      -0.289522642400447     
 -0.186882945569482       0.943489146422114       0.467523181168395     
  0.134755546127381      -0.544904997657601       0.517613882433157     
  0.205993667506506       0.164708735234965       0.351941603098567     
  0.989821912753160       -1.55723266199740       0.338584293227302     
 -0.273399660509728      -0.214619010275549      -0.845675809480537     
  0.371849007699970      -0.972547898701269        1.52307573590589     
 -0.174885512116035       0.226794045568260      -0.467887734078656     
 -0.746175599337637      -0.540251352927036      -0.322355430105349     
  0.887470189634015      -0.528843352458726      -0.377391423401367     
  0.701448738835043       0.431213781284486      -0.126635495399125     
  -1.04640786089443      -0.429779878801344        1.22935607290775     
 -0.613450008793484      -0.191903130787046       0.383364566304173     
  0.317128360296919       0.494194774866949      -0.350994268557972     
  -1.16863368642285      -0.416868197340008       6.948945871450775E-002
  0.455753278056812       0.445146481381297       0.663066823671773     
  0.231852094037699       0.661832622534370      -0.832365658571083     
 -0.857224753771840      -0.646181822845484      -0.213502227603509     
  0.582223654812520      -0.493481159358546        1.67285544766734     
 -0.824713714432647        1.19137213343096      -0.726077373601544     
 -0.312376709542515       0.428317784788481      -4.620387567479962E-002
 -0.338095251029878      -0.532519272294363      -0.240509443592247     
  0.937330822810755      -0.484780677756785       0.415741720199019     
 -0.702311847137780       0.654806214081416      -0.562942475844161     
  3.385474510064120E-002  0.245153668388002       0.427875233242997     
 -0.941012879408965        1.32695464109459      -0.781842947404483     
 -0.203556473799369      -0.149081844564014       0.877289357081481     
 -0.854217908378582       0.409971583397933       -1.00579270539624     
  3.804994573772279E-002  0.783784195171225       0.640942594300735     
 -0.421300950330311      -0.836719623475382      -0.720051926321899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.56397031933580        1.61307952297669        17.4419750572690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.69406876306050        1.26496990311000       -10.0078118583869     
**************************************************
     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
--------------------------------------------------
  3.016519013068754E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94881977596132      -0.170255090762171       0.153223178044646     
  5.126483659779498E-002   8.10938673805373      -2.207451894825360E-002
 -4.086328750235300E-002 -4.450715815024801E-002   7.86534526080687     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.55144365394212        1.77335557942628       0.149441533533482     
   6.56110188041293        1.50338411661530       0.288872239265314     
   2.65826358893131        5.86080609083642       0.115756124588433     
   2.45129346449219        1.73930885134697        4.02499018767823     
   6.68840860236783        5.36173799168898       0.490695978457807     
   6.57033371183428        1.58621081582507        4.27925687171133     
   2.67288991687130        5.77744321795066        4.06456412078886     
   6.48901066007535        5.49839467225583        4.62584806773911     
   4.65009846815407        3.75368987508850        2.33707525788898     
  0.522620160716472        3.84481429687339        2.28371407303540     
   4.65589885938466        7.63041779250010        2.21263415442025     
  0.702822835534572        7.65971012541285        2.15662232580282     
   4.59371560997450        3.60635357792114        6.16755192113702     
  0.608783630049251        3.64524677996248        6.11757705528927     
   4.61487661619668        7.87626471775093        6.07423120424967     
  0.689712713377239        7.73776573971123        6.08979449176253     
   4.84721497606808        3.46352547280293       0.247898568856207     
   4.95421681581443        1.70136255337323        2.70345208463020     
   2.70329318570555        3.36163688032366        2.05280465072240     
  0.191271687133133        3.58317969535124       0.338745632284924     
  0.289783192181445        1.59997845432802        2.45392845145773     
   6.55425096779156        4.18090635508701        2.54361617534616     
   4.40508180824311       4.200380829822481E-002  0.205887401961280     
   4.18962842712094        5.66693577877069        1.97084322970062     
   2.74793567538990       5.080795505442169E-002   2.33256679616283     
  0.953261085551624        7.82819221108139       9.017144726035278E-002
   1.07213360003985        5.71385714590631        2.03806244739817     
   6.66242228477942        7.51161966371060        1.96750245882401     
   4.36573977247919        4.10015958827709        4.19000954346710     
   4.33602104435876        1.70050999116616        5.96253148294849     
   2.54771329493944        3.75805124183039        6.58576523462547     
  0.955308713765022        3.97821007272693        4.22604175260261     
  0.870404330580056        1.74812746452454        5.88676048231411     
   6.71039275274971        3.16641497078269        6.07596050066994     
   4.87288514492929        7.27221479181892        4.21096295017645     
   5.22671440950302        5.44758782942790        6.55164914762580     
   2.74231109639727        7.39449699211916        5.81220923608472     
  0.673091358138800        7.31453493559074        4.25472763708074     
  0.318852435507216        5.53412057589143        6.28349241598304     
   6.61518395735716       4.489285915372056E-002   6.36915838672709     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.396457769355     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.759864998479872       5.671618096694011E-002  0.527567092047951     
 -0.414345156998570       7.377201172941860E-003   1.00550439798953     
  0.165027606050950      -0.291501301324565       0.210029091183878     
  0.766444573311804       0.253928077954517      -0.400896192429897     
 -8.815798418805401E-002   1.07495323912256      -0.367630790507115     
  9.324085752401123E-002  -1.10568762893293       0.206862230426623     
 -0.672549665455791       0.335361639935851      -0.547372823968865     
   1.38246192978369       0.938497271531818      -0.692329369567041     
  -1.06927279698241       -1.34614665596485       -1.65119050249727     
   1.52185881072214       -1.37924526345742      -0.284676050294758     
   1.06886943974000        1.27924665176057      -0.292929820367076     
 -0.395031232984565        1.04265547562517       0.379930445609398     
  5.607900818985273E-002 -1.876214925214705E-003  0.805214840156497     
  0.611343349593121       0.390602732464532       0.780010988315547     
  0.666173194753513       -1.36631775307040       0.683469506453259     
 -2.117884650791447E-002 -0.450932539042703      -0.567137944493434     
  0.475936917273366      -0.761559232047880        1.18307217566564     
 -0.219707378301691       0.260424477062856      -0.495413756300309     
 -0.180530245551639      -0.506800347874578       0.118555192704708     
  0.718582357276270      -0.535229032416063      -0.510799933248819     
  0.749095569624276       0.671878292978272       2.128593517680568E-002
 -0.704224426716502      -0.478643137112063       0.851883458867725     
 -0.319180856062526      -0.250768875299159       3.452862615236080E-002
  0.139193275837950       0.514211375680145      -0.451583224468039     
  -1.10408408960341      -0.416846032514163       0.358019231117147     
  0.514304083988873       0.459899016163943       0.517777611214343     
  0.236474343118530       0.671759336303114      -0.640754822144591     
 -0.819757358199886      -0.771446307182645      -0.181371011754716     
  0.256085485944201      -0.464358176124780        1.69540848798856     
 -0.653709176734169       0.709032848764044      -0.827533297470320     
 -0.512254937952223       0.906312768665760      -8.906647654597495E-002
 -0.220252933894703      -0.654125387805897      -0.448594750172604     
  0.642830910901243      -0.419645613356808       0.252644365964660     
 -0.740206862153198       0.225349463921313      -0.793568696480270     
  0.202467399707125       0.226038462152653       0.241935246329165     
  -1.38568096585868       0.753237415655313      -0.489973540291059     
 -0.271485323536100      -5.426623653455648E-002  0.960487239563604     
 -0.829745718233369       0.571231825316348      -0.923875349642547     
  0.123631017672119       0.696692736637290       0.679793514156853     
 -0.526571149527236      -0.788849887298668      -0.880551106720721     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.76824756820684       -2.76559995176165        21.0596267786032     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.26132527576517        2.06185321616430       -12.7327394895875     
**************************************************
     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
--------------------------------------------------
  3.046790069070202E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95104614214536      -0.163737614473261       0.155548118648232     
  5.129322318984630E-002   8.11021301607235      -2.656603915065545E-002
 -4.080165433408590E-002 -4.444002901466606E-002   7.85348213922346     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.54530150082418        1.77308357635120       0.150933581209265     
   6.58424120975577        1.51668229085891       0.293064264297071     
   2.66301664090813        5.87652055719550       0.113909375311670     
   2.45933052498235        1.74723790802386        4.03826147974592     
   6.67999370057098        5.37626136021855       0.478847450670005     
   6.58407245457348        1.58361806906199        4.27076242943150     
   2.67619832303630        5.77531762850877        4.05215371678777     
   6.47401281407307        5.49378229364831        4.64000016585802     
   4.66164960541965        3.75522790243241        2.33415857023032     
  0.523760342235670        3.85251461036211        2.28834103243962     
   4.67815081797096        7.62304239626078        2.20492996900065     
  0.716967497239925        7.64560837017536        2.14853218798499     
   4.60727999215138        3.59735141325008        6.15389103723358     
  0.606852185597531        3.63678339026197        6.10602005104204     
   4.63741454531081        7.86472909904806        6.05911936483296     
  0.675611766931415        7.73908938215582        6.05619802266690     
   4.86877254403742        3.42574234858272       0.246308565355175     
   4.94355125659418        1.71268925965280        2.72585258657172     
   2.69664492790063        3.38067931544798        2.01897077518554     
  0.215511226291190        3.58443636769989       0.349705356641375     
  0.297105397120335        1.59547639923968        2.43283374613599     
   6.51058427473378        4.17333378692942        2.58664483924107     
   4.37213696305754       4.899457161314175E-002  0.231782460335459     
   4.23222207381962        5.67019304216360        1.95732994292782     
   2.73691583239318       3.855958823634655E-002   2.29479706034121     
  0.918149146930696        7.80852226750214       9.244532290967744E-002
   1.06557208471893        5.71153330033093        1.98665956924978     
   6.63956926037334        7.53426591652901        1.96238308689031     
   4.39955699311336        4.10712281070443        4.24299136899212     
   4.31396523412370        1.72271155560639        5.93341198100701     
   2.54797462823700        3.70057304578779        6.58735631324675     
  0.939494943051101        3.97478732636364        4.22310567088907     
  0.908992888933278        1.72467929284636        5.90369676523728     
   6.71673414961648        3.21091066101336        6.07766748085724     
   4.84333063384742        7.27615510335910        4.20951857316335     
   5.24912763004371        5.51951172602754        6.51616545883548     
   2.74621358098800        7.36823671721818        5.80997501048113     
  0.667075749358198        7.29385884747474        4.20374618991645     
  0.325986735214615        5.53883888880758        6.27720817137244     
   6.61884469325558       4.499374583598639E-002   6.35128305876394     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.507501991684     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.826546055174075       1.993902823832377E-003  0.657186152509551     
 -0.522336170517591      -8.059164978045809E-002   1.09104664195799     
  0.111430626108703      -0.368722553245748       0.145771920158323     
  0.974517127614961       0.120164481454649      -0.684171619655439     
  8.394261763925659E-002  0.853755425476006      -4.257118808507199E-002
 -8.533575805174233E-002 -0.910431860711519       6.801644551067978E-002
 -0.536875834013439       0.322616868724830      -0.557830703982634     
   1.64048398405672       0.984787592570738       -1.09292967618000     
  -1.46441101725153       -1.42229587361316       -1.27732407425711     
   1.25424130900241       -1.39307400055103      -0.445420117215761     
  0.533140206376395        1.58770368024429      -0.293884967731117     
 -0.561392427836050        1.06684463533435       0.271222981775314     
 -8.845115723501974E-002  0.378335141884272        1.17113408020438     
  0.924693772236756       0.558421663015478        1.05559654964648     
  0.210110997014950       -1.03488379127994       0.984705957303203     
  0.180806759622359      -0.607076788674370      -0.273665802856498     
  0.550062094052172      -0.486049082568919       0.785061337321174     
 -0.166654903983367       0.235224039049106      -0.431960488095319     
  3.036392044083308E-002 -0.421950408107279       0.456796940932076     
  0.391429916602186      -0.506846331404344      -0.565678667527607     
  0.678194047995374       0.634573250593537       0.114557533638237     
  0.162612568946351      -0.462331345385217       0.387467811393267     
  2.977375305253303E-002 -0.279574855551677      -0.364856446503554     
 -2.411067451126809E-003  0.380612741401003      -0.428554338761764     
 -0.639176504197704      -0.395735719116108       0.676273006511733     
  0.442403497019287       0.418133455402583       0.481640997314312     
  0.234840531365440       0.684687633864611      -0.410743846451348     
 -0.762723200966608      -0.794154927222853      -0.182764754046912     
 -0.136298710507324      -0.401298769220675        1.06352069877673     
 -0.428801059390965      -2.047901334259968E-002 -0.837369404379389     
 -0.527368887430310        1.35446447167585      -0.183938032468532     
 -9.303346935938119E-002 -0.677595758801244      -0.512833641728995     
  0.233459118381369      -0.281807408283990       0.100399084159610     
 -0.725903157567248      -0.119447778570030      -0.843618996414942     
  0.320604777250603       0.208125791321907      -3.872164013084087E-002
  -1.68280464830003       0.236686751980768       0.105714612761020     
 -0.300361063402186      -1.965859433113426E-003  0.923678254816930     
 -0.713783754446326       0.669642263248761      -0.833189495988084     
  0.193476128319499       0.573711827130414       0.624522674840733     
 -0.567008100997919      -0.602385894575799      -0.875568236061109     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.14540499072324       -8.18795281973281        19.2269523298023     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.48447602540770        2.69267158743026       -14.2539297679556     
**************************************************
     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
--------------------------------------------------
  3.046790069070202E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89911317587513      -6.927084771111702E-002  0.141052003293634     
  5.023064764333676E-002   8.00300828193262       4.831646456834485E-002
 -4.217948744367084E-002 -4.594072658082476E-002   8.11868677096951     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.85448353377741        1.46421645584220       0.111566553828651     
   6.95157684631010        1.02683039923955       0.748941760105293     
   3.18451954259479        5.60403402663942       0.326339049786958     
   3.03015858385279        1.51761268892648        4.21622486948186     
   6.98508236982338        5.24394595848041       0.618660826691252     
   7.04846399816912        1.47501215410330        4.57311261944086     
   3.08205470580110        5.49815752196990        4.44072164098549     
   7.00637408879881        5.17644519353081        4.53895324406312     
   4.96635171557074        3.26612245379965        2.31344217283965     
   1.05748686210837        3.30864667417231        2.26351292283635     
   5.06635401398815        7.40720423809998        2.49340497525924     
   1.04165329045429        7.40320853292020        2.39458180187411     
   4.90259036196755        3.31780642144356        6.49450509031802     
  0.874231924150938        3.42615817374495        6.49420415011367     
   4.97052629776965        7.38226258807083        6.63457661359666     
  0.875810376158957        7.41238856378069        6.40695898612922     
   5.61463661828367        2.92134609354654       0.158696920569740     
   5.29937508456681        1.18666041604047        2.95111944300824     
   3.07759496683904        2.86407625556875        1.97249167046871     
  0.565556111201605        3.10137711434333       0.437046065815749     
  0.656838964835268        1.32431132346573        2.60194704996413     
   6.74378716935679        3.58522488174769        2.89830769724959     
   4.85950225786059        7.72209221621840       0.586752095378389     
   4.62001554122130        5.47993956005370        2.16875931609845     
   2.92895974019717        7.61032886448685        2.74282643965092     
   1.23311760206672        7.75402517971854       0.311275130046311     
   1.52154775756476        5.30348654798910        2.25640473391936     
   7.12624582923315        7.03210572281569        2.20046060786043     
   4.47804425677983        3.53598388914804        4.58887178738788     
   4.37151504096501        1.34450699002707        6.22213865909145     
   2.96709905341447        3.68918087284923        6.98980501844372     
   1.30469890487801        3.50285722693878        4.10329517287043     
   1.21098618403456        1.55900506808805        6.24910266828092     
   6.86369343103506        3.22544262330527        5.93369908326007     
   5.26274075734589        6.92744489195543        4.59299503482697     
   5.17294395827215        5.27355775183558        6.93574672843583     
   3.12342820744686        7.01736410767773        6.46589397459020     
  0.695748619256308        7.42252719275803        4.59408533375439     
  0.472314543254207        5.34321130578056        6.70428975985038     
   6.78658777157203        7.72442111147748        6.98384297823074     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.286881049055     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.425035192776216      -0.125420868519461      -0.586489109924904     
  0.174312525675700        1.53928416218535      -0.633912622768197     
 -0.977744620324812       1.026113623801146E-002  0.424302125437968     
 -0.643812373346392      -2.881455993099796E-002  0.418598614766770     
 -0.274798990520913      -0.843388934180023      -0.682852636112162     
 -0.158841862302352       -1.49312780280758      -0.121575903801003     
  0.162353683749602       2.860263255532426E-002 -0.719974410257357     
 -0.427798479579170        1.13236135172796       0.525332293430325     
 -0.618891457641532       6.783876616786054E-002  0.123496689119095     
  3.966661248016799E-002  0.615350484385550       0.351237179479066     
  -1.15117945436390       -1.64066363726611        1.43731424203069     
   1.67079720920126      -0.799213539143931       0.629961047351331     
  3.833766289080415E-002 -0.203031168472656       0.501366434824430     
  0.637124223810080       9.029593638429755E-002  0.212458213304964     
  0.359544285110334      -5.147436447236187E-002 -0.778115641245967     
  0.587458055133162       0.487952804570508        2.11640487569380     
  -1.11674218547216       0.768865891022670       0.952967593880402     
 -6.485632364248395E-002   1.23861597571356      -0.514403560362333     
  0.294390148679651       3.917710743957129E-002  0.235231131247473     
  0.312701674185556       0.404515015555660      -0.166615153187096     
  0.171704834774561       0.607486598617292      -0.256029655689564     
   1.19815341327165       0.212184539476628      -0.654848600820597     
 -0.702762286327135      -3.036876436363938E-003 -0.523951390768752     
  0.804128305707283      -0.770165942633505       0.185759042337671     
  6.308956013070810E-002  0.160815063981778       0.378640339370864     
  0.185822301773820      -0.634675236225049      -0.473635166349912     
 -0.849115692514820       0.750139519590038      -0.430364831627653     
 -0.854266635786090      -0.841892738385013       0.272448687508562     
 -0.102783485669005       0.602262152823471      -0.316787093083216     
  0.533904893240000       0.429562275553920       1.147566562139521E-002
 -0.537672266992080      -0.236797542940609      -0.333128499729216     
  0.293462385843583       0.100915747789904        1.74961200949233     
  0.117349127933756      -0.701317336683959      -0.386118381017765     
  5.928760131811519E-002  0.394908215910867       0.418337064463234     
 -0.239460131749601      -0.296421838736494      -0.508877815762136     
  0.438523285526595       0.188674655099110       0.184137410934057     
  -1.36440783774004      -0.258090273983538      -0.531265080624221     
  3.127785567880302E-002  -1.05108338231857       -1.14352832739710     
  0.687303879730183       0.303713541544349      -0.522121783037081     
  0.772844348816751      -0.146223721937791      -0.855575850405447     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.9171875009405       -8.74514456789333       -6.45327092229031     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.45234935006631       -1.74577974162339       -13.0463091954097     
**************************************************
     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
--------------------------------------------------
  3.046790069070202E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90135046335410      -6.503392840831740E-002  0.149105611004486     
  5.025944732581619E-002   8.00881436467301       4.983262629026020E-002
 -4.218485251620126E-002 -4.594657006901490E-002   8.11971943749151     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.86459655564096        1.46695063616378       0.112117647478309     
   6.97504706020075        1.03059800496061       0.743291843508645     
   3.20021001607836        5.61673711173147       0.322642801895101     
   3.03710339838237        1.52297901421306        4.22673253751540     
   6.99353602179134        5.23985197336373       0.628016406906082     
   7.06008774851388        1.47959486274772        4.58023222181794     
   3.08841649876611        5.48586234474822        4.44426945131693     
   7.00507054767311        5.19176402573457        4.54560419731532     
   4.98194591013657        3.24878641093732        2.34826314802096     
   1.05357996840552        3.29471986969795        2.27713236393973     
   5.04303727833821        7.41928910500414        2.50637002276314     
   1.06378035192063        7.43554068363934        2.41914038969779     
   4.89063064808845        3.30245802320854        6.50348625849817     
  0.872409501893714        3.42333428604236        6.50564243205342     
   4.97040419758783        7.36474968403172        6.62633777192756     
  0.872432359188762        7.39759012430316        6.41394499580503     
   5.65247206165256        2.95402533942544       0.139459847786828     
   5.32692272257550        1.18196204186429        2.95817206539462     
   3.07173856309515        2.89037732025965        1.94376548624284     
  0.595998238138752        3.10649633632725       0.429329797494814     
  0.651197541992964        1.32116294089383        2.62998559671727     
   6.74902120327651        3.57015008185715        2.89875144692659     
   4.88457264957245        7.73378054556837       0.604580843252549     
   4.63881635577784        5.46466082578622        2.16104418768475     
   2.93038925900796        7.63393733876369        2.73413100107233     
   1.22948300242330        7.73875678592923       0.301165823698737     
   1.48368590613046        5.29762130413542        2.24336219206089     
   7.12512190878691        7.02841989011215        2.22690257914780     
   4.46360855195626        3.54013400378025        4.60936931229850     
   4.39187355944748        1.32928976163160        6.24163819838196     
   2.94823580121584        3.71830464141040        7.00234757525497     
   1.28323370091249        3.49229245691526        4.14716444838256     
   1.19423171068097        1.56724460002558        6.25607016087501     
   6.85176337319493        3.18940885389740        5.93581537098588     
   5.25564938031706        6.94113883543211        4.62784153986940     
   5.20586958300570        5.25420332417994        6.96807133497434     
   3.13833173408853        7.05515056942065        6.44724673177812     
  0.705886336409603        7.39373890499574        4.58244219416056     
  0.487040147831473        5.36058100740401        6.71873559673936     
   6.79970252837065        7.74188634893515        6.96116267462241     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.312652351582     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.310331450033086      -0.168900221654656      -0.639480259771022     
 -2.044487647926731E-002   1.28415886158229      -0.654042207505097     
  -1.12226617432757      -9.682136712893805E-002  0.555692201352870     
 -0.679925614717524      -7.435925240350572E-002  0.569108933858917     
 -0.213233905448426      -0.717983991238929      -0.455606597588777     
 -0.196931569739958       -1.73870508149246       8.436737952586770E-002
 -5.875551161335672E-002  0.117359963002787      -0.678152459539080     
 -0.287268205131407       0.962091418475135       0.522415086323263     
 -0.931604453311214       0.178231582933206      -0.222371683140931     
  9.693052177852904E-002  0.916441832649772       0.353038782005413     
 -0.627450443725257       -1.78795138411912        1.25252740135047     
  0.730356078939987       -1.40163998943562       0.303495042482230     
  0.406846689244503      -4.520312738227502E-002  0.642234487377975     
  0.507755637383601       0.283940005275010       7.621484144387783E-002
  0.895648809416507       0.249475204201336      -0.539529165627237     
  0.593109733205686       0.582034519612036        1.79840748079317     
  -1.16859012320152       0.447250462180850        1.16857655815808     
 -0.355973432680457        1.39224649219625      -0.539246556955749     
  0.534083620878631      -0.104787179605110       0.532900756709254     
  0.190287259810533       0.215132462640000       8.162248480311178E-002
  0.390061107253120       0.748601967375381      -0.517001448752065     
   1.32295188654378       0.310340826896789      -0.459760827747699     
 -0.785712617840673      -1.927226499626501E-003 -0.693309832289084     
  0.665971637844876      -0.596556388190245       0.383627506286023     
  0.311274952539983       0.171326763873250       0.420136140739928     
  0.298109713162494      -0.442493175364125      -0.275694459122692     
 -0.590992917669360       0.738435376089486      -0.259754823746218     
 -0.538521511710142      -0.594133381638226       0.279998202254191     
 -0.140326799927490       0.517028913356604      -0.479006447678000     
  0.303092357627003       0.653815450571352      -8.372777489920386E-002
 -0.340927218660838      -0.424846168698384      -0.455381310175860     
  0.405215065175921       0.161575791994913        1.28062444369575     
  0.316046262484947      -0.870263070847054      -0.361706750638164     
  0.168193862084001       0.926172815320662       0.488320444277062     
 -0.267115051765688      -0.455462752168787      -0.756459172415284     
  0.173599465559678       0.438874755160438      -2.335766091359346E-002
  -1.60406190575709      -0.560588916297086      -0.424215431428358     
  0.102443442805082       -1.01234403068923      -0.867385408799803     
  0.604686387353396      -9.238526228443867E-003 -0.663767891068292     
  0.561243836782086      -0.166591634678997      -0.723414249289612     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.5132548470619       -12.5089916497736       -10.0407199890202     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.36782743052486      -0.678580819460524       -15.2432896160127     
**************************************************
     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
--------------------------------------------------
  3.046790069070202E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90500800942151      -6.128597667317210E-002  0.156146747935273     
  5.028931775850487E-002   8.01378740274425       5.012287908785695E-002
 -4.218955225678570E-002 -4.595168889615048E-002   8.12062404125381     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.87531473208713        1.46854463098269       0.110737569699972     
   6.99828034277483        1.03578447003882       0.736687191866852     
   3.21315834481705        5.62868443044670       0.317823418339699     
   3.04291939679216        1.52811832063646        4.23779539682601     
   7.00330007536365        5.23236922646222       0.634432624367535     
   7.07258676401092        1.48030578228898        4.58576676120917     
   3.09405634058819        5.47300213483339        4.44563175656074     
   7.00350573755448        5.20700259013595        4.55258819213306     
   4.99508476716322        3.23331842637599        2.38314082166736     
   1.04990912558684        3.28515361197346        2.29175722714872     
   5.01640576964183        7.42458139956052        2.52244719125038     
   1.09129715344656        7.46230369060957        2.44694703995545     
   4.87914807171033        3.28529786791900        6.51467257965004     
  0.872393992040478        3.42256927642674        6.51576350585836     
   4.97375413851633        7.34619353796155        6.61720322411170     
  0.873297857362088        7.38375755358011        6.42923645469754     
   5.66970352260100        2.98890698673350       0.142113940118349     
   5.35035104426644        1.19327338074958        2.95444838806654     
   3.07569898520641        2.91277210326374        1.92297824873839     
  0.628491405740244        3.11257497977208       0.426556479936002     
  0.650013854088584        1.33082894050249        2.64572569997932     
   6.77346873976271        3.55666670821113        2.89018357196942     
   4.89794031256512        7.74303271757041       0.612484240619472     
   4.66822955734314        5.44186780511576        2.15696358516077     
   2.94539262208027        7.65768396909625        2.72737869063904     
   1.22814867135794        7.71319264943000       0.286704751776024     
   1.43500356959503        5.30627062635373        2.22351097234217     
   7.11447085047789        7.01527423881400        2.25756835713781     
   4.44666523977536        3.54631863072137        4.62119304312845     
   4.41693756010724        1.31842376987228        6.25866270750197     
   2.92489172362395        3.74226238267082        7.00325568374229     
   1.26668046616849        3.48210867679082        4.20818604598294     
   1.17989845738979        1.56307020175471        6.25671350418513     
   6.83951703123461        3.16390113288063        5.94294119422408     
   5.24259915345780        6.94810144008760        4.65121313550177     
   5.24081275604136        5.24294799231936        6.99855526866799     
   3.13004914895060        7.08130057759506        6.42391300693585     
  0.716042158293760        7.35137831316348        4.55419413339804     
  0.512203697257568        5.37634810178109        6.72440897947839     
   6.82608817049270        7.75694410928153        6.92889369772068     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.456984552184     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.225676935165565      -0.169754790673791      -0.665182580536144     
 -0.222644350070237        1.00944705779134      -0.630129774235755     
  -1.19771784369077      -0.242386559512081       0.623881834612790     
 -0.699340866153056      -8.491368473127302E-002  0.753550320480529     
 -0.127032968116348      -0.576630866959150      -0.200119424547565     
 -0.218464535861871       -1.85141456901738       0.307863091420691     
 -0.321299307859042       0.189566823366758      -0.555052424550934     
 -0.118325353263856       0.833616045710524       0.458696992566367     
 -0.948487810230247       0.356632786150763      -0.475569453964814     
  0.172388792862660        1.24497680360753       0.449392985210267     
  4.039946135139250E-003  -1.68513682627269       0.968261083729635     
 -0.287224981840747       -1.89915506207559      -3.966946578073560E-002
  0.733081912429719       0.189742320513550       0.704627117995797     
  0.440640529500091       0.348375556264109      -0.136021968134509     
   1.10422847465759       0.502641727054621      -0.314077324819941     
  0.661752423731389       0.623271925157005        1.06401749825477     
  -1.14818412655378       9.775422196453756E-002   1.24736118584215     
 -0.581914557445232        1.29269811122363      -0.535298578379115     
  0.640981533980451      -0.202586187988916       0.767052327167148     
  4.004527904340192E-002  1.943135293615799E-002  0.190734507618274     
  0.583003546179251       0.675066914374707      -0.707050751964353     
   1.13174427927726       0.344813742554247      -0.305267448997276     
 -0.786897350605189      -1.953506461846175E-002 -0.755817275018731     
  0.439330855920650      -0.453353800866765       0.503195182977329     
  0.425374600137288       0.163692313637687       0.413441030595738     
  0.366804155621816      -0.203614859197842       6.726364010748347E-003
 -0.266283588125820       0.568530557025015      -8.091051089272187E-002
 -0.169054533305574      -0.230669459313378       0.229131245196059     
 -8.390795318844051E-002  0.379554104354897      -0.541585309625054     
  8.948466572856460E-002  0.720039039248449      -0.155743435926985     
 -0.151027046229402      -0.540447271321275      -0.477366345364812     
  0.495267890792863       0.242878202509805       0.647591626025375     
  0.463889238072279      -0.890093286582120      -0.268623375516735     
  0.284934885171924        1.21758408289296       0.516938161353374     
 -0.271802713417191      -0.527256359246448      -0.947341548337573     
 -0.119606816100466       0.668558159010936      -0.235284025194959     
  -1.43952581346361      -0.718921648618459      -0.293470506704247     
  0.172952124281135      -0.880774858532242      -0.278894830290677     
  0.450569992489283      -0.307289179940760      -0.694082912120819     
  0.197063899079607      -0.169082576704983      -0.548947459769859     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.34888450795481       -18.3568151753084       -17.5394114451841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.52649273094362       0.139440288805451       -18.1575560877360     
**************************************************
     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
--------------------------------------------------
  3.046790069070202E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90943876512772      -5.673238843488632E-002  0.159939936674955     
  5.030379938236565E-002   8.01622697820044       5.029852882060357E-002
 -4.219005645847764E-002 -4.595223805864044E-002   8.12072108974723     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.88710161988222        1.47025466184390       0.107411199309954     
   7.02086743788885        1.04423573132545       0.727435625092571     
   3.22445074254944        5.63905058745693       0.312010332590034     
   3.04688261339824        1.53409848330617        4.24822126575280     
   7.01352211186821        5.22268367317528       0.639257405233726     
   7.08509075458731        1.47846858277202        4.58727458695254     
   3.09890252857572        5.45904166235280        4.44359342694237     
   7.00079172900465        5.22300536067740        4.55672829540292     
   5.00430039196797        3.21875657032453        2.41551523018308     
   1.04713421834608        3.28250906892352        2.30644648362652     
   4.99008354562278        7.42034844343231        2.54033845905978     
   1.11710897909114        7.47687750560893        2.47594738238212     
   4.86948445317044        3.26909828266032        6.52803641597977     
  0.875428593749296        3.42319810430652        6.52346724210683     
   4.98321798382867        7.32773242764455        6.60394707687555     
  0.876700322833726        7.37137186818384        6.44774467017762     
   5.67158760980874        3.02255566792288       0.165751186423797     
   5.36298513589455        1.21954288330699        2.93713178368687     
   3.08782789426891        2.92761183954379        1.91318388167344     
  0.659460802045859        3.11596991604221       0.428028327977305     
  0.655405036559436        1.34915113095279        2.64877045402894     
   6.81308093742157        3.54714911278688        2.87580294653080     
   4.89598367827021        7.75129200084348       0.606157934237518     
   4.70002148001949        5.41375827185562        2.15792032974967     
   2.97160274322776        7.68040485679429        2.72064667059106     
   1.23129445844107        7.67777148479357       0.271503548955226     
   1.38443292515580        5.32120510747350        2.20177099016638     
   7.09787046184863        6.99984720130053        2.28805788933754     
   4.42672303399879        3.55297365221575        4.62323446130915     
   4.44660295844599        1.31618638815139        6.27368765888518     
   2.90073477221368        3.75771781835854        6.99345345074169     
   1.25941892067648        3.47072751774073        4.27680361775825     
   1.17155429672218        1.54703602562188        6.25303784348990     
   6.82878441849342        3.15424172541262        5.95088635665450     
   5.22686638155839        6.94799964277318        4.65768736750368     
   5.27261586983493        5.23852619094772        7.02191436781782     
   3.09836529249704        7.09551152195986        6.39529882836661     
  0.731404405750807        7.29355569372470        4.51745192115702     
  0.547848099517897        5.38486856590560        6.71818395482064     
   6.85248022650890        7.76735502337551        6.88480540665896     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.653628283486     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.172282914205234      -0.174815857035753      -0.607428938093464     
 -0.433388271937308       0.760093169284377      -0.570032351462885     
  -1.23984327831586      -0.378285926371330       0.633206476744317     
 -0.708698482252834      -8.724984177284996E-002  0.895602806117185     
 -2.313926497944723E-002 -0.460872647692927       1.847840738659071E-002
 -0.242309590500672       -1.77416675658597       0.485262865913693     
 -0.622765579226540       0.278415714209074      -0.392712511115258     
  6.635799856866072E-002  0.703991682609343       0.366470095558203     
 -0.699089205128490       0.603547160416666      -0.689586886046171     
  0.278159349928957        1.49988338112014       0.531872220290392     
  0.667244797294026       -1.37056921573331       0.574490857453189     
  -1.00108847435063       -2.14613864831453      -0.360519302393500     
  0.984733296004299       0.473903711587136       0.678314957982501     
  0.413926881456474       0.280708524819231      -0.368977577340584     
  0.834544304846618       0.684107994485299      -0.114602869508722     
  0.821362698797152       0.574707236248274       0.265789850425386     
  -1.08744949502966      -0.208622472279103        1.14574619174162     
 -0.665915176481161       0.957659340032342      -0.443531728735696     
  0.595995341404655      -0.252328155460504       0.906038911327589     
 -0.110691480523867      -0.132798913221220       0.129255938325070     
  0.688034361147716       0.393055787342212      -0.771241058835753     
  0.690919037483898       0.331138989777259      -0.173615957551480     
 -0.697124264360318      -8.793383407557424E-002 -0.693978591181357     
  0.203625657097075      -0.315874635687670       0.546601770933081     
  0.306061557683341       0.111073273063692       0.376700469518644     
  0.345593436774399       5.075912532916374E-002  0.327081045188486     
  6.237922360745986E-002  0.337191310053821       6.296798727581927E-002
  5.637803399273068E-002  0.115382844467914       0.122048523429640     
  6.983302378744083E-002  0.195103047359827      -0.468019972809159     
 -9.628830344033604E-002  0.647988373115646      -0.223761771215508     
  7.048485310104449E-002 -0.590565046161494      -0.397559059802237     
  0.542734581083272       0.324774558526010       5.409763580104405E-002
  0.516131054740758      -0.780558677620721      -0.141499303161453     
  0.390765995614339        1.23074535357598       0.477960852631809     
 -0.258264298256589      -0.514314188845138       -1.01342480758044     
 -0.386615553771070       0.814810376855422      -0.424255819978260     
 -0.879054970020838      -0.740076664531169      -0.154001973591138     
  0.185411775390286      -0.651340881157115       0.336364398343096     
  0.208572931137892      -0.526174023484710      -0.594851073141044     
 -4.760014582428328E-002 -0.145038869566397      -0.342815362303551     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.944384609642640       -24.6435007469915       -26.4572157080032     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.569237448808755       8.753956611626885E-002  -20.3742183216997     
**************************************************
     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
--------------------------------------------------
  3.071685927747207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96301803131117       2.864217166417315E-003  0.159305417612949     
  5.012978070092124E-002   7.89859887020807      -5.977349521693853E-002
 -4.179769417650898E-002 -4.552488795672196E-002   8.04519939300144     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.07496770722209        1.17533549932673       0.785962037198360     
  7.879692617653786E-002  0.943343076197242        1.30085035846551     
   4.13139495111533        5.39337711617567       0.794535565006481     
   4.01127798007658        1.36672150662539        5.03366460053009     
  2.634973442083928E-002   4.92733686744529       0.950485858916155     
  0.268591004723990        1.55009464530364        5.09912378752036     
   4.20346000006087        5.31994260200494        5.03065000024689     
  0.137797532787830        5.12871046076003        4.89190133713759     
   6.03793760402077        3.10984629782158        3.06061448336966     
   2.18440586937358        3.24824993224138        2.88093491543193     
   6.00622966567766        7.08025781395884        3.10853155743604     
   2.04058335126578        7.12375776215486        2.98871327814870     
   5.95681917682562        3.17318239921146        7.11613868029644     
   1.92516449195011        3.27138221991323        6.95861933736581     
   6.14401925521738        7.14869244423313        7.14498457202736     
   1.89257501530226        7.10214624452669        6.97112100176278     
   6.58742250220435        2.83567645550059        1.08696157280611     
   6.38653678390819        1.26628848616388        3.42905807504100     
   4.20358446923015        2.61050119409656        2.80263517010332     
   1.62912578459851        2.99902208111643       0.988814507306912     
   1.82707778006058        1.16770250152306        3.34542928821898     
  6.492909370998698E-002   3.42805958105862        3.22472396038413     
   5.78297216705583        7.54660305187407        1.09237180765785     
   5.83909764935763        4.96183003970901        2.38541674123623     
   4.20723597986548        7.30407713241430        3.44228305626040     
   2.35055019169515        7.26129740548226        1.13971756990802     
   2.15557008389939        5.21544821677638        2.72932783960235     
   7.92531500329931        6.76927216295865        2.82383739887685     
   5.71444996175680        3.52443477255279        4.86944488826941     
   5.64207612875576        1.22792986506711        6.68430927892789     
   3.98825540340415        3.61184324738742        7.21249728109879     
   2.33214342446679        3.16872177713323        4.89527572617745     
   2.31953019681548        1.17536185180656        6.83317181430473     
   7.91822901464628        3.23078572042583        6.80763811787857     
   6.25075347669509        6.55899333331431        4.83524721948445     
   6.09628606907049        5.17651361282980        7.39244991461958     
   3.79629871460884        6.69745707360870        6.79690998342570     
   1.74061686931895        7.01080755137672        4.92195247999053     
   1.56223351818327        5.15979546593289        7.25279554104515     
  7.854981084742339E-002   7.63097248916779        7.33138152862541     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.199839297238     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.710109469614403       0.870855770995717       0.516175402709030     
  5.891417738530243E-002   1.43109726039568       0.648173255549302     
 -0.823724623548766      -0.290271909890052       0.749387961427329     
  5.055713710107455E-003 -0.273135210636876       -1.23118792312174     
 -0.238375674313645      -0.378956839069609       0.961424389407426     
 -0.737698907021466       -1.89182812670331       -1.05624971041602     
 -0.803288433404721      -0.476132847277746      -0.564164526824182     
 -9.709726323591958E-002  0.481031127603108      -0.453386923123279     
  0.964241993936789       0.184908894662072       -1.43796867262489     
 -0.679480273599228      -0.974772034757189       0.297780876630392     
   1.27333882916483       0.386169534800446       -1.82537823263215     
  0.301086460248693      -5.630437956988250E-002   1.11014142983904     
 -4.298211286320280E-002  0.624287035586876      -0.148716816568576     
   1.38366578365985      -0.486181052260174        1.18007892143840     
 -0.430831478607154       0.282488955219744       -1.17546243210538     
  0.787920165189415       0.393136047811615       0.175218154673646     
 -0.974236693438636      -0.497427115326950       0.387171301650629     
  0.474039718019251      -0.391443854378389       0.564882179774180     
 -0.621858387949363       0.340365045698176      -0.820923805581086     
  0.902081717736486      -0.194895335117859       0.270174367679592     
 -0.190277296727664       9.190792863677807E-002 -0.937694934319225     
 -0.538822835345150       5.732984261100486E-002  0.402921634136050     
 -0.336121077744798      -0.361883105094262       0.237421006388734     
 -0.633285944055219       0.410452718051104       0.802107230348586     
  -1.46229654315579      -8.504152073545794E-002  6.170456991377797E-002
  0.561033861536551       0.969172065668442       -1.34428233459609     
  0.848011489726775      -0.832316068600705       0.339561642115667     
  0.150820354028198       0.258607739893179      -0.367261620727134     
  0.139116323076035      -0.143365279364145       0.693350124496856     
  6.869284550482641E-002  7.632100359072000E-002  0.703342914723478     
 -0.275373846667746      -0.890379274506862       0.185875198917639     
 -0.268472471801920        1.17255300252625       0.117891512635320     
 -0.109740377948096       0.632520877040151       0.200427062377498     
  0.243072620820057      -0.290168038149499      -0.514097041284343     
  0.156640622249585      -0.182568222365345        2.40122344583517     
  0.533111407919651      -0.274517893323538      -0.134866257479313     
  0.664901072322572       0.832373496355374       0.696045112720447     
 -0.380455976497870      -0.571957269481835       0.127094639084230     
  0.374513784568519       0.657102479418060      -0.847126754881105     
  0.457809430387235      -0.606924782497509      -0.973488280005098     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.3980312974977        23.1483416202915        14.7373194867841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.34147616537326        13.9419331236275       -9.69613620187616     
**************************************************
     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
--------------------------------------------------
  3.071685927747207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96804721989226       2.774645129229338E-003  0.166551265169592     
  5.011906235717010E-002   7.90538736624318      -4.939731839105242E-002
 -4.187268969446540E-002 -4.560657099259342E-002   8.05963449301069     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.06799776045314        1.17361196221979       0.795450849945714     
  8.092803530635079E-002  0.944438421742825        1.31350128393807     
   4.14328528116306        5.40503956429953       0.814895393750997     
   4.02395468826870        1.36174833319572        5.05604046521774     
  2.719218267381986E-002   4.92434424165062       0.961721104277045     
  0.275342945345876        1.54218103051549        5.10846454950931     
   4.20335719007703        5.32266499117821        5.05299117028276     
  0.138827381120324        5.11459382394306        4.92862951238041     
   6.06145623617633        3.11991448306267        3.05791686037191     
   2.19891612485194        3.24697084046738        2.91761090811446     
   6.02269035918587        7.07782437735196        3.12034448179321     
   2.05271668619369        7.12633394710586        3.01427924756187     
   5.96533986158502        3.15617011713440        7.14872246167158     
   1.92977604925719        3.29197801945391        6.96749438905364     
   6.15131904310767        7.17586935325213        7.17574378631860     
   1.91872033298123        7.13195554396553        7.00628989271366     
   6.60451372761129        2.84142012468820        1.07741370532727     
   6.42233693620479        1.23543121696653        3.47733939205512     
   4.22220248955092        2.66913317592202        2.81730048594213     
   1.63638837608954        3.04466067698230        1.02658873060453     
   1.79689859345569        1.17684777703226        3.37410629245101     
  5.610865758014690E-002   3.41703345578851        3.25297047468207     
   5.78873309350679        7.55317583188335        1.14552010585824     
   5.82782892007772        4.96280229724956        2.42944541093926     
   4.22621910693860        7.31949828375422        3.51765256206723     
   2.34483491816389        7.26262127865898        1.14041275295177     
   2.17986204040083        5.19095394691647        2.76299781010200     
   7.94306272087492        6.76250615782535        2.85414489738290     
   5.72315753655244        3.55350228504827        4.91896565372546     
   5.64548793759686        1.25726077998998        6.69315928729879     
   3.94400687655067        3.60968669262231        7.24464731703971     
   2.32741244364022        3.21902411696482        4.95000049410636     
   2.32677822253816        1.18715893795668        6.87238461883790     
 -1.219149741733834E-002   3.18364937981211        6.62614896040058     
   6.24250937810900        6.61611150522215        4.85614549888927     
   6.09303972428845        5.19570777841069        7.40248784142775     
   3.77604140819292        6.74186599464736        6.80215275039569     
   1.75217149679460        6.99976128649437        4.94407948519886     
   1.57697421037666        5.18014880160863        7.27724639931015     
  0.102221249553337        7.57848197376139        7.33133215623192     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.395804775100     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.766574647934629       0.994449955851175       0.503483744241116     
  0.184373582333382        1.15293186870782       0.415380033732271     
  -1.00133427157530      -0.440182952752997       0.523214807082591     
 -6.827365545906559E-002 -0.135808546704011       -1.22094559501885     
  3.208404049129419E-002 -0.135141628587350       0.874501331853106     
 -0.853599671800409       -2.19994628633836       -1.08709285931725     
 -0.782687153741126      -0.379571445367298      -0.507719633392685     
 -0.213941027542269       0.795914980499947      -0.469556535193950     
  0.764003178518918      -4.987400066258645E-002 -0.410257413215519     
 -0.789190508023808      -0.809922649821284       0.273632516898433     
   1.13533565018146       0.456714800087497       -1.33089782550344     
  0.224870017119972      -0.239917380747646        1.11611707014525     
 -0.145080045303315        1.05721799312340      -0.355094512907517     
   1.45144893273957      -0.481855178978792        1.42139455831292     
 -0.377534476374603       0.182055242079055       -1.19031897113067     
  0.431231591453352       4.822211299572691E-002 -4.567720717052375E-002
 -0.949252572176404      -0.511888877582164       0.535171602930503     
  0.238167384857088       7.420655306826857E-002  0.156340139994202     
 -0.696640735450754      -8.227034263454783E-002 -0.834036070067545     
  0.772467493150899      -0.493073529697342       7.576065002357754E-002
  0.213068135280188       0.136526257744865       -1.16762272087464     
 -0.490761661388839       0.170674725584876       0.265954984217351     
 -0.365879669672909      -0.263125304894109      -0.112160440568861     
 -0.441049013629399       0.580929298981214       0.598724161134064     
  -1.51477934908091      -4.064629845734941E-002 -0.350217011954760     
  0.671102196146302        1.02290703148288      -0.950783513913121     
  0.846683826326980      -0.382447101980628       0.275393234618108     
  7.695249011034996E-002  0.202358638469649      -0.536025749698163     
  0.289662936342086      -0.378344662044111       0.192837405769983     
  9.259684062899379E-002 -0.276421798692923       0.914242434613146     
  6.894090997301906E-002 -0.776459710823252       0.303774913505236     
 -0.139361357206795       0.825415417317700      -0.316275912761835     
 -5.496677471883461E-002  0.610569990169971       0.177954603068864     
  8.578433768467343E-002  0.237839738053377       7.967539707559789E-004
  0.445698592854040      -0.490644264130852        2.47439454998384     
  0.522950407614434      -0.519156723322841      -1.405250745009737E-002
   1.20674665886351       0.676171012444475       0.872036480139980     
 -0.368715726557150      -0.514357148060179       9.834227488209736E-002
  0.185726105645396       0.502677542036673      -0.759077714424666     
  6.501255901816523E-002 -0.115858564389700      -0.439454234396086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.0544857725190        16.3537964959479        6.26209562545394     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.95752281089234        12.7279478268360       -10.0106177574232     
**************************************************
     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
--------------------------------------------------
  3.071685927747207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99540123522453       2.249321655185976E-002 -3.152749263168574E-002
  5.085082090835353E-002   7.91020372178643      -0.185332246654752     
 -4.192470146472065E-002 -4.566322076864567E-002   8.06964569269470     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38776487606185        1.42872812682460        1.12804540050163     
  0.343136904891990        1.11070722413447        1.08198469469164     
   4.30761937619453        5.42172314033938       0.936634105360540     
   4.27880925730068        1.37020790976629        5.15536834873572     
  0.464206682851948        5.19696913474951        1.40417351471817     
  0.321673176935082        1.03206716579823        5.45391344209220     
   4.24331249706761        5.28949063122713        4.86702103418696     
  0.185072442578612        4.95182173522298        5.38387532197233     
   6.22000290255252        3.19242067917808        3.19506736456277     
   2.28749717341501        3.23811557187078        3.29042085573011     
   6.36266579786542        7.12029249609860        3.08085150489009     
   2.39309282674979        7.30350684395201        3.20095079134449     
   6.32170177685403        3.24792735433679        7.19157732814628     
   2.33187874962111        3.25087794594174        7.26853462351966     
   6.21209430006418        7.17753150029508        7.09077768641105     
   2.26049573421821        7.10500778056211        7.12419702651600     
   6.42538605543059        2.71070591619133        1.31854393515359     
   6.42946983371124        1.51804860951773        3.86100672726413     
   4.41985129833236        2.85260533886115        3.07554682036063     
   2.13814423368515        2.79271837117310        1.14081242887639     
   2.05762927692488        1.33227721948131        3.76435715905164     
  0.195149236313179        3.63144934995790        3.64184117432283     
   6.03150951110109        7.40250460212599       0.988789393250728     
   5.85538955609425        5.07123479474582        2.75710471457960     
   4.29660526627574        7.40139067846471        3.53644140633388     
   2.44183044949645        7.58386942647762        1.00902961561796     
   2.47081646843204        5.28030632718511        2.84528122399763     
  0.382958680653574        7.20595377456411        2.94428949850106     
   5.91035677512731        3.68444172193936        5.22742566264171     
   6.06803918253461        1.20141078007083        7.05760771853770     
   4.38475871042339        3.30182101108791        7.56185708537269     
   2.60128899754621        3.44011144101301        5.30236546177770     
   2.56225811836342        1.19868459596090        7.06387994862104     
  0.247966125857536        3.04805158376868        7.04064910390447     
   6.70062339952603        6.80723427961118        5.29029213404678     
   6.52719135573731        5.12736782607738        7.59911143634675     
   4.33254046764060        6.77432612495219        6.89461474980122     
   1.92712116471630        6.74358290209773        5.30636426524679     
   2.05886380151763        5.13134990523385        7.77286073778694     
  0.271175539756482        7.52008950464440        7.31985907217810     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.786138061347     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.689512796578511      -8.088493159412022E-002 -0.823503048194563     
  0.164699414274958        1.03837769720124        1.59866343472819     
  0.467630804495055      -0.312587550212071      -3.751502728285309E-002
  0.224599167958489       0.910943389934240       0.733747704144945     
 -0.566878349447126      -0.179337285965389      -6.055824536753051E-002
 -0.397183525483895      -0.121806418132748      -0.786217620627592     
  0.118527642266073      -8.167757449471731E-002  0.373319462470594     
  0.367657292867283       0.923267680420905        1.07317208005837     
   1.10003745120089        1.19261812126251       0.691516729095043     
 -0.200087874527832      -0.212881836868955      -0.649859177503317     
 -0.203417115618449       0.676619506654684       0.393550173235097     
  -1.60225891187664      -0.186794914968830      -0.619159151203799     
  -1.06985517794976      -0.550425694045148       0.912005951548878     
  0.234620157888239       -1.41593632968891       0.388018480789014     
   1.09389833760174      -0.939671095377255       0.826521669519122     
  0.585382618959087       0.466760752411371        1.01833060112530     
  0.868017555259198       0.289129949145191       0.353754767507505     
  0.604145977860087       -2.18938041002262       0.170190455284989     
  -1.69432413446031       4.093867968352507E-002 -1.628840377689115E-002
 -0.307686104909704       0.697070814915596       0.850700030203451     
  0.356236853761045      -0.874492272692268      -6.736716278548031E-002
 -0.269896275887953      -0.447911028837854       -1.83653546976369     
 -0.130203619838100       0.309498948701711       0.131529593792824     
  0.370768507115630       0.444829700608343       0.205929512011823     
  0.148319867921461      -9.751157052666218E-002 -0.256757774918831     
  0.745827317422118      -0.559567383293518      -4.053329388220953E-002
  0.620779467278474      -0.198169039186731       1.707458142268205E-002
  0.162965835859140      -0.459321791307526      -0.680305721413931     
  0.206489155535431      -7.689453219704015E-002 -0.694497591501222     
 -0.213231577695636       0.305106538055978      -0.456676373587711     
 -0.269955025791878       0.539885358273453       0.318735114320555     
  0.104434739777713       0.782300370586802       0.162691394072429     
 -0.258728839042476       0.221376048283966      -0.742287608410925     
  8.743354017648346E-002 -0.606961632873129      -0.335199205384487     
 -0.790512608005128       0.383758878291907      -0.968671326271475     
  0.416926206820672       0.785879478854949       0.216638642068103     
 -0.488305591704911      -3.069882862174250E-002 -0.224097527566761     
  0.367158823416194       7.476010783923018E-002 -0.404664337748301     
 -2.005883747739269E-002  0.392430117707567      -0.502720633431047     
 -0.275027510822531      -0.858648328626427      -0.280516181383474     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.26450044768695        10.9938983864640       -5.85661287722112     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.22243837544563        16.8019774110202        7.48873535647614     
**************************************************
     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
--------------------------------------------------
  3.071685927747207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00503566139803       1.921086910320950E-002 -3.916485720639633E-002
  5.089861734381321E-002   7.91017560917057      -0.194630088945708     
 -4.193787793701892E-002 -4.567757221641993E-002   8.07218189353131     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38050203316220        1.40992162041418        1.12779340513887     
  0.348721448453798        1.10603313742585        1.09063039590611     
   4.31285839763847        5.41747548509386       0.930787702663995     
   4.28288323107457        1.37892948446227        5.15792527879671     
  0.460244321674239        5.21039339453462        1.39778574282084     
  0.330845945345820        1.05057097140868        5.45081446759729     
   4.25755478682409        5.28635939217636        4.86419444318114     
  0.193651362155106        4.95007537010679        5.38759039417907     
   6.24837640824050        3.17285909548232        3.21623396114771     
   2.29860120313624        3.23054078029662        3.31292187294553     
   6.36700863926238        7.10940280631837        3.06502424911407     
   2.39792349429782        7.28761447696545        3.19132918078145     
   6.32912389085075        3.24632869267446        7.18294413429728     
   2.34296093601449        3.25644283513657        7.28665308905929     
   6.24240464857263        7.20594754871382        7.07895006263231     
   2.27773111852142        7.08643364510181        7.12960303259144     
   6.48173424277965        2.66942967251449        1.38874830477127     
   6.43469813177641        1.49833858003397        3.82979186028826     
   4.44623475846651        2.85114157001146        3.07571002104318     
   2.13126718932245        2.81103261007829        1.13465807204212     
   2.05281516114785        1.32088389091341        3.82153265429762     
  0.213447171180924        3.63725462415350        3.63194086637284     
   6.03429509041681        7.39512698993038        1.00576226009844     
   5.88303805110951        5.09213431263178        2.81259984498524     
   4.29623766223749        7.40963166297695        3.52856920345899     
   2.48032666725547        7.62979635469670       0.971909464798005     
   2.43770450827013        5.32294891000501        2.81817183408243     
  0.449886699487206        7.19762866427600        2.94010901532468     
   5.93982148813539        3.67264580582840        5.18020178603897     
   6.09784105046904        1.21487924774148        7.08480222538450     
   4.37815038230664        3.30273318170779        7.56930358185653     
   2.59075411823685        3.48416344827871        5.36178823562885     
   2.56292531386835        1.19932439510808        7.04618645429060     
  0.330911327390828        3.02948969568812        7.00269213350839     
   6.71063484793307        6.78957322153313        5.27445413092051     
   6.50894723361060        5.12357302736623        7.61816056158188     
   4.33810783458500        6.81003793063616        6.92600728003702     
   1.94402229230120        6.75003123252592        5.28140250877921     
   2.05492203261763        5.09841081492542        7.72978850052252     
  0.299357570672991        7.48081830177336        7.32567902052930     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.843296434687     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.453771329512684      -6.205911783063603E-004 -0.662357746461286     
  0.202688223714286        1.04084004964587        1.52922734852035     
  0.645418709960261      -0.200390090475409       0.160744837944494     
  0.103837740747447       0.714560300861859       0.620275574027060     
 -0.556150319650336      -0.341266831420219       0.133512675184689     
 -0.194967609582242      -0.384889296594925      -0.763849366534059     
  0.184981049326471       0.105340165262030       0.364607609590361     
  0.491775785433883        1.02689403219027       0.858427942037011     
   1.03996201689469        1.62573540625606       0.474152575628043     
 -0.284399407783728       8.875568713461748E-002 -0.765083337492717     
  0.109760691719692       0.799540495403411       0.523806106369130     
  -1.46578257075934       0.174781486224780      -0.324514305794018     
 -0.487884917052188      -0.478999814566103       0.850457672587823     
  0.219486373148601       -1.91203039739753       0.213701550079865     
  0.805502359627064       -1.44371058024935       0.990131507758348     
  0.490031445501373       0.763820260410828       0.320055531677065     
  0.605209373862058       0.425845672062255      -0.162190670922898     
  0.714535694907024       -2.46392379217726       0.526628312430907     
  -1.93797508885320       8.250017717527187E-002 -6.258465592436948E-003
 -0.208581651571432       0.577516226210045       0.527259556330995     
  0.576114520061595       -1.07294255276040      -0.177759574832446     
 -0.325495973806055      -0.493785163185430       -1.64018435488839     
  1.141068118678118E-003  0.331870347021762      -0.108032104186117     
  0.167539983139355       0.152389144523971      -0.177100234560704     
  0.115314483870160      -0.130006142227806      -0.214276874033152     
  0.709738397395470      -0.773133697108009       0.209233661285050     
   1.00028431011211      -0.384009462266171      -6.712277941659694E-002
 -0.630818444054705      -0.371677639500331      -0.841331011902443     
  0.119695619693228      -0.107644245392646      -0.278306180255012     
 -0.155071670469481       0.528536042039595      -0.519920099239471     
 -0.732757425209822       0.487978165856426       0.334704212015667     
  0.330736863557349       0.646186761077290       2.405043294835669E-002
 -0.163789265896634       0.440764653260192      -0.643411804258653     
 -0.356175381512270      -0.422653904702618      -5.438795640444105E-003
 -0.843376277810134       0.570713546466722      -0.797145830372030     
  0.480315305123053       0.498553506997278       0.104367459087722     
 -0.525710529423956      -0.186766213484371      -0.373244980951777     
  0.422276757374976      -1.081395524595036E-002  7.878261163828472E-002
  7.425929780769218E-002  0.819261332656993      -0.123578083025494     
 -0.329798654722052      -0.727657098676387      -0.220896096902214     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6273884045884        14.7363957638604       -5.89071707871795     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.20550056219393        14.4070636078136        6.66046704757847     
**************************************************
     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
--------------------------------------------------
  3.071685927747207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02205706560422       1.139778386084313E-002 -5.700906456529584E-002
  5.098924880119698E-002   7.91094528581485      -0.211254543201883     
 -4.195671112994483E-002 -4.569808480731430E-002   8.07580689715003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.36391712674272        1.37304032820415        1.11899177568752     
  0.362509907343823        1.10150948969192        1.11947170634165     
   4.32550358413934        5.40808002112640       0.917619533104945     
   4.28879466934522        1.39804114940619        5.16339031478172     
  0.446696529162014        5.23251430017079        1.38601489794291     
  0.348387409160568        1.08690920714968        5.44044091988087     
   4.28617215884912        5.27924238330680        4.86314741599189     
  0.211158010201750        4.95111903987178        5.40085051626429     
   6.31810124561980        3.15378523090069        3.26035112290285     
   2.31690128966483        3.21630360736263        3.35380295688678     
   6.37529417814851        7.09588163634489        3.03959633382345     
   2.39143338983183        7.25873541557093        3.16932001290588     
   6.33999983621349        3.23599058836536        7.17753269138458     
   2.36591308712497        3.24407222718684        7.32504503488037     
   6.31471094131535        7.24418787262303        7.06772099840626     
   2.31754580707151        7.06127389924669        7.14394045503935     
   6.61162869681642        2.60669780162707        1.52066754205028     
   6.47379962958044        1.35731879001480        3.79460740979476     
   4.41263795103433        2.86406639901052        3.08047386351009     
   2.11602521152280        2.85808159894829        1.14652903650030     
   2.07866666540904        1.26386091283432        3.91750114212819     
  0.241469732235663        3.62317452260382        3.54984436889098     
   6.04866050025842        7.38293121627756        1.05201747954996     
   5.95036066981938        5.14214948182749        2.92365136598832     
   4.29258971269527        7.40989888562431        3.50550399295889     
   2.57947686884425        7.68742948831111       0.925753294529738     
   2.40860434949749        5.37505199435528        2.75917760509468     
  0.551343768891189        7.16343447628422        2.88820510026786     
   6.00407598144367        3.63712314167537        5.06523776744626     
   6.15164585793247        1.27191723988751        7.10758026309057     
   4.33520530147104        3.33054201485157        7.58661782672431     
   2.57924690883321        3.60232685081566        5.45685334836845     
   2.54879736291666        1.22597645889101        6.99124638367004     
  0.462224736666276        2.97175161200395        6.92648930492155     
   6.68400408865669        6.77417981719309        5.19569121796361     
   6.50559960193405        5.12619672182030        7.65420647893809     
   4.32785159303838        6.86666468611054        6.96816888579851     
   1.99404961567033        6.76904318367436        5.23809256999295     
   2.04739818344151        5.06645625006219        7.64240352632264     
  0.343820625846656        7.37216632594838        7.32236952663229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.798079521068     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.104220914753348E-002  0.281354083335764      -0.378118752394878     
  0.352189561842392       0.766432704375091        1.03573967126205     
  0.639851824236706      -5.636108663847152E-003  0.208705055958626     
 -1.292869156293527E-002  0.104761176028745       0.398807374014418     
 -0.396986208601247      -0.684696689309271       3.122362655952962E-002
 -1.017822915691618E-002 -0.956184327748574      -0.429129179173118     
  0.101312893142634       0.629752327621181       0.459552446219294     
  0.734177458198303        1.11026478778041       0.476000532821271     
  0.303427004660237       0.492545100565948      -0.180867127057621     
 -0.373157137781007       0.162474347540959      -0.864123552443535     
  0.184958446433243        1.15406111821753       0.969567401956112     
 -0.340631237648499       0.573133273752536       0.264303176602452     
 -0.175113257078040      -0.113021310968095       0.751750832581961     
 -0.144951708882708       -1.87404198638400      -0.231098190930281     
 -5.177074640402752E-003  -1.87955348810376       0.603828544369954     
  0.225550510558919        1.03896814992356      -0.823788770540927     
  3.698410133154138E-002  0.560964483533483       -1.44891992454067     
  0.335434674380124       -1.12223871605617       0.418103608286310     
 -0.767824272600238       0.138269055353161       4.283361048073383E-002
 -0.133839222216296       0.192326937294646       0.343116244930226     
  0.670587162901943      -0.343558930737023      -0.588432556115350     
 -0.194963394208370      -0.241668682110212      -0.569721435660935     
  0.218425248185886       0.352199325113511      -0.300427464894610     
  1.563785921560744E-002 -0.230656737473474      -0.845689224982683     
  4.474179840325301E-002 -0.181919526341648      -0.155507025627799     
  0.361688210632988      -0.817824409267602       0.611709005139140     
   1.42765500698173       -1.00903904688997      -7.821362560944550E-002
  -2.00429656714780      -7.651918120454974E-002  -1.01136167395815     
  5.733869365336430E-002 -0.134507463937843        1.55419542460095     
 -0.125280769964295       0.344098631002620      -0.413185907576261     
 -0.105895350727068       0.259740044857829       0.366311565365804     
  0.621120418021698       0.189648283328189      -0.996809379090025     
  0.157971304413912       0.484885227215618      -0.237353412178402     
  -1.47282392461567       6.118417908941195E-002  0.439213681493560     
 -0.575097682715025       0.527532747478369      -0.279442918942642     
  0.526218644308017      -0.146248135091831      -0.129822365351896     
 -0.194063889727509      -0.396179642154705      -0.421822545624433     
  0.259499433031257      -0.283451187078470       0.576683880090026     
  6.201009550060296E-002   1.18680552733729       0.615797022322185     
 -0.281757676317428      -0.121672226915704       0.167782129758263     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.3911788461854        9.19557081987652       -9.46757318361665     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.46092515150117        14.1407232727784        4.86148524233190     
**************************************************
     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
--------------------------------------------------
  3.102948123646100E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02908802116500       5.133711493098199E-003 -6.597487528493434E-002
  5.103011612651063E-002   7.91185131132581      -0.218067476588584     
 -4.196772321150731E-002 -4.571007886078330E-002   8.07792649713308     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.35468916441558        1.35385054820823        1.11352145574785     
  0.372346493790521        1.10043493903413        1.13743595935022     
   4.33218375690496        5.40194906378150       0.910901267934366     
   4.29109762196162        1.40746074810392        5.16799858056680     
  0.437427683036907        5.24216672293573        1.38020732983632     
  0.355715277900935        1.10299159938932        5.43439114001691     
   4.30090284526027        5.27559605612173        4.86648195395563     
  0.219869607925133        4.95356967197873        5.41010484348626     
   6.35532799431659        3.14527468829321        3.28335342024081     
   2.32305240350396        3.20793402363907        3.37052330608898     
   6.37985927023460        7.09477249424423        3.03248891117122     
   2.38449063226158        7.24711850933563        3.16041235114480     
   6.34554353925488        3.23027652795473        7.18130446650191     
   2.37657509389241        3.22547149157635        7.34383604796899     
   6.35131687085923        7.25042945970723        7.06772680155678     
   2.33897422456441        7.05341184000681        7.15075364155313     
   6.67718006977202        2.58614990988846        1.56955947550706     
   6.50058765730719        1.25425014765630        3.79592023425351     
   4.36881555244171        2.87596014525418        3.09306953171407     
   2.10619844975363        2.88309697609225        1.16109518177793     
   2.10712505351094        1.22193779888829        3.94918005600801     
  0.255871080504812        3.60426847514146        3.49451896585285     
   6.06179995184990        7.38143750502742        1.07536738779166     
   5.98458273509554        5.16326338692990        2.96529964269367     
   4.28538233452896        7.39995493545944        3.48895690523966     
   2.64041927566033        7.70116390780589       0.928696841643767     
   2.42345496932235        5.37560773378666        2.72784659552685     
  0.562244427393207        7.14587136320044        2.84145347839904     
   6.03528384992414        3.61476581495239        5.02953318785930     
   6.17313031281610        1.30856883439183        7.10855396561241     
   4.30497235996996        3.34823104466245        7.60176450151257     
   2.58064883082474        3.66642652191878        5.48363280213716     
   2.54443625260973        1.25180786929932        6.95696125814723     
  0.500479252471658        2.93896295991169        6.89549665120792     
   6.65270465250868        6.77185022402174        5.13955547231881     
   6.51603095984899        5.11850916270431        7.67119604037662     
   4.32043875860396        6.88312223358817        6.98107840480738     
   2.02445237660464        6.78081960693890        5.22819216595077     
   2.04201909420860        5.06897243822388        7.61129359144948     
  0.357754886568221        7.31304547877195        7.31886846251658     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.579603082311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.230991428648228       0.439954798882480      -0.173250698044991     
  0.316519934113121       0.652083244086922       0.848809417523002     
  0.550884327375169       0.106081526636085       0.353863415934053     
  5.962316665212246E-002 -0.229687171649760       0.220174070050660     
 -0.290848319752497      -0.885106119843407      -7.982230602426039E-002
 -3.901596363910437E-002  -1.25750745224187      -0.308528794959791     
  7.421184551327452E-002  0.856758200409102       0.371824831068758     
  0.785754564352270        1.15682277250543       0.319630852772527     
 -7.093526000088867E-003 -0.134309774371909      -0.910282152859918     
 -0.434846084703027       0.176870447761239      -0.910711594761341     
  5.590162181831909E-002   1.19068887361653        1.24043723634981     
  0.141248073425564       0.420910402800350       0.404103442820901     
 -0.133240966371133       0.135173537273434       0.762109172944554     
 -0.487239004570213       -1.25136929334270      -0.514002013185655     
 -0.401529715669499       -1.77044656507494       0.318030964316267     
  5.018897558389462E-002   1.03229123916350       -1.08728442972865     
 -0.265658527612047       0.499046435497176       -1.87767921235621     
  8.513747668032015E-002 -0.293528081458042       0.208704290629874     
 -6.344075381034926E-002  5.525361321524003E-002  4.525717743132036E-002
 -0.118194498058703      -7.003549530806437E-002  0.178026681957060     
  0.501553412319042       0.178056206440663      -0.729374654910746     
  4.479616518755243E-002 -4.410420432657575E-002  0.132393121409226     
  0.241827629968883       0.307910094740364      -0.218877225466351     
  1.643045101399740E-002 -0.279463065536922       -1.12061247714903     
  6.198339325029788E-002 -0.152059576865451      -9.350564060279470E-002
  2.889695504505893E-002 -0.763865698457431       0.555046858840647     
   1.36445731144958      -0.992215106110527       6.924160264039858E-003
  -2.04626104996682       7.056843687833292E-002 -0.923043047799212     
  5.628793322233580E-005 -5.812187313389564E-002   2.49881526902067     
 -0.174688551674137      -7.881183299849197E-002 -0.343722283423788     
  0.394704172628002       0.103091488525746       0.335067468137905     
  0.612302467715387      -0.144961876012830       -1.26015006755275     
  0.292146244408494       0.320724025592512       7.794893315158981E-002
  -1.71461427259889       0.366061712011010       0.611597397443802     
 -0.267584101782118       0.305957928538947      -6.653206134111414E-002
  0.467336024043340      -0.352457077890142      -0.253646927443635     
  0.197602246628050      -0.369460251625489      -0.394057740773424     
  9.927424195910778E-002 -0.395545027329275       0.551432527030348     
  5.033401577559821E-002  0.933199187500913       0.868645899825762     
 -0.271282506751587       0.202588162311241       0.309058311215594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.6103697548995        7.08196697535475       -7.79713814981602     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.71716970280928        15.4556096610623        3.84934588738865     
**************************************************
     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
--------------------------------------------------
  3.102948123646100E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03489652119279      -2.298096056133491E-003 -7.420644267523255E-002
  5.106266630508460E-002   7.91248357991104      -0.223603119556303     
 -4.198463919485435E-002 -4.572850328013029E-002   8.08118247719491     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.34561214138574        1.33541580944949        1.10757267695426     
  0.383153799962332        1.10037591756325        1.15700144226531     
   4.33848107107125        5.39456259416391       0.905435017856258     
   4.29441334926920        1.41453839162872        5.17408524174448     
  0.426944772574170        5.25029585167240        1.37520604253325     
  0.362474593282417        1.11754482465989        5.42872019156699     
   4.31674949977857        5.27252968885944        4.87252294562198     
  0.230160050994884        4.95748885866077        5.42288719924806     
   6.39060988155435        3.13606588696842        3.30293767246139     
   2.32633001778700        3.19838428901176        3.38316411905919     
   6.38376715543404        7.09573822477791        3.03379945729876     
   2.37756790742649        7.23579348815335        3.15344007985805     
   6.35010690238624        3.22660360597547        7.19017788812046     
   2.38552419402178        3.20248273638593        7.36095669585548     
   6.38498742353387        7.24906444887415        7.07059550402345     
   2.36088973350727        7.04737328007342        7.15584196915881     
   6.73667993579420        2.57601009618161        1.59816903153758     
   6.52406572647338        1.14598397976532        3.80615173421871     
   4.31805077362613        2.88872418570988        3.11138197408169     
   2.09175853230281        2.90387287088736        1.18019027520345     
   2.14433431173866        1.18110209489195        3.96782049412783     
  0.277976183453608        3.58167335613472        3.43834213014793     
   6.07828890132492        7.38301542364792        1.09399977200679     
   6.02287097124999        5.17838325545283        2.99010128954599     
   4.27497376962358        7.38767751318200        3.47394750017123     
   2.70080233163790        7.70367469797607       0.948365367820153     
   2.45934392229924        5.36165656676128        2.69870760843107     
  0.542346968188801        7.13068954989805        2.78636822383465     
   6.06397070199975        3.58809525090586        5.03317055453925     
   6.19331490701447        1.33919814525068        7.10638249392147     
   4.27344437338420        3.36682259736309        7.62608706528236     
   2.59004123048381        3.73047959877092        5.48990797724287     
   2.54321259178348        1.28161719512209        6.92999714735208     
  0.514575554743325        2.91293685772589        6.87469265192163     
   6.61421739064774        6.76840779604682        5.08640322310977     
   6.52918144698730        5.10390720995946        7.68408248171207     
   4.31432117483898        6.89330747723141        6.98761822418051     
   2.05841968843650        6.78514130961381        5.22648075819308     
   2.03708211423450        5.07845773594365        7.59926318657404     
  0.370483326031364        7.25837394656121        7.32294137341649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.310888469678     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.560952795777929       0.538087393204667       2.689449829398271E-002
  0.200890487715195       0.513831231177679       0.699895014804698     
  0.474937759450099       0.283199330877256       0.560951983701118     
  0.214294476853087      -0.529290825558876       5.741849428898472E-002
 -0.205836437417953       -1.08150207904915      -0.182775833360609     
 -0.103452247882763       -1.51497696982383      -0.217030807683714     
  0.126137851041174        1.06119791610821       0.211140313510303     
  0.780450304318816        1.19526016712964       0.218841894175050     
 -0.223034292111667      -0.428038219092724       -1.41994793249029     
 -0.497593093687151       0.255287361558231      -0.983705327715891     
 -9.160860111969216E-002   1.04160731799647        1.34290303714992     
  0.334137535066506       6.785532695394036E-002  0.397232541865350     
 -8.203409179241379E-002  0.312958094108463       0.744616955417878     
 -0.937946111768028      -0.395702742632594      -0.753689220400643     
 -0.725904452822285       -1.53581915324991       0.129859167116103     
 -0.152991597251439       0.955803429697959       -1.10195736211445     
 -0.605965366254848       0.410831993347509       -2.05259835949393     
 -9.303438541960259E-002  0.520019758981663       4.292998309220201E-002
  0.442224427935895      -5.462409997275185E-002  4.885261141103052E-002
 -5.796360413142371E-002 -0.323254374420404      -2.461965180298993E-002
  0.171748001247841       0.678579698472418      -0.778684102349094     
  0.396085648360270       0.124256900511812       0.828654130089809     
  0.169543792617675       0.290511833871588      -0.181981838596089     
 -2.521000470227541E-002 -0.364214211961997       -1.26884685908030     
  0.115574779535825      -0.110572275856349      -3.324096943313813E-002
 -0.353775388802882      -0.725140211408719       0.343185924559771     
   1.09524752623323      -0.749016147066731       0.149276241664686     
  -1.45777048208786       0.215879342850503      -0.647520757226663     
 -1.296694401095619E-002 -3.193584882640734E-002   2.76713051201432     
 -0.255554965524588      -0.638657454448053      -0.280360628033255     
  0.889708494959737      -0.101679073818127       0.259665816305559     
  0.427665625483594      -0.581196711936704       -1.25253669196298     
  0.399706717845899       5.942195914824947E-002  0.339232848787840     
  -1.66171843319359       0.660729208933817       0.728449891239876     
  0.103854035172060       6.284498496285140E-002  0.248327005543834     
  0.382842158658020      -0.341385101092620      -0.368925702106105     
  0.410773392930849      -0.341472335829073      -0.345674089583242     
 -0.116698235813297      -0.424660219205137       0.398322033582926     
  6.609604454104930E-002  0.519697437550615       0.964543921570495     
 -9.162156599578435E-002  0.498429901079005       0.338883268156723     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.1026269373221        7.03063284964113       -8.87725563742931     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.25825871805950        17.1235468976538        3.70934088472333     
**************************************************
     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
--------------------------------------------------
  3.102948123646100E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03951310179928      -9.475786179927148E-003 -8.159795943329752E-002
  5.109546485205969E-002   7.91360741381094      -0.228585967155324     
 -4.200380249772585E-002 -4.574937541751050E-002   8.08487102020011     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.33714679278560        1.31753954899846        1.10199833582724     
  0.393911377317956        1.10157502731844        1.17777172827931     
   4.34427271842561        5.38672040774954       0.902286108768513     
   4.29827831351556        1.42169829155041        5.18162672673668     
  0.414764352506452        5.25699751415731        1.37066425977927     
  0.367938438428820        1.12975634265685        5.42298507547474     
   4.33197203902176        5.27072034132887        4.87951434302613     
  0.241220632912306        4.96373839465600        5.43670807870937     
   6.42446388041975        3.12412091513995        3.31644075329117     
   2.32634624308376        3.18883875471703        3.38990179221691     
   6.38687435403853        7.10174661292491        3.04291073073251     
   2.37247768454586        7.22584245279731        3.14868051305859     
   6.35410497757652        3.22763628104107        7.20257986559927     
   2.39057681590764        3.17771009980801        7.37470057232759     
   6.41297928866628        7.24115654757807        7.07351370892414     
   2.38114294876100        7.04691526431438        7.15684080273695     
   6.78585832780783        2.56797325832647        1.59660779484909     
   6.54653934542893        1.04366256115637        3.82299662666149     
   4.26546339850602        2.90086840353875        3.13021765761799     
   2.07677020059564        2.91610019987161        1.20217583038095     
   2.18434613538131        1.14815714561553        3.97104932898655     
  0.316711005839628        3.56035747955631        3.39470023994435     
   6.09958555824153        7.39108856398448        1.11265890115134     
   6.05914061229286        5.19129285298285        2.99384530315871     
   4.26444004402754        7.37535488956370        3.45767421359872     
   2.75169088914530        7.69853834643489       0.975389923259683     
   2.51315911818294        5.33795162016729        2.67445232136660     
  0.501368618742641        7.11999589994000        2.72504794205275     
   6.09340316716691        3.55841982966030        5.08235943621702     
   6.20835787707596        1.35815201722761        7.10241163368961     
   4.25051881778027        3.38198349884543        7.65516554704610     
   2.60508770212349        3.78558618864824        5.47940735760592     
   2.54635976461719        1.31067477197104        6.90684889505870     
  0.500811691565206        2.89791529104800        6.86324861391755     
   6.57360032727593        6.76434151923758        5.03753112222151     
   6.54879940053307        5.08386971157618        7.68827301676048     
   4.31416330430837        6.90403949293758        6.98952887081577     
   2.08894170248504        6.78484027660396        5.22756932590342     
   2.03067229998333        5.09716386128933        7.60396118865168     
  0.382408733455610        7.21273489527838        7.33043639611896     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.124520382858     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.939949123481133       0.622849764669383       0.227808306499704     
 -4.148107039609560E-003  0.354985253546604       0.578515745611213     
  0.470344970219995       0.487674187217296       0.819473328920008     
  0.487291157222007      -0.745821130780089      -0.116864181003925     
 -0.171956822329787       -1.29305944315130      -0.257341598046604     
 -0.256333057254320       -1.65606945772769      -0.177938220523228     
  0.323871634689126        1.19143585087989      -3.936432725161901E-002
  0.700077831237915        1.18318222793310       0.166584709659883     
 -0.390580186654866      -0.426481357372226       -1.37077623252294     
 -0.507405078322245       0.455392853011373       -1.13195346252838     
 -0.309691009968648       0.584089063009249        1.27292010699197     
  0.360987024006715      -0.367068022309740       0.255828615784407     
 -1.640620415904965E-002  0.168940444625741       0.707696685192901     
  -1.36741520919514       0.556601407431294      -0.851190773051751     
 -0.934667813605565       -1.23366332920829       2.653348711599659E-002
 -0.352340643979132       0.817358413715788      -0.959471011757963     
 -0.929172164982632       0.446384335052588       -1.86763183626152     
 -0.163905166873467        1.13359682413280      -1.337982481958001E-002
  0.414170971141852      -0.191361648103439       8.500360969580215E-002
  3.113363109756767E-002 -0.510815407174222      -0.210204913435655     
 -0.233736248613931        1.13613310186081      -0.725450821261233     
   1.06857780168672       0.215144303629234        1.33076159750918     
  2.493059712688492E-002  0.277738208749337      -0.262290022492332     
 -9.960780510715495E-002 -0.210972946804749       -1.32158522138049     
  0.252316766430529      -4.194542153490780E-002  3.031549812697117E-002
 -0.702259816370529      -0.724259956968109       9.468148046278532E-002
  0.677604006599263      -0.431132300958412       0.328718415166793     
 -0.580197682872803       0.333045612592798      -0.228746863594702     
  1.259821974772977E-002 -7.773632873513585E-002   2.08224648367766     
 -0.330225348678200      -0.988144962504011      -0.240937786654608     
   1.14243490863925      -0.306529216258813       0.141834483933977     
  0.111329426875893       -1.02300745967258       -1.08737691998592     
  0.428384532772984      -0.245202258764989       0.517354266649046     
  -1.24003265502602       0.873676457213889       0.805844983013575     
  0.435552408006231      -0.213247606284319       0.700806161245477     
  0.273724510722979      -0.162050950180802      -0.425481145429353     
  0.472570368396031      -0.325726388985845      -0.290106973204728     
 -0.296130427368810      -0.382809591595431       0.179151509424700     
  0.146644752290640      -2.420261399059407E-002  0.890814179991765     
  0.130840257055880       0.735215719135689       0.290031392560305     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.8896181442050        11.2353680094684       -14.7746976925531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.55520350736081        17.3934409126928        4.57443255260781     
**************************************************
     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
--------------------------------------------------
  3.102948123646100E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04416864269758      -1.416835495161944E-002 -8.761648162855237E-002
  5.113585757320312E-002   7.91585476750536      -0.233667161606982     
 -4.202301058581046E-002 -4.577029633373257E-002   8.08856818344489     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.33110023600051        1.30244129960868        1.09912596051555     
  0.405884429848668        1.10403339175898        1.19835357632714     
   4.35069543085349        5.38079707830070       0.901791630092736     
   4.30251462448955        1.43015407731429        5.19086878932242     
  0.401823980518089        5.26191894822634        1.36653371896360     
  0.372888470681048        1.13902048053866        5.41941530741118     
   4.34794357178426        5.27354284753085        4.88659125765382     
  0.253465185609589        4.97283863505746        5.45155223748488     
   6.45612385702614        3.11362006585502        3.32471056309543     
   2.32292708294454        3.18204255965698        3.39016786378098     
   6.38889298794202        7.11398881393722        3.05792682911761     
   2.36811995181476        7.21608539771269        3.14573370582245     
   6.35830051159935        3.23264907836234        7.22004699696303     
   2.39066010127940        3.15812022410463        7.38511343746950     
   6.43528931392446        7.23089197804466        7.07799987082079     
   2.39941607677345        7.05137832331759        7.15314181734132     
   6.82229098945718        2.56774240754803        1.56608196235553     
   6.56842039032003       0.964814863813320        3.84585860613599     
   4.22386768569784        2.91390981427315        3.14516914627719     
   2.05952333565024        2.91512335359659        1.21998964647144     
   2.22207298801119        1.12816310186031        3.95967655047819     
  0.379191534168367        3.54287311707258        3.37305635448086     
   6.12336814569628        7.40722109512646        1.13139514657753     
   6.09488015479633        5.20336771246625        2.98155611491810     
   4.25889411973467        7.36734488653643        3.44413145723072     
   2.78915725186686        7.68446783244038        1.00521845750848     
   2.57738756991622        5.31358680050866        2.65748904534656     
  0.453651864581799        7.11451057052309        2.66925495766151     
   6.12189931009556        3.52828589794157        5.16213113094779     
   6.22214847427139        1.35908667643592        7.09493126153740     
   4.24484296505433        3.39203621536029        7.68638393511300     
   2.62399967811014        3.82958905795329        5.45202836170587     
   2.55380292101581        1.33352597816829        6.88997495335027     
  0.470466992030664        2.89825745606102        6.86247247728566     
   6.53970010032846        6.76084957577290        5.00057055928932     
   6.57279023991471        5.06776860809355        7.68638244034804     
   4.32131303144830        6.91530984050364        6.98669762466774     
   2.11426904997398        6.78019936860421        5.22854558717660     
   2.02460173344400        5.11974070583170        7.62139148127568     
  0.391201727790756        7.17631600790891        7.33702903304981     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.932797813570     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.16959977015387       0.639679381113646       0.310200818518106     
 -0.118458805768126       0.131705701580156       0.398466485437040     
  0.418179567498687       0.676403139388727       0.982454201979029     
  0.618116825432032      -0.875644410565001      -0.179127443230410     
 -6.740591753930011E-002  -1.45504885437999      -0.367522915468084     
 -0.212029542489729       -1.63760842484208      -1.395601068967067E-002
  0.397435506264651        1.25089115626299      -0.241663034548609     
  0.707946755856349        1.13787081193737       0.244469559753291     
 -0.474487301664542      -0.204402731376430       -1.11277817101393     
 -0.261852345503289       0.610812447724307       -1.19222119970308     
 -0.476857034021516      -0.180941891315282       0.808471258742201     
  0.408309966025139      -0.676104447109471       0.106343302496895     
  4.510922323589869E-002 -0.302492531147225       0.724869254386061     
  -1.55367807875095        1.36231321002817      -0.805423452448087     
  -1.05229927985295      -0.976608880732135      -1.177150685249119E-002
 -0.505242038225499       0.657617763535624      -0.727879822316323     
  -1.18293262570740       0.642994842383321       -1.27445339051662     
 -0.172735028279897        2.29625023439617      -6.684209479115698E-002
  0.855511840699633      -0.308913106117477       0.105827541797960     
  0.154123598569853      -0.613446852367023      -0.310752809365951     
 -0.652293486086147        1.36351068026494      -0.577208833539624     
  0.609701741481825       0.159150332112543        1.56439521740089     
 -0.145010354706933       0.258726224520831      -0.370219721968134     
 -0.116754648131543      -0.514592309246924       -1.17169812759207     
  0.494004869673629       1.247085702989601E-002  9.996856185887362E-002
 -0.924790802375531      -0.666265431973089      -0.212475578075490     
  0.206209074569786      -0.128736361388165       0.474563958273067     
  0.166428112319314       0.450357799925314       0.232295373167123     
  5.298556628165602E-002 -0.124637412398430       0.744050706608469     
 -0.387359893079902      -0.950626331331665      -0.193723469005652     
   1.14633891453007      -0.494833625418818       3.257515952781872E-003
 -0.222751523223639       -1.35252860948034      -0.800731260518314     
  0.379536479929963      -0.542732877985365       0.575428621885505     
 -0.717225390459690       0.904393067789859       0.769685043799005     
  0.691182443932172      -0.416518353933143        1.14409618508167     
  0.162749748106417       6.408598350192232E-002 -0.410320886850349     
  0.492039966421435      -0.309812143128090      -0.227723654667882     
 -0.450722443051934      -0.305455013078262       3.262326057882996E-003
  0.253275797720739      -0.535487293078911       0.727136000083685     
  0.278986856878148       0.947124204003553       0.200403772306894     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3147855625060        15.1132195973948       -19.2885427260753     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.38933401539157        17.5904708116156        5.53517609412696     
**************************************************
     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
--------------------------------------------------
  3.102948123646100E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04892802105212      -1.822276415847644E-002 -9.337077508333420E-002
  5.116797168530246E-002   7.91792314578170      -0.237362665563553     
 -4.203277271051850E-002 -4.578092896894009E-002   8.09044719235697     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.32756089450283        1.29023823418612        1.09698212331377     
  0.417622198845687        1.10624591031952        1.21984214100317     
   4.35798028242870        5.37634258693353       0.904378249233044     
   4.30652097701626        1.43795611672947        5.19957536629968     
  0.388869051853277        5.26430268193049        1.36169606463117     
  0.377414144856210        1.14611553509357        5.41508790835354     
   4.36439686394433        5.27948496145791        4.89313303582586     
  0.266902202906045        4.98310836904385        5.46670539492837     
   6.48467738825506        3.10327803770868        3.32720529903312     
   2.31952476805494        3.17705122816533        3.38491689185404     
   6.38760797668559        7.12779822688841        3.07828909018019     
   2.36564496131812        7.20131870338741        3.14442424279241     
   6.36262128376663        3.23719443803703        7.24146541940987     
   2.38607454476596        3.14508839294050        7.39054113031852     
   6.45118569366427        7.21569286262089        7.08034442839412     
   2.41416228463322        7.05858050116878        7.14445945187276     
   6.83909438242000        2.57869692491723        1.51671854803000     
   6.58780258197820       0.919235711701084        3.86812592344854     
   4.19479880966606        2.92451028849827        3.16005009833980     
   2.04339333528377        2.90415022288816        1.23241913912571     
   2.24954674640259        1.12226602628829        3.93684673954948     
  0.457825974174119        3.52657767990704        3.37757520207267     
   6.14687197485755        7.42723463276557        1.14703021806158     
   6.13346083220955        5.21025183512856        2.95406622128927     
   4.25993855819085        7.35950869329201        3.43737486085758     
   2.81268725645708        7.66187435343527        1.03331233188586     
   2.64171502420073        5.29295330138276        2.65188512449951     
  0.407872196898979        7.11572958223819        2.62381756691296     
   6.15199742800032        3.49340428134480        5.25395455394022     
   6.23050130102428        1.34128065899779        7.08145484201141     
   4.25482634421393        3.39299205206486        7.71617001735230     
   2.63874184515676        3.85604782346005        5.41099355309933     
   2.56592178572843        1.34617562488441        6.87919375918954     
  0.429927948621408        2.91382893616091        6.87181610308724     
   6.51379960074734        6.75054552941028        4.98106683566263     
   6.59917453068745        5.05353231714333        7.68348229810422     
   4.34226208346975        6.92103285467418        6.97682985760375     
   2.13249854296980        6.77285885151146        5.22972444293997     
   2.02191042461517        5.13204456356161        7.64894488748851     
  0.400071684772665        7.15383980377641        7.34499662160634     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.756240592469     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.30898869927225       0.664041306493719       0.362252718551992     
 -0.293943068947763       1.863084615725732E-002  0.237656964698771     
  0.397007533323924       0.775424100902950        1.06934529022673     
  0.731674749040256      -0.873938721199034      -0.208572084498398     
  9.193559757415726E-003  -1.60812997454509      -0.401960328026051     
 -0.160850758830245       -1.42175233931688       0.222321806624695     
  0.430846856462628        1.13234418004125      -0.392438807487866     
  0.706025000573280       0.971122119047286       0.318228102746029     
 -0.539514434400444       3.840368722817193E-002 -0.830933816114533     
  0.363685396012429       0.680055975858375       -1.19077941202295     
 -0.583941434153136      -0.977707842128132       0.122594151995169     
  0.459130589836568      -0.718371845706731       8.478048925910300E-003
  0.107589548799971       -1.00681529982580       0.845668560158440     
  -1.50096329859982        1.89736128649832      -0.632134017014179     
  -1.07498926140551      -0.748549167890875       2.131573671300000E-002
 -0.502938283795348       0.482311672861040      -0.423812014346888     
  -1.17510516573208       0.752378809897587      -0.880990078398796     
 -0.124381535404167        3.18333379644937      -4.282761308551627E-002
   1.13895214757985      -0.407184908717934       9.294709523926602E-002
  0.278096482464864      -0.637092322970224      -0.302581094274841     
 -0.965845590634984        1.34969056255952      -0.446333872012836     
 -0.309297279338322       0.147095432028485        1.55767155994075     
 -0.316203966606196       0.222087392672286      -0.436124686954439     
 -0.126578506574028      -0.689551748927698      -0.922406991323913     
  0.749802267369390       4.639060664012622E-002  0.142815147079995     
  -1.00531131616790      -0.586280945927803      -0.490687495990019     
 -0.200513933189330       3.624832620765771E-002  0.576109247302792     
  0.689118480053916       0.517304453137651       0.681227876288050     
 -3.765904559494957E-002  1.638622263638729E-002 -0.467811235374072     
 -0.406908964016283      -0.629621638011646      -0.123171192621951     
  0.912191069703641      -0.615459288796957      -0.149200787370864     
 -0.469809791049077       -1.50266590742147      -0.472151174551283     
  0.260334301305994      -0.741209148231156       0.561839469193600     
 -0.127819753812288       0.732481638591258       0.634668122863156     
  0.875765983153250      -0.546408076633298        1.43663222916412     
  5.450711153363080E-002  0.311789739925973      -0.380212653029443     
  0.369847110355833      -0.290407239333831      -0.141716932938897     
 -0.549849846128642      -0.218638142096086      -0.168504539617303     
  0.374300526550698      -0.828836577651619       0.471710834539894     
  0.275980728646568        1.06036648034774       8.970314993857059E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1362117608496        16.6755019118777       -21.9334987532488     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.28439484110549        17.6146214072210        6.35497748043148     
**************************************************
     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
--------------------------------------------------
  3.067578225865549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96217077211248      -8.925819546730479E-002  8.975215852545923E-002
  4.984630505536947E-002   8.02503833279283       0.149737723414814     
 -4.127873432216200E-002 -4.495965129272930E-002   7.94531025828245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.62791076738113        1.35305710276969        1.40936188737477     
  0.546032310430410        1.07942766592750        1.81328421443281     
   4.51266200174259        5.34227688172832        1.66779364028078     
   4.51240302825701        1.27842798351750        5.44657356572733     
  0.540295158546969        4.99201419970705        1.70935718107684     
  0.602239782363719       0.999056201773941        5.79090398205323     
   4.53766914641008        5.40374323236813        5.58377959919745     
  0.490932212075668        5.21747141811006        5.61499798689245     
   6.37167167374613        3.27812011436997        3.74282097892291     
   2.59155757145405        3.30328504284496        3.66843908005044     
   6.54903130388431        7.16706963595871        3.81701605253643     
   2.55807543913066        7.32904545423647        3.71395358541745     
   6.40371924717800        3.29480835176393        7.59168311709216     
   2.47843216959547        3.33274506263967        7.67338678236613     
   6.55300481338912        7.20225437009263        7.83985676753355     
   2.65346902861581        7.36049669772295        7.70491618304767     
   6.77707906217221        2.85233590533878        1.79875577933470     
   6.68143293279053        1.16516497349167        3.94356777940998     
   4.52535651497472        2.90224676315828        3.38664878168011     
   2.40533381951733        2.92716437918829        1.80081426057460     
   2.32306866099052        1.11864505227090        4.05264130597944     
  0.578906314748743        3.60863994192197        3.88659984356671     
   6.14093619185996        7.43066857484748        1.82741077694641     
   6.08233384248626        5.09893209555518        3.40863353216420     
   4.61134268827195        7.25590810339861        4.28163690976127     
   2.85875892755588        7.83018108276595        1.70117503943017     
   2.77894295302841        5.40035399165847        3.13332036161981     
  0.610245744800094        7.01902776418165        3.48089938670121     
   6.11638059753615        3.63559167533682        5.66996870399193     
   6.11669280627952        1.09309270045847        7.29187189433599     
   4.57816822040015        3.47533256547598        7.87327034647415     
   2.69589238634341        3.77787665766373        5.64062743307784     
   2.75217004419697        1.38018185483841        7.01551953507706     
  0.180526495733280        3.16445555430898        7.28580950205503     
   7.01085887883004        6.92402642367557        5.81495508261387     
   6.84826611452824        5.36800972255464       0.196556852284361     
   4.62129728221480        6.89412258364605        7.51616679038543     
   2.34595838726947        6.89168814715374        5.74777039369162     
   2.32322075489602        5.43566677566615       0.165349369077259     
  0.680319101281542        7.77531237100980       0.207146605877836     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.591124864375     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.158616359188703       0.599342816032223       0.168693139959294     
  6.891461555605137E-002   1.18390137606192        1.03654215028125     
 -5.419977114726218E-002  0.244419858217769       -1.14490791705366     
  0.181228878710217       0.256929643582898       0.113878502358990     
  0.474725726309261       0.385114225679552       0.497180005297530     
 -0.544475271896611       0.833627047036194      -0.388383084605795     
  -1.07504651335408      -0.837190800677687       0.941968121987521     
   1.14096574063231      -0.954455167651800       0.696583773773304     
   1.80283893473008       -1.87664510722162      -0.608083624549370     
 -0.726503887328400       0.106404246508215       0.782290950701117     
  0.190290391291001       0.248659893637085      -0.186827812236440     
  0.677491383462690       -1.48719979669263      -0.200643105572831     
 -0.762703405636424      -0.386998495690237       0.847419550497954     
  9.718424164544530E-002  0.115862787116564      -0.651412864542034     
 -7.678059819859609E-002  7.959254936966127E-002 -0.429468669163163     
 -0.612783981197396      -0.919921052917137       0.225338048124891     
  5.112621712231063E-002  0.344045169028765      -0.352655720047434     
  0.260863885429402       0.938448864161437       0.440094657594255     
 -0.553936931770678      -0.210414522933479       0.410103946618446     
 -0.829297845495155      -0.158089734072527       -1.31251045015570     
 -0.249351367748888       0.590351315639948      -0.135001978101016     
 -0.614521575412728      -7.159699018405986E-003 -0.434961024649197     
  0.371364602970070       0.425687102100030       0.394164253640059     
  0.884776419080705       0.757879496060549       0.494347303852894     
 -0.122588294703919        1.21174568967002      -0.796110871145376     
  0.523283300720271       7.657914255396632E-002  0.285138540786051     
 -0.269243688665503       0.266990819075559        1.06605565266070     
  -1.01869069938707       3.584448145330175E-002 -0.503545109784148     
  0.282384180726813      -0.394205128009386      -0.635563923963469     
  0.246254154246490       0.176390116170175       0.343744929060190     
 -0.769580580981541       0.111181702535680       0.772441564671276     
  0.243444687112740      -2.859534726973916E-002 -0.694189199824930     
 -0.125505584853392      -0.763724478232769       0.788463461610783     
   3.48045217367826      -0.444201093841305      -0.361969234226862     
 -0.437100187950923       0.277919892278367       0.189834889699060     
 -0.117304482033076      -0.345480569345243      -0.470834429067836     
 -0.572757671452331       0.229773066020332      -5.056403575116978E-002
 -0.487665665027136       0.356406163474979       0.437731926477003     
 -0.106887727604144      -0.786111777457334      -0.150017779582833     
 -0.732082066645764      -0.253030919114046       -1.46711395205207     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.7505456008583       -3.44124165947924        1.13323476601099     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  8.961016670294203E-002  -17.8614071002737       -3.55449528086107     
**************************************************
     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
--------------------------------------------------
  3.067578225865549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96508494654077      -9.803965057763608E-002  9.422170081382750E-002
  4.986755598899256E-002   8.02838479406036       0.149710061993511     
 -4.130457907430916E-002 -4.498780067916585E-002   7.95028484332549     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.64176386288675        1.35981419775780        1.41643165149068     
  0.551132054130657        1.08956829800274        1.81700932084176     
   4.53139652495950        5.34729156820035        1.67735524480137     
   4.51482549174246        1.27175989263133        5.46920226783062     
  0.562336644456162        5.00188840545131        1.71178044812169     
  0.597927628311142        1.00354645596768        5.80225541027308     
   4.53949641799938        5.39271372497949        5.60931775728442     
  0.490041943377505        5.21519786247756        5.60085510000643     
   6.38389883346366        3.28585294590632        3.75575019994354     
   2.59239262220284        3.26574722119378        3.68259857610856     
   6.54021729720055        7.16990071683146        3.84589810283658     
   2.57518498648718        7.30852544625782        3.72655068745834     
   6.42964841556968        3.27831994258682        7.61821641761353     
   2.48424368055630        3.31301187456405        7.67231298706306     
   6.55991178166008        7.18555443752792        7.85210758791837     
   2.65342330419231        7.36416441045812        7.70684072174557     
   6.80226739273747        2.80291063471665        1.82936506645138     
   6.68855785352229        1.16961451287100        3.97405785475401     
   4.50057936271928        2.94211603839726        3.40176253599962     
   2.43266355927072        2.93137503697418        1.78723088731784     
   2.31511260197098        1.13414918753076        4.04713065578901     
  0.575382760733490        3.62264876534914        3.88491621230055     
   6.18930564757104        7.42191901277921        1.82097450359734     
   6.08563838844442        5.07929879243065        3.44367897995969     
   4.58383527722445        7.26830307790862        4.31092119955364     
   2.86994310985543        7.84167574758069        1.72468620000418     
   2.74891320413302        5.39501388556357        3.10082405102964     
  0.618790244489795        7.02884003665948        3.44641374097011     
   6.08958513267509        3.68409541139900        5.63813942284786     
   6.08485947002943        1.14149796244041        7.29574704356541     
   4.59119740739970        3.48691824252701        7.91388481832426     
   2.72518046586262        3.79119555694152        5.62029268354971     
   2.75622281235990        1.33861154750404        7.01685959283349     
  0.189974942219469        3.15040662126993        7.29012379844086     
   7.02217899052545        6.88897725147965        5.81065272142857     
   6.80574000726888        5.38889146203381       0.240847684507963     
   4.64377370535917        6.87942593912567        7.55856930873439     
   2.32593695324168        6.93381722384275        5.77106386349056     
   2.29805444430248        5.46193392288279       0.149372396813765     
  0.644583874954677        7.73022038395179       0.226875532646370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.575143439157     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.287757910242696       0.507416866338296       0.291152344273979     
  0.166665701846460       0.804303007488991        1.05230926515392     
 -0.232728186981367       0.173131687348935       -1.03191591308644     
  0.167011959391591       0.369167901710888      -0.170131194797752     
  0.500989785302183       0.592970679783856       0.515613807648219     
 -0.466641877817751       0.589072346287017      -0.532403268336896     
  -1.13672524210371      -0.582495723018858       0.890272704105984     
   1.30197340048994      -0.820987173207383       0.739274014841624     
   1.44450597638174       -2.21753505306666      -0.644512216221631     
 -0.803965161901734       0.412525818092216       0.391898294677207     
  0.344049778997782       0.258049145579731      -0.587895226474014     
  0.224149264644886      -0.960257014765855      -0.344928277974304     
  -1.54337669551873      -0.162907223610601       0.583194045824103     
  0.163595210372402       0.311843685605606      -0.567188763769053     
 -0.171024859190154       0.455144962921503      -0.309109654378036     
 -0.726212713685893      -0.986125782836417       0.461786368074434     
 -8.212280970911263E-002  0.600258092123663      -0.404970489871827     
  0.201800106648716       0.890129275050697       0.504083543976011     
  7.208426690141506E-002 -0.425748274057429       0.328530706300923     
 -0.947184690695174      -0.208219960893411       -1.01975338835084     
 -0.246694116014673       0.351566139813673      -5.493370385347895E-002
 -0.541150028134535      -0.128729619425907      -0.397707445663366     
  0.132063122996805       0.597088294163971       0.640078484322747     
  0.825930273543081        1.24282019873814       0.145075420995040     
  4.388891928830147E-003   1.00695277280332      -0.868074584517851     
  0.531426741921479       6.711700566512249E-002  2.090992429813024E-002
 -0.145536848859097       0.279527150043669        1.20621524394810     
 -0.886151357313080       5.948383212519590E-005 -0.236044031933711     
  0.739046967798698      -0.843973646404434       0.111699619710655     
  0.468964335812222      -0.234992077317286       0.371792256176421     
 -0.603519658421779       3.128458159510704E-002  0.594826763268578     
  4.385645436428779E-002 -0.244496057358080      -0.453945494071790     
 -0.215595144659816      -0.704209038288008       0.904059249809611     
   3.60588689188926      -0.381212006692621      -0.457370269360557     
 -0.515001904307667       0.508716628803996       0.502415771161114     
  0.177734239992394       -1.04668061856359      -0.551787652057638     
 -0.288032737986660       0.314291777755789      -0.201774905643559     
 -0.503540008622860       0.133843586390741       0.225288136174877     
  0.114324857790539      -0.647076195881896      -0.211331376312643     
 -0.894425426216587       7.893285053797180E-002  -1.44941916994002     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5372330790266       -5.54230483369319       0.480951545560144     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.22535234357372       -17.0253598827406       -6.06894095382364     
**************************************************
     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
--------------------------------------------------
  3.067578225865549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00165452762443       2.428647273445697E-002  0.181259856297363     
  5.070862034869145E-002   7.99661557463254      -5.213490128959161E-002
 -4.125822674413166E-002 -4.493731500825647E-002   7.94136296987156     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.89909805182375        1.29331206209380        1.87734622569155     
  0.732480288892062        1.40109263483000        1.78996673548164     
   4.77267763342230        5.28871522324900        1.78153007097325     
   4.65118734542627        1.34656399329229        5.70251379767215     
  0.838741369776467        5.42805656299185        1.79410103237181     
  0.897008100351523        1.27093995371468        5.69483634019869     
   4.88451943310459        5.29041687356909        5.67018179340356     
  0.763483100082649        5.27733717999374        5.98906995442267     
   6.80211349316498        3.38538571162132        4.00469365174443     
   2.79637561202679        3.48757244503779        3.71664676851536     
   6.90357660101327        7.42316743259341        3.90112849115361     
   2.86181895833113        7.48045880205949        3.65436915096582     
   6.85108370072752        3.22641681186008        7.82776296518266     
   2.86287705153322        3.38792891053392        7.64222405198633     
   6.80041385360321        7.36524134958214        7.79823512909683     
   2.89092011218609        7.44501091265063        7.81264511398353     
   6.89584793359896        3.05392601192071        1.97286294407213     
   7.06631303521803        1.50828033580862        4.22057493454268     
   4.73195455840161        3.17760076108349        3.81725802410929     
   2.84109197201588        3.72504583765700        1.75725406641254     
   2.62544940971216        1.48881616790627        3.34872335002499     
  0.892159890554818        3.93348359381908        3.86364196868782     
   6.74234206994533        7.73241318006127        1.76873756111722     
   6.65088394072906        5.40269069345141        3.67533539959634     
   4.76859209652004        7.61869720749772        3.99307603286659     
   3.20946058588296        7.26735364719783        1.76359408330287     
   3.32968884636767        5.45225656389491        3.84864871803313     
  0.909819183036423        7.33537302133720        3.29349812156064     
   6.48829209190260        3.62050348216285        5.86859017849413     
   6.32678672871205        1.24601459566050        7.59595017829884     
   5.10064980455383        3.73360160752579        7.84908274243133     
   2.92041565016440        3.20923831129348        5.71697234364995     
   3.24083670391000        1.50327264296276        7.88824283415826     
  0.702486056748490        2.91127848863742        7.60784024430468     
   7.12811334170510        7.12667116482514        5.88513663332311     
   7.36851893148199        5.60476880666841       0.375580151258451     
   4.80412695983297        6.72518695596105        7.68410081915205     
   2.72106305010827        7.72443458403369        5.73792726160770     
   2.24412696977624        5.28827797778108        7.67381340406992     
  0.877143815403557        7.90885436703184        7.85924334997721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.531525339931     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.261937750171751       0.880849103877335      -0.315138675113594     
 -2.188411589872345E-002  0.186704576550026      -0.310078212992191     
  0.977773528013140       0.251437979378346       9.716689203067529E-002
  0.685431238499744       0.651699870340571       0.732271482385491     
  0.541951043803396      -0.187262497754306        1.04513932114188     
 -0.585717283778304       9.994669036326854E-002  0.979458559496179     
 -0.233718123358115       0.579533139132791       0.116394259663349     
 -0.345128977889326       0.124383479673565      -0.865574731263188     
  0.331418495446357       0.879122295281591       -1.83681844011098     
  0.658155557063355      -3.897010680098319E-002 -4.111556350242762E-002
 -0.441570994248916      -0.296831093188213      -0.682872421539205     
 -3.412687768427740E-002 -0.789624257497025       0.596159877159136     
 -0.514687632003080       0.250041019443010       0.637835696777113     
 -0.187414843814674      -0.159747025702744        1.85522799394977     
  0.265527376354644       0.463548524274033       0.618703081109982     
 -0.282074262275002      -0.376985376913287       -1.07696936747328     
  9.749374152971463E-002 -4.605972147223996E-002 -0.100394539280060     
  0.242309404902171      -0.892157188554961       0.198472666482036     
  7.170979359505547E-002 -0.467431682810143      -0.394302126690651     
 -0.215425018798386      -2.953286252638922E-002 -0.143848582048485     
 -0.290021017691486       0.314165122555790       0.926018902009280     
  0.316324599667725      -0.637358329940371       0.267356440061872     
 -0.407242358200891       0.401489858932420       0.928140613117462     
 -0.661660654561433      -0.377076057580966      -8.786802434538893E-002
  0.734745518298279       0.738649911818117      -5.996192438892026E-002
 -4.147275738839903E-002 -9.181735356260454E-002 -0.242349255125498     
 -0.865604532232595      -0.410199238778426       0.307593181041925     
  0.706564146960570       7.276047152118430E-002  0.629511435275060     
   1.49905448270495       0.121049511865425       0.154761261479314     
 -0.293707535837132      -0.160581357612324      -0.402672103215420     
  -2.43235180278508       0.525210503095965       0.584014040512172     
 -0.322657886453394      -4.733000991055120E-002 -0.266025292067824     
  0.400833237147920      -0.421486529257624       5.343725461001101E-002
  0.515023824829634      -4.941669644179546E-002 -0.755339243410902     
  0.204963899207899      -0.370289797667234       0.274392647425079     
 -0.619037785544696      -0.918865665746668       -1.78557281248163     
 -0.268940963939237       0.517685720101742      -0.510856716957591     
 -0.306297330001743      -0.182442712354858      -0.206333844094133     
  0.751794629530488       0.313316874695370      -0.467829428130377     
  0.577979551030304      -0.443769533600035      -0.469887800656779     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.12661598465944       -7.94540853802684       -5.61097790108609     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4770430000100        14.4975763932759       -7.72046519308991     
**************************************************
     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
--------------------------------------------------
  3.067578225865549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00758356139634       2.123182015316634E-002  0.184216742801732     
  5.064422015947745E-002   8.00072056917271      -3.463513626555585E-002
 -4.125942806427160E-002 -4.493862345282608E-002   7.94159419937784     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.91864406119185        1.29125072257987        1.90088483012402     
  0.751252557612295        1.40684250310362        1.78288688201906     
   4.77880937948596        5.26659664258539        1.78812174917629     
   4.66143909631245        1.34326317839126        5.71929547796826     
  0.830864816701946        5.43106727818878        1.82341103888983     
  0.921704374676085        1.29267655426127        5.70843203053274     
   4.88708966597830        5.29832880774589        5.68755170587577     
  0.765531942880540        5.28114993816051        6.00351690987985     
   6.82707311949485        3.37709462317269        4.01878180943199     
   2.81825942377002        3.50803882748288        3.73562668175698     
   6.90769298653520        7.42469033479671        3.93253222294820     
   2.84167323107797        7.47319023995172        3.66855695467550     
   6.86081129685083        3.23291332397209        7.85901943818353     
   2.86225285921781        3.37364581972124        7.67448480106141     
   6.82506747593853        7.40086904316251        7.77838636771029     
   2.90099971695569        7.43196540032901        7.83750253132159     
   6.89690015181265        3.08604268582723        1.98045968173522     
   7.07673884701151        1.47550906336472        4.24457857951713     
   4.69870058328586        3.16969282539168        3.83125164134722     
   2.85226857136649        3.69354243071803        1.78853318738403     
   2.67540293808733        1.44599220827916        3.36120609923297     
  0.901912277186151        3.98026650515293        3.85346711637555     
   6.76197172414335        7.77385030056884        1.81121023111169     
   6.62645851720705        5.43331725307445        3.69268124528768     
   4.75240360425505        7.60855659581434        4.00803160392543     
   3.21107476026215        7.26594086662820        1.74432572895347     
   3.35308995680997        5.50031609767057        3.84568608855480     
  0.916067520708111        7.33974302203645        3.28459133089406     
   6.47150919092670        3.63460449048481        5.92048227132318     
   6.36794342704228        1.22500349363687        7.58017892918971     
   5.12626322456872        3.73488684081123        7.88166926405885     
   2.89413671522191        3.18738131385040        5.69858758823735     
   3.25160614013666        1.52078041921707        7.87939016038082     
  0.740784235544559        2.90657152803257        7.59836026388262     
   7.08439347053161        7.12256291418266        5.90314602563958     
   7.38134614533765        5.59154738487706       0.407503399295351     
   4.85082975585610        6.75437493057304        7.67039241106971     
   2.68838801812415        7.74126280854987        5.77986819620299     
   2.26850205335404        5.25450620857963        7.67918674706969     
  0.863161143185154        7.95064323596332        7.84351571011785     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.311155850548     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.458580702775747       0.785819333713882      -0.277263662018383     
  2.306724486622604E-002  0.117671656042050      -0.230757420806060     
   1.00958565671701       0.513662071171411       0.154416111254689     
  0.507156366475723       0.529599688908533       0.524795382985183     
  0.635252327553438      -0.214710035842457       0.870628184737472     
 -0.554060208320420       0.180727018355266       0.953392561663862     
 -0.233857120845060       0.674742639536179       7.003215957455892E-002
 -0.296390647408754       5.414933256802872E-002 -0.709964381899614     
  3.764658255506056E-002  0.952586450581703       -1.35785888636357     
  0.174568465469533      -0.284713481334352      -4.967719360972027E-002
 -0.493818556150751      -0.235230093709963      -0.852941257730336     
  0.515182330368707      -0.594491618993142       0.421019341398956     
  6.210979121295477E-002  0.195802805560148       0.434453016024696     
 -0.176398873665340      -7.038058124932008E-002   1.31151743072251     
  0.189796933769256      -0.262035180503249        1.64147372762416     
 -0.247014836671265      -0.118935970879717       -1.55742057556956     
  0.226967519528333      -0.252444470795407      -8.148237646385413E-002
  0.158723628823785      -0.568281789071677       9.026770263561686E-002
  0.700090531024674      -0.357575727352239      -0.368925299856119     
 -0.230294226369722       9.873323652021088E-002 -0.326828341713003     
 -0.586528471650390       0.248610411995351       0.790331573534433     
  0.344687115684309      -0.741511592872216       0.413672111067719     
 -0.308444511900242       0.273915213311600       0.595847533467426     
 -0.471779371889667      -0.494727864115430      -5.407236140768992E-002
  0.817097533397836       0.951458409480473       6.599587018372040E-002
 -2.208120580810909E-002 -0.149824673386480       0.193549234336271     
  -1.01002214895923      -0.545253549734127       0.346669293473364     
  0.549636301367354       4.583742043866002E-002  0.723599129276444     
   1.75592119348550      -5.527831593394603E-002 -0.461017447250450     
 -0.442812581280174       0.412631885442986      -0.396522302305826     
  -2.83647873275666       0.467882636307363       0.654758286870782     
 -0.265167640969494       5.010922773154004E-002  0.274200681653125     
  0.486441469040031      -0.696550333039351       0.177844714089987     
 -4.740229793822134E-002  7.284893188992654E-002 -0.557392668246471     
  0.428749266783258      -0.518564510813476      -0.151500216921256     
 -0.652173608903238      -0.441375694071779       -1.97284785261676     
 -0.452408048205736       0.455917064051693      -0.330191726343142     
 -7.342774415962365E-002 -0.410840861895330      -0.244282396107306     
  0.688225970990334       0.563898379379005      -0.444030363925836     
  0.529705960713969      -0.624534051167133      -0.309822844254320     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.39554608757640       -7.95996049169540       -4.37687834766448     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3127257828914        13.7256114425570       -8.54895360119471     
**************************************************
     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
--------------------------------------------------
  3.067578225865549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01451222231026       1.874999504004357E-002  0.185682043824813     
  5.056623486991708E-002   8.00544156252566      -1.374937919183200E-002
 -4.126906274109687E-002 -4.494911727531681E-002   7.94344867718274     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.93662039776358        1.29086305884819        1.92349803645219     
  0.771282827296934        1.41261458042465        1.77596926165477     
   4.78758941118853        5.24666433950976        1.79540478458892     
   4.67342058838495        1.34025069937422        5.73720760632555     
  0.822705662281911        5.43279338922604        1.85790116618547     
  0.946495473194911        1.31556985575851        5.72485073781965     
   4.88987224583807        5.30696701368487        5.70932522500657     
  0.767841109179324        5.28493256950201        6.01983091859523     
   6.85394506288770        3.37519526152246        4.02980131844024     
   2.83962836465578        3.52736943198240        3.75662772086812     
   6.91079050294366        7.42736119903246        3.96568331140829     
   2.82427029115066        7.46275171806345        3.68777933269206     
   6.87140554783334        3.23907249741864        7.89311462399875     
   2.86124162662733        3.35951253771385        7.71529953116863     
   6.85139251987609        7.43619254928318        7.77091355227530     
   2.91252022512166        7.41790993040777        7.85978776195949     
   6.90026932887006        3.11162117104703        1.99123375998505     
   7.09226155854835        1.43549834713662        4.27036524121260     
   4.67845686610085        3.15956674943657        3.84141630064718     
   2.85980506351808        3.66537155239613        1.82238475129526     
   2.71592412114920        1.40318013412879        3.38476321504659     
  0.914666737175944        4.01792212436767        3.85509686395677     
   6.78028580104650        7.82296968207476        1.86119666811934     
   6.59660814381778        5.45642789394194        3.70989866999139     
   4.74981301995428        7.61347138888002        4.02353058244778     
   3.20944604263677        7.26295787156488        1.73400353727674     
   3.36118366580418        5.53952616923273        3.84627790220740     
  0.928646206623337        7.34559703162732        3.29199773495625     
   6.48295897659785        3.64929681666260        5.96500678638200     
   6.40195202983679        1.21161934262614        7.56135819075334     
   5.11450137371797        3.74532713780792        7.92699391557845     
   2.86444883799507        3.17153883996219        5.68565749658831     
   3.27101912698453        1.53391836512883        7.87478266635458     
  0.775713209600977        2.90374250634741        7.58480634937608     
   7.04606967639475        7.11575158171131        5.92160373662005     
   7.38375499153061        5.57046519249165       0.411747879770678     
   4.89505700386547        6.79611196589183        7.65677705412503     
   2.65878673532869        7.75498220426663        5.82431444767870     
   2.30439190550253        5.23144340750032        7.68151235481995     
  0.804157451556490      -2.209020844322421E-002   7.84349607434269     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.179049349288     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.684941517216458       0.737624911322734      -0.165163719005697     
  7.786299156518924E-002  1.813541042921339E-002 -6.979787513917866E-002
  0.976318303786869       0.743768332038795       0.275453227098145     
  0.354292531668671       0.427021422223212       0.263083293664805     
  0.569277519610030      -0.194845246232469       0.548200318208015     
 -0.585045368735201       0.273959783217325       0.737621213301646     
 -0.168869227697251       0.679674416294534       3.544531999290770E-002
 -0.265181643085820      -5.076002323657539E-002 -0.573334704733996     
 -0.167974731227441       0.809115160383179      -0.947407818065867     
 -0.334323921538619      -0.457095245945613      -8.922473976614456E-003
 -0.518152963105180      -0.165732288601024      -0.958603338740573     
   1.16551115323948      -0.328470954527460       0.316421208431226     
  1.936936055111554E-002  0.343688334947341       0.173151392644693     
 -9.141435352504328E-002  9.838324349875956E-002  0.802178954452370     
  8.345249518723756E-002 -0.922926986066086        2.23330513858711     
 -0.237791495545065       9.397493278512291E-002  -1.94077009945173     
  0.364328397235617      -0.387095549672145      -0.162212067475481     
  9.712438970489741E-002 -0.287297615280823      -7.199293978617311E-003
   1.28366150877210      -0.263330799620561      -0.288661620023341     
 -0.311188649428703       0.195724275353916      -0.510069438993521     
 -0.855377252866848       0.168663325978262       0.574702448578963     
  0.221651583595695      -0.774562775706551       0.469850694316606     
 -0.123546518526663       5.136069380737513E-002  0.319165180478381     
 -0.232790409501915      -0.355429772817077      -7.683364556619005E-002
  0.822092444676488        1.03235143776067       0.191747758536651     
 -9.594979712950678E-003 -0.195548967693636       0.616751695530581     
  -1.04429769571773      -0.620668993481065       0.406236400230771     
  0.197336980143492      -8.055151745453475E-002  0.687353822216838     
   1.73969831925222      -0.110784436802626      -0.661328010162434     
 -0.524075075585686       0.894842805336161      -0.329716761361078     
  -2.54942461932430       0.239773149037248       0.458686831047042     
 -0.132843092076982       0.111771729379048       0.693920428075408     
  0.467024319341733      -0.958455372514031       0.295923095462318     
 -0.406853633261978       0.180864162366259      -0.243941420925659     
  0.597441416862900      -0.625721619197260      -0.507718053790718     
 -0.418714957956177      -1.618155093288532E-002  -1.75527300922334     
 -0.546634355009992       0.405060730920764      -0.147295325187876     
  0.201771821256480      -0.656378595052564      -0.345611776566912     
  0.576092232793463       0.737800973218359      -0.332265715229484     
  0.371253780142529      -0.782593064015380      -8.188272835092338E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.359228691498086       -5.41487216067295       -3.60095609746609     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.77403303705850        13.1072073299841       -9.08938204435139     
**************************************************
     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
--------------------------------------------------
  3.058910424450108E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99085041829908      -9.105714138002390E-002  9.762336626643811E-002
  5.130677552573280E-002   7.97707661103062      -0.191950071623259     
 -4.184456942090508E-002 -4.557594317141660E-002   8.05422191676248     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.28107131205790        1.46409075219123        2.06367637993165     
   1.30594132096036        1.47178021313972        2.00005628886480     
   5.02624743063982        5.41543149151344        2.16087213031657     
   5.08525254948724        1.36158109610386        5.92024419378088     
  0.890111824782825        5.55294351045528        2.11995521163966     
   1.25592801846731        1.44251412419267        5.97109488428187     
   4.99963402734597        5.31972445119426        6.47687322688101     
  0.986492260009205        5.30986326751932        6.01929270093523     
   7.16992603467120        3.25020204742278        4.10028722015333     
   3.13442289926349        3.42317252291047        4.05863302121633     
   7.04816722873258        7.22572700423489        4.07312468709702     
   3.07012692996796        7.24296246602051        4.13231385880141     
   7.08821982461194        3.23908503728549        7.98178223359651     
   3.09876336053187        3.36456279302588       9.529568787657580E-002
   7.15585851411252        7.41183858261745       3.220465837602235E-002
   3.20217709256420        7.36866586348877       5.898666627607873E-002
   7.48762947019199        2.93526797683582        2.13176608216826     
   7.41848430377402        1.25278682165735        4.47491832131230     
   5.18103872725542        2.91767082966462        3.75041928372923     
   3.13420729206018        3.66751164653413        2.00071863445669     
   2.64625739668112        1.54553995527380        4.06524727788000     
   1.06253884279301        3.74694987914222        4.14748675558800     
   7.65376346166515        7.47577182532872        2.05917913019241     
   6.89063152849990        5.39561821986810        3.66176647349857     
   5.11864403033349        7.57499004187326        3.80343266350723     
   2.83298108417403        7.25201086520419        2.22006418953440     
   3.76847967464571        5.18572892390554        4.22189777891832     
   1.08174567655951        6.82702466550368        4.32298962865321     
   7.02413140071888        3.63701389653416        5.99426587300729     
   6.63661637833803        1.31157956220853        7.90847444541960     
   5.16847117307753        3.68329979742997       0.189308413829676     
   3.34038937758874        2.99322618227689        6.18771880565120     
   3.33262269934178        1.35743148274905       0.525535982153112     
   1.07237999288842        3.11946934847824        7.87013014690563     
   6.74254273097562        7.06639632783779        6.05982024408303     
   7.23789782860555        5.42926328855911       0.362179228632369     
   5.15514071858981        6.99470248699605       0.370598057126051     
   3.39210938941363        7.59923391086902        6.08338377401483     
   2.75449579116021        5.38686148381801        7.82523322857510     
  0.792574582903304        7.83457877561164        7.53839638373367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.598280905826     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.488490287276253E-003 -0.642592715795064      -0.823137341477524     
 -0.447643635081516      -0.131034138862730       0.187299599352451     
 -2.411583239668119E-002 -0.430511871443017      -5.206715972193186E-002
  0.668117410558302      -0.633960073977480       0.254460062124036     
  0.577697196934157      -0.965291573907642      -0.464872057695064     
 -0.711534964270916      -0.251038006910605       0.608215131171311     
  0.507588959201126       0.270419528371034      -0.745283853631862     
 -0.537195396684633       0.208837864154513        1.11173639289333     
 -0.341900840188829       0.373158463909082       -1.02040698822329     
  0.227806541849531      -0.563495702291196      -2.111690109685056E-002
  0.750622482061938        1.28996946030826       0.295707885635834     
  0.723355804829398       0.353571509361397      -0.345973904507948     
  5.435947403514311E-002  0.644748092166919        1.67717315346088     
  0.583968597167086       0.348422756999879      -0.193282642093096     
  -2.05753287998408      -0.659081529388373      -0.414303202367515     
 -0.968263749139296       0.490136124745218       5.797244071403496E-002
 -0.737519173144849       0.194987131340239       0.328808923286583     
 -0.321074557837305      -0.831283482114816       0.294628982462976     
  8.371137162883727E-002  9.650101069616875E-002   1.08503014410927     
 -0.744516067057586      -7.661985723106003E-002  0.211462991340180     
  0.369112905274030      -0.571764819215496      -0.515859148218826     
   1.16563876577787       0.466415862333582       0.329459501574443     
 -0.511252030554610        1.04845735335744      -0.352812307181514     
 -0.244172345390945      -0.746424027690959      -5.640628738919385E-002
 -0.221843606488454       0.814684718259075      -0.413657311129511     
 -0.289709449161774      -0.662232090548204       -1.33042996316751     
 -0.749241787765158       0.671894441275776       0.946426186265337     
  0.612954283999908       0.649752813728739      -1.671828627805337E-003
 -0.600725691977264       0.205454221137727       0.112695584441941     
 -0.605724562786171      -0.178598631437335       0.148902728839175     
 -0.133009190596934      -4.845708304842356E-002  0.114762391491235     
 -0.232394627936603       0.553706388816757      -4.234595558066008E-002
 -4.760130489557523E-002 -0.133082745751553       1.426364680233685E-002
  2.013405341987028E-002 -0.289761657434793      -0.352911787811601     
 -0.361585637389544      -0.578435665096495       0.384578060629305     
  0.905138070400192      -0.600336571119030      -0.629652970976963     
  0.606667960654114       0.423165415892332       7.761713243062592E-002
 -0.134483496284081      -2.366773568329757E-002 -0.410585325734041     
  0.218639091857673       0.171650849249827      -0.280874967449318     
   2.91133244046087      -0.254967275126280       0.194689145684436     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.58499487701506       -9.74951012832208       -22.4551472558511     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.90783146438611        15.0657344344156       -11.7831169735258     
**************************************************
     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
--------------------------------------------------
  3.058910424450108E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92139804016217      -0.174239524341707      -0.222606204786423     
  4.982812896766918E-002   8.05262585868561       0.186985823491711     
 -4.187438240564994E-002 -4.560841464622455E-002   8.05996030514408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.60829977977584        1.66769985664504        2.47248166116768     
  0.704995520376557        1.66101758175744        2.80309814134948     
   4.81170164143398        5.58056403359992        2.45426466775553     
   4.73221898840213        1.67697838648162        6.32425477802659     
  0.944248706163240        5.59318357996888        2.81711527341318     
  0.625539849712695        1.47141173449408        6.80185293856904     
   4.66350388726643        5.72195112674365        6.47184582608744     
  0.615116346446912        5.64833530084037        6.85481251255231     
   6.66219268364779        3.42483614309813        4.48989354976395     
   2.70074798794887        3.61218947980066        4.69024045645549     
   6.62262664375604        7.42897804095170        4.51121160967667     
   2.63179089319199        7.66653290400976        4.77121365901423     
   6.68330241362650        3.49037001322105       0.555510501407898     
   2.69162647489991        3.55172610088055       0.505133313477453     
   6.66501092269058        7.70175382019978       0.612895814934850     
   2.71052673581274        7.59073627950151       0.751112593018247     
   6.89961101489524        3.17654552525140        2.55182981904869     
   6.78422877978338        1.32796360250561        4.80470344478853     
   4.79039808742071        3.29222269166057        4.23542832884615     
   2.24448087954070        3.34355335927197        2.74815919633151     
   2.37524036650178        1.51941159921732        5.05177718975906     
  0.557351844300137        4.05988668359739        5.04543114837820     
   6.24445797048294        7.86887696094200        2.71207797019301     
   6.48546391305286        5.58124537149472        4.12286787764010     
   4.61077514437881        7.65127491520040        5.05602418301345     
   2.99079121970084        7.88035080395179        2.59610194201986     
   2.89252153364423        5.69700793655569        4.62214635086923     
  0.666385050426795        7.34970329908725        4.46216005674912     
   6.22489592422900        3.77619023174474        6.44689275539693     
   6.29916994028500        1.52312964430590       0.202833518795250     
   4.70881287681057        3.69989956572154       0.898511572727797     
   3.12827952794625        3.69388166650237        6.53626161000501     
   2.99463622487451        1.53656944894916       0.323576363866519     
  0.756040293895482        3.35853147312250       0.194759091599768     
   6.81244434682375        7.04835748059163        6.27629863394829     
   7.05484383082298        5.66153440900279       0.786719194028151     
   4.67778261292385        7.16850265715565       0.401362234660251     
   2.12511755695150        7.55574117695156        6.86321237918736     
   2.44636266441174        5.53750750957921       0.976662418276001     
  0.746997932451740       0.217670653343970       0.977182007690031     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.745442118903     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.180444060328225      -0.464480267742203       -1.07442885245625     
 -0.453693805513313      -0.896694380993239       0.134061457398838     
  1.353525051873870E-002  0.600348562852397      -0.222477395098925     
 -0.739432884739860       0.214062803715919       0.910410568440104     
  -1.17587788980704      -0.118844370758286       0.339087437968196     
  0.640428548895453      -4.645832434521602E-003 -0.169168751216167     
  0.232269334967104      -0.875514016442883       0.273855715459678     
 -0.193674968626983      -0.712785825388410      -0.202237988142296     
  0.240680804901920        1.28403015755824       0.742076963672210     
 -0.469525707773317      -0.128891143859917       8.108091238940429E-002
  3.929391746664557E-002  0.901088097520956      -0.435954750974959     
  0.188613462971395      -0.529757896244096       0.136316258802201     
  0.106631128123336       0.691482096878314       -1.10828909096973     
  0.713748462414714      -0.347509410478757       0.286828508595025     
  0.103467296808047       -1.64156543382913       0.649980314358725     
 -0.106986071317554        1.32990882449780      -0.779785887398636     
  0.511736030539234      -7.966920012695700E-002 -4.137816899386765E-002
  0.287600013405956       0.250544573404797      -7.136355593121405E-002
  -1.40781087767596      -0.341773040129285      -0.315024523222823     
  0.715960933790072       0.455487316654020       0.318911311474325     
  0.140238962246549       0.746913154004830       -1.16394833971242     
   1.02712614317813      -0.572587330781738      -0.255015684435465     
 -0.126636159419356       0.223351226083428      -0.468317460830177     
 -0.741629991368277      -0.403691083180923      -0.343053556062293     
  5.314201214722758E-002  0.923530850286989      -0.266036494041807     
  0.206420042142507      -0.410488864814857        1.07656625161097     
  7.615960608486490E-002 -0.648418968280502      -0.685212177677449     
  0.347040165621168       0.682893801763879      -0.418478648867951     
  0.236979466206006      -7.266917719333650E-002  0.182211593141479     
  1.732856724660241E-002 -0.318226307603337      -0.449757933166789     
 -0.610134640201833       0.451356386917424       0.520028328102540     
 -2.563868544731075E-002  0.358569957342244       0.232506454440456     
  0.428311871903486       0.868930013420068      -7.952198542320028E-002
 -0.347460711160012       0.412668630087076       0.356987234683323     
  0.557884864819707      -4.101625247608928E-002   2.68201446114645     
  6.685606906297660E-002 -4.890327898921662E-002  0.106818835560217     
  0.282149398332958      -3.706183487360667E-002 -0.192789401255058     
  0.288449687181504       -1.21560420020763       0.859443413828487     
 -6.200731426520585E-002  0.294697770893949      -0.399722964296303     
  -1.21186050216967      -0.763732558113274      -0.767729163415526     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.2666852809977       -26.4241353225569       -14.5771719087834     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7144821250651       -14.9049724698985        18.2818378755368     
**************************************************
     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
--------------------------------------------------
  3.058910424450108E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10281934767291       7.245204781333706E-002  0.110111374110244     
  5.153966416340889E-002   7.95006014526607      -0.270113713021246     
 -4.194670204984667E-002 -4.568718319478818E-002   8.07388035429372     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.76330315856341        1.93410367082520        2.14395398052539     
  0.735954919371463        1.62494135172677        2.61707844515982     
   4.53317731027693        6.03994627160566        2.14972892019923     
   4.80840333076233        1.94675048617848        6.42390266205851     
  0.319230221706692        5.34510350772949        2.68594788016083     
  0.777102774889751        1.48704725733849        6.61043671887218     
   4.78775566580805        5.83890636168042        6.09331949609995     
  0.653438551196277        5.53329536906751        6.73738214263222     
   6.70252998369487        3.81273991960946        4.61506204203657     
   2.74419959295468        3.62189817507988        4.61261178267042     
   6.69693151375711        7.69716133149158        4.52323899302982     
   2.70555369578894        7.55508442319596        4.35155840337313     
   6.71224892464559        3.80290409347321       0.487521826485331     
   2.61691804728658        3.70584522885898       0.428035004143111     
   6.72516625457517        7.69505391590923       0.245749708913009     
   2.57286358019321        7.68056277260306       0.236931563517881     
   6.95422329001255        3.40201426132538        2.68219147004037     
   6.87851037467766        1.74952820067739        4.99689756377174     
   4.87180497731457        3.48300392132483        4.19740888220581     
   2.17484024651079        3.34935555816033        2.45483781539796     
   2.48701506776344        1.65428176034998        5.04112688829646     
  0.488247473483238        4.11780159376966        4.74286922733183     
   6.19047272545098       0.187205185271650        2.41569483666266     
   6.38997455619266        5.75060900938567        3.95605837573124     
   4.69371904308196        7.91350669512662        4.80327717713402     
   3.00592148220577       0.114312507949045        2.60275812964409     
   3.15848556387757        5.65933056996389        4.17089822189984     
  0.442552732260885        7.37037777862207        3.89705036056022     
   6.42943454876679        4.28749987137985        6.53935748671398     
   6.41456005277553        1.79489174344682       0.155477774695655     
   4.63071698595219        3.92496823828238       0.958062680083710     
   3.13843693054943        4.05632332723389        6.50213438319518     
   2.96119773909974        1.67629862273041       0.112540741447885     
  0.611200305927715        3.40863899254588       8.933227188965841E-003
   7.17575056315981        7.42866483987072        6.52876012315573     
   7.17124944239094        5.63930729763502       0.752572347592891     
   4.51090372307133        7.33694530205453      -7.891120120178056E-002
   2.30235069733487        7.30109923007668        6.37243107776574     
   2.39658831354445        5.68946961810713       0.783618884305824     
  0.794693215673881       0.160756647245092       0.742609932703616     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.287607572187     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.514460604885909      -0.343013223015098        1.48359264646980     
 -0.787999676662673      -0.842094273132719       0.438634353350228     
  0.303630102866940      -0.112516235429755       0.258849316031332     
 -0.731320986070019      -0.249236114797923      -0.398523156288725     
   1.97273777628530       0.700988524378892       -1.02543881484801     
 -0.975643478074936      -0.284707229206330       0.264956199058896     
  -1.47019943253485       0.283003693398492       0.468008324669171     
  0.105784743457569      -0.342167011488893      -0.258365498099472     
 -0.547426259217186       -1.30536178551753      -0.804321782609609     
 -5.387610522790166E-002  0.808518152020919       -1.35175388855965     
 -5.460374562367117E-002  0.704886176874602       -1.52792994688059     
 -0.313640120452596       0.980671150661009      -9.701751031115216E-003
  3.421600910718516E-002  -1.03816143110149      -5.834993368913117E-002
  0.507050356208539       7.623156197281557E-002  0.413465109719697     
 -0.364340927676294       0.841110779592493        1.84929258513493     
   3.11693909536418      -0.334412272480634       0.313246045594289     
  0.991580365939822      -0.160383983134499      -0.500451948790630     
  0.661218702082543       0.183834456337748       0.428692498491857     
 -0.847758960827712      -0.497739512394884       0.979147111298347     
  0.413600352267665       0.170264406959086       0.672325059696614     
 -0.395393273448658       0.183335107447012      -0.651853617224303     
  0.572838662333854      -0.360071639943598       0.462686341184826     
  0.630739835186568       -1.08960629572414      -0.404332329080169     
 -0.490900564081923       0.431654363064661       0.884043046394240     
   1.32851358382901      -9.353284052755745E-002  0.178731025095683     
 -0.432603977904014      -0.273113195874364      -0.320631773383713     
 -0.614986342436688      -4.256267335033189E-002 -0.269907982535973     
  0.905286452772209       0.639210233462181       0.163166280312756     
  4.451763428108825E-002 -0.840398602464696      -0.583673028343789     
 -8.062024686357935E-002  0.408107008571949       0.143060539441274     
  0.531045649951771       0.529596709573892      -0.827589865068881     
 -0.514263482233840      -0.461976992971482       0.230762324438905     
 -1.245274618601154E-002  0.886053394467745       5.422413293184163E-002
  0.292307651410050       0.198281087134505       2.844747570346567E-002
 -9.110828939541521E-002 -0.514094697927801      -0.586050967035682     
 -0.577942375454564        1.33774272524162      -9.684223020357258E-002
  0.706357865315836      -0.187230833682979       0.507843655541329     
 -0.646104719907299      -0.149932522247887      -0.195041155802551     
 -0.682929462568564      -1.381816626772116E-002 -0.346283026503766     
  -1.94481443836360       0.150206230619233       2.360285567081799E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.39604149024315       -14.4483592857414       -10.3968355803475     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2183759507946      -0.539719531557194       -7.44256963174300     
**************************************************
     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
--------------------------------------------------
  3.058910424450108E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10274877869396       7.688572959549618E-002  0.105232092457359     
  5.152148013845370E-002   7.94730329430165      -0.269959661677788     
 -4.196192667779743E-002 -4.570376543682628E-002   8.07681078311219     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.74691259675398        1.94947509533124        2.11944816663609     
  0.747878356606116        1.63360830808448        2.62628746345710     
   4.52836201713941        6.04307782969318        2.14975655857516     
   4.81764395376705        1.94377440738162        6.41611631932563     
  0.313795538976436        5.34012580396122        2.68623901847190     
  0.764131834568990        1.47886214373767        6.61262067434865     
   4.77343700463160        5.84259460416389        6.10015636929745     
  0.651277490567198        5.54202514358188        6.75159358194747     
   6.68926683803954        3.83838666905289        4.61095795220374     
   2.74592192572419        3.60242322749597        4.59016788337470     
   6.72290405433493        7.70916120359364        4.52115510032356     
   2.69523067703326        7.57887887576484        4.34373012013936     
   6.72139705996871        3.81770531257539       0.496352511680453     
   2.60789259608211        3.69159883225272       0.413051629968361     
   6.72420432244493        7.68489519728125       0.225983848364461     
   2.57593545742424        7.66161092155361       0.253499695586704     
   6.97909562807991        3.44735371126958        2.63810213773720     
   6.90654980408154        1.71250207385891        4.98858843148701     
   4.87614904035114        3.48963523633455        4.15765699883411     
   2.18987452376711        3.29816701918845        2.43928511438002     
   2.48513051747520        1.66225278655458        5.03405443158765     
  0.467470239732316        4.14294218295875        4.76548866348716     
   6.20550824355753       0.181120773374164        2.45406580257056     
   6.40782524965807        5.77183606845637        3.96449316838130     
   4.67165322927900        7.92386731449289        4.80304448049441     
   2.98827101667691       8.621997702499727E-002   2.58779796811347     
   3.13913986664093        5.62767218853854        4.15144829127881     
  0.454228435216043        7.38502137592294        3.85353162781273     
   6.42805561583066        4.29069655850139        6.57970474183592     
   6.42595694993845        1.80391766566976       0.206777179784303     
   4.62894540838096        3.92092986763590       0.963436070114992     
   3.17360259218022        4.02222100560603        6.49797029941438     
   2.95222075485052        1.67874360104270       0.111633502403932     
  0.623924250835109        3.40528523387767      -1.268637092491697E-004
   7.11309203213275        7.38584922231935        6.49887351941395     
   7.20070670438474        5.66159877129722       0.775106077089270     
   4.52605727910436        7.36633678127816      -5.537123646164244E-002
   2.26905828166876        7.31737219145958        6.33232674173537     
   2.38232712817030        5.67518703481319       0.753117894223573     
  0.800124743195121       0.167376713829962       0.763564824112395     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.192809202330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.224786278399813      -0.768391526037868        1.63716973060287     
  -1.22900356833103       -1.15219663136583       0.352533332915970     
  0.461626622960550      -0.150796918189075       0.448291475999418     
 -0.674781858572652      -0.186144092466623      -0.260981993159410     
   2.18528460819311       0.853131134970308      -0.891301541415375     
 -0.818252206230143      -0.159359458622180       0.319841510742153     
  -1.32152879371637       0.300253737070536       0.295673931661338     
  9.812431429654360E-002 -0.529353728115510      -0.368492070839276     
 -0.248861440315118       -1.34121701209796      -0.709787406640462     
  2.344266702417037E-002   1.04994119014493       -1.10586508349305     
 -0.374854423791500       0.499303903935924       -1.95443308931007     
 -0.266272455043422       0.444133887519487      -0.125657193453990     
  7.427451935079492E-002 -0.991501843099346       2.489280875944056E-003
  0.624746320090476       5.829525453692051E-002  0.391472776575008     
 -0.428850738021148       0.939140585325659        2.47940576682226     
   2.80190756350741      -4.115585077523083E-004  5.883971227781196E-002
  0.796432562482657      -0.314482743511380      -0.466877720019622     
  0.541223475452351       0.349361145389912       0.586283883382700     
 -0.835469151674611      -0.567372157460545        1.05841497274362     
  0.607373683249482       0.521203141231096       0.809073209959460     
 -0.434027850201159       0.250848417566077      -0.661093213252111     
  0.694338704803882      -0.504961173424831       0.397535543995613     
  0.399152230059662      -0.935726789108360      -0.608036876377168     
 -0.739218123926996       0.643690196918125       0.874635953445705     
   1.45969579841865      -0.184638839764440       0.199554364373525     
 -0.332214034728944      -0.171921372901119      -9.328677858588649E-002
 -0.572887155295564       0.257721609705527      -0.146094031516338     
  0.887670264699175       0.669469945749907       0.418917183596527     
 -0.146051476240030      -0.819916981042353      -0.564186407513978     
 -0.134798781358671       0.434432606440499      -0.293310623668293     
  0.344284290002163       0.729707521408343      -0.924010239174516     
 -0.550625957021693      -0.401500233593915       1.934722370923075E-002
  7.786889863698622E-002  0.835704893133189      -2.124213579554544E-002
  0.373528304266488       0.212337283179598      -2.855937985561994E-002
  7.002486357578419E-002 -0.309414877921060      -0.452898426962429     
 -0.782213260310442        1.04926842573116      -0.416397049351189     
  0.592688402026056      -0.359741426344495       0.294511596306193     
 -0.481891670343777      -0.198000618198368       9.312971194862087E-002
 -0.544890654550259      -5.790683586515587E-002 -0.323855361443588     
  -1.96230365666742      -3.715964180169169E-003 -0.302112017405720     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3046677698438       -10.9068249574885       -14.4394752114690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.6061923696917       -2.21474870204556       -8.78491501448670     
**************************************************
     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
--------------------------------------------------
  3.058910424450108E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10237996566044       7.924986218312893E-002  9.946276821981902E-002
  5.150954065934796E-002   7.94537889649794      -0.269998209370603     
 -4.198286176923618E-002 -4.572656735715312E-002   8.08084035910408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.72926325785228        1.96284937926539        2.09730448722709     
  0.755961621076155        1.64087413710668        2.63557891374541     
   4.52373958270335        6.04435704936913        2.14934662453312     
   4.82433024391396        1.94055119839339        6.40816699715197     
  0.312608825078376        5.33727935614481        2.68427557465311     
  0.749455326907987        1.46964600238213        6.61591119979399     
   4.75722972163582        5.84633102164651        6.10733697156201     
  0.648654757982509        5.54914091593626        6.76571235406592     
   6.67624719518247        3.85612186006321        4.60143834434195     
   2.74725217269718        3.58678698274839        4.56290871833561     
   6.74596473657278        7.72049508095610        4.50874094246421     
   2.68490637668373        7.60383907053575        4.33589779934471     
   6.72974432478024        3.82726879667718       0.505047711765899     
   2.60227829683001        3.67672615278097       0.398211625615321     
   6.72131254437485        7.67802025564221       0.214204752859684     
   2.59114682426519        7.64312515037087       0.271124734412856     
   7.01686948240871        3.48642046229608        2.59263851006036     
   6.94404352190316        1.68303682347614        4.98997140129989     
   4.86556970420829        3.48505037211614        4.13571443675416     
   2.21426097910562        3.25312535998510        2.43020144148963     
   2.47513674454286        1.66891158591375        5.02025806741175     
  0.454303231472695        4.16149740651080        4.79437680535327     
   6.22675062503823       0.158569325171738        2.48197847828025     
   6.41669826670707        5.80419028294373        3.98238120573437     
   4.66657560403158        7.92613290158489        4.80505595971748     
   2.96688236655180       5.535308990356164E-002   2.57588229637405     
   3.10928721132728        5.60230776940563        4.13487963349458     
  0.479889776975398        7.41194338225492        3.81785592562157     
   6.42083726374870        4.27826339324260        6.60763660988841     
   6.43368743563263        1.81447585904650       0.248361260140378     
   4.62992286617914        3.92263545425865       0.953580975631158     
   3.20420330506417        3.98565554745034        6.50024186662721     
   2.94365798265836        1.69467481549976       0.106315562974982     
  0.644853879242140        3.40485020840961      -6.702470900297752E-003
   7.04932892228177        7.33562089274848        6.46443770571688     
   7.21367734359471        5.70009599598645       0.796210173053318     
   4.54959802818234        7.39069406573332      -2.786743123860397E-002
   2.22817134693677        7.32870373069334        6.29294381043289     
   2.35808587581831        5.66540489710474       0.716016765485005     
  0.775416363568707       0.170904522323684       0.783243423583607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.311348602372     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.923203318876923E-003  -1.08286418589773        1.65588013482186     
  -1.55936545112397       -1.51269758002402       0.228238488483662     
  0.566468230152512      -0.206895031543323       0.619274503017089     
 -0.663241673230523      -0.112504732921536      -0.103484616274096     
   2.36099166939404        1.13413740620201      -0.713562016898212     
 -0.631376651061855      -4.918378836249498E-002  0.415929839114141     
  -1.14972917943687       0.265539490253180       0.189873666419744     
  6.010707552190165E-002 -0.615249772123671      -0.408100246603696     
  2.485139398037378E-003  -1.27679390432070      -0.488765628916705     
  5.714316106089419E-002   1.22348348947183      -0.790733030263475     
 -0.503381709302062       0.251104594259429       -2.16655725589910     
 -0.252239542080868       3.090591040735593E-002 -0.199013627347240     
  9.480589924268955E-002 -0.730344246841860      -5.760062159499238E-002
  0.711872665583465       0.118873713031778       0.331101498698832     
 -0.301236794739598       0.971274888661726        2.63394028721484     
   1.73409171752500       0.472336528274925      -0.135205188283277     
  0.459786258705451      -0.460871525137919      -0.422836670479567     
  0.362923014276380       0.523744166654399       0.609059286289517     
 -0.612294573022122      -0.579423230457452        1.00037237570097     
  0.803802696470504       0.866687306923700       0.776049834596522     
 -0.412258771326629       0.281380530871088      -0.642028576462346     
  0.664216529913244      -0.612716700626080       0.180706254292978     
  9.142217590354952E-002 -0.626209997833981      -0.661502549985673     
 -0.821320208523677       0.559928544343388       0.765775351641012     
   1.29458185030698      -0.196165421505364       0.158935139685894     
 -0.132242989675854      -2.021295628025622E-002  0.224663915521287     
 -0.438275394223372       0.427801404415623      -8.948921364504611E-002
  0.757502091570330       0.563038263891340       0.554855645937168     
 -0.248107776960164      -0.792953939102665      -0.389865346502719     
 -0.196001614073789       0.360926663416559      -0.603156177654797     
  6.941466723154253E-002  0.810653380036076      -0.824826020073653     
 -0.594206502700732      -0.303230026744048      -0.155923329410453     
  0.200660749128686       0.698862005635196      -4.321334765333435E-002
  0.462090124954613       0.233139801935878      -6.278785002309691E-002
  0.151685447440991      -6.114375336540660E-002 -0.106512117792598     
 -0.911960115037143       0.564561773774965      -0.704093080722041     
  0.412744478694175      -0.456288241759877       0.108138837272409     
 -0.227890257898498      -0.196837760350521       0.197506566250748     
 -0.346495138245456      -0.267725363982337      -0.217302428525966     
  -1.30147508100224      -0.209214654353620      -0.639815441931618     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7863905824524       -7.49608274556758       -20.3814860466327     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4597947387630       -2.77206358775069       -9.00933282251434     
**************************************************
     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
--------------------------------------------------
  3.104454766460222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10132691868453       7.977119219170195E-002  9.429756432876041E-002
  5.150788841648581E-002   7.94408091264527      -0.271264754099544     
 -4.200317637117548E-002 -4.574869345752109E-002   8.08475050358469     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.70970882707122        1.97402134618376        2.07759680330546     
  0.761188390257323        1.64651639638517        2.64493241945838     
   4.51835071328976        6.04403289279741        2.14798287553253     
   4.82869555581674        1.93651960645541        6.40148903596536     
  0.315909655551993        5.33607345363374        2.68033215700291     
  0.733671556420597        1.46020976183280        6.61859078338880     
   4.73864869960222        5.84881134816339        6.11336462864776     
  0.645827748867827        5.55612507250592        6.77754408573075     
   6.66228347323725        3.86817929580594        4.58738033156510     
   2.75094962641045        3.57527689958324        4.53262152440494     
   6.76728296325616        7.73464052070285        4.48698856054557     
   2.67242221146231        7.62810679649592        4.32666907609826     
   6.73873574682211        3.83266443541824       0.513992081958738     
   2.59882198568818        3.66097753864102       0.385344039708461     
   6.71715104574163        7.67520475875475       0.211298439481853     
   2.61416463117464        7.62903652715745       0.286790583054246     
   7.06146356701293        3.51806794425732        2.54781477218549     
   6.98710991920278        1.66127290566330        5.00234952024719     
   4.84118310166356        3.46881521802277        4.12762516234761     
   2.25270186271740        3.21823291435504        2.42537697854587     
   2.45919527741485        1.68245000055376        4.99643908113025     
  0.453349945182726        4.17053625444588        4.82187687744247     
   6.24758298708300       0.125670721493818        2.49943769738062     
   6.41607872108938        5.84432935662805        4.01050771853822     
   4.67787943371868        7.92442183518115        4.80423705463534     
   2.94103384370095       2.350012074993407E-002   2.56852374919415     
   3.07029320627663        5.58533304684436        4.11591408012461     
  0.517666630414917        7.44600780184900        3.78566083173515     
   6.40741344838372        4.25323689682003        6.62584697461860     
   6.43663223174690        1.82662315760012       0.278366995931442     
   4.63215924739868        3.93753402887766       0.934651709871771     
   3.23205636932657        3.95052480015838        6.50210653301052     
   2.93698781481895        1.71847927811256       0.102611874829856     
  0.674374219038308        3.41050878455836      -1.157678546048961E-002
   6.98854135576538        7.28141532870414        6.43194011869713     
   7.20940248437226        5.74579148028707       0.812985035479063     
   4.57924054306154        7.40901992260816      -2.037350413295335E-003
   2.18275665710220        7.33515672048678        6.25961195077514     
   2.33060678292682        5.65586186182650       0.675220432532892     
  0.729793854794176       0.168889556826054       0.796263670247400     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.482200483668     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.112086898735939       -1.16593206813654        1.56580916157933     
  -1.68702520213464       -1.72336644280710       7.231380919581354E-002
  0.658015747456169      -0.296947673077236       0.771224106075832     
 -0.656920629325253       1.904963873649949E-002  2.405460558138848E-002
   2.48829728943237        1.46230452304529      -0.535292499909062     
 -0.453816441448775       0.101152429469933       0.526961685619062     
 -0.917740542091526       0.187927309996715       0.117896262169070     
 -4.551942356780923E-002 -0.684147213649238      -0.431377575080275     
  0.243893648701662       -1.15221518356635      -0.202988845204960     
  1.752844755622363E-002   1.37995980706612      -0.460180647939760     
 -0.622001781323286      -4.320781777324242E-002  -2.11555014133653     
 -0.215196887449952      -0.286563202871741      -0.259076101437744     
  6.752725495284043E-002 -0.426587229390787      -0.230615955178468     
  0.807526154595511       0.351872073796542       0.236647498623640     
 -0.125761743655442       0.993248213500986        2.48724804087600     
  0.558576770016441       0.849036321116651      -0.327099481537912     
  6.008506897774513E-002 -0.596620386019126      -0.185273918333775     
  0.147094310996696       0.690185310919378       0.509938398158974     
 -0.176442460275814      -0.529671344118492       0.849040307999487     
  0.833656475450692        1.01709976201769       0.760061695284431     
 -0.365583151202296       0.223302053407689      -0.566789372291572     
  0.454780613954304      -0.662897420921989      -0.113900403715932     
 -0.134369809659394      -0.300686444122805      -0.538043375160085     
 -0.741542070650456       0.207407667136272       0.516948231533242     
  0.874351765800897      -0.139244187515230       7.803916167425923E-002
  9.144679239654929E-002  0.158746269770009       0.427768977839568     
 -0.247645707160427       0.454189805178309      -5.043780622018483E-002
  0.573134717390306       0.402100770231942       0.639069385681177     
 -0.279461925829275      -0.746192592159540      -0.317711891914262     
 -0.248243698813110       0.217108929788523      -0.779398272720589     
 -0.142344762023319       0.705569328395266      -0.603250622578176     
 -0.620900150292260      -0.189869056212728      -0.356167751544163     
  0.311445693383218       0.330391915564497      -2.362239359071156E-002
  0.386922817955277       0.197518497915268      -9.323465642784953E-002
  0.263868907515744       0.228397398404376       0.211578026898102     
 -0.935036108697201       1.351844960907836E-003 -0.871869230024823     
  0.150511936439921      -0.460699640304144      -1.098489591374788E-002
  8.840623738823628E-002 -0.104388402141520       0.280141130214764     
 -0.115027861793980      -0.362002664670051      -8.798496192224373E-002
 -0.445751909062025      -0.324848116980322      -0.887356370375114     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1909270590697       -4.35453109955217       -26.8707189720980     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9680006675447       -2.58111590297280       -9.16635378537137     
**************************************************
     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
--------------------------------------------------
  3.104454766460222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10064045366007       7.952878587282883E-002  9.024415905522706E-002
  5.151183243810100E-002   7.94299972960749      -0.273350880406748     
 -4.202403672186286E-002 -4.577141397229165E-002   8.08876569351301     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.68996291477486        1.98332277901767        2.06092815524427     
  0.763387807927664        1.65033641430359        2.65399530836356     
   4.51417659257031        6.04420253336151        2.14823378311606     
   4.83239443030858        1.93254522716579        6.39510073473714     
  0.324327241235944        5.33879360531684        2.67513031654998     
  0.716977897248023        1.45176849028720        6.62161327157235     
   4.71789361257000        5.85049855223869        6.12048756134921     
  0.642493989762632        5.56205513104578        6.78685276856025     
   6.64923247422392        3.87535702135998        4.57358305249390     
   2.75504602280053        3.56975450837098        4.50045409805928     
   6.78320042969565        7.74784812199436        4.45570343897592     
   2.65962451492020        7.64944887461637        4.31630362081902     
   6.74890296516643        3.83459870873754       0.521789446077350     
   2.59839834367208        3.64659518858911       0.374489691102741     
   6.71253454837678        7.67953237831028       0.218778770966568     
   2.64230431718087        7.61808419938441       0.298915320691109     
   7.10692094998901        3.54014859493523        2.50722147491405     
   7.03374238147400        1.65118344442184        5.02195798565291     
   4.81376917917908        3.43986724305578        4.13428490288649     
   2.30347365175608        3.19656052303697        2.42807728795709     
   2.43558699519797        1.70231171366442        4.96803289938884     
  0.464002457362365        4.16542120117709        4.84386193233240     
   6.26439384412862       8.804240928120614E-002   2.50719481163623     
   6.40680841259641        5.88355323647984        4.04966415669564     
   4.70122563091613        7.92059816829895        4.80780134301891     
   2.96721806016542        7.93581029268010        2.29466539953617     
   3.02621080924613        5.57406815794734        4.09553680191350     
  0.565240323144386        7.48282981943187        3.75743309083580     
   6.38798830941052        4.21905424580569        6.63781795391336     
   6.43634826479473        1.84151098731769       0.297091707891643     
   4.63141111770899        3.96465904900767       0.909192362440836     
   3.25795277949878        3.91391006819484        6.50284688292161     
   2.93540911180396        1.74660891431318       9.876771451077149E-002
  0.709907046371827        3.42041002443180      -1.689674108856898E-002
   6.93246634756511        7.23130995014507        6.40746033906750     
   7.19530927843000        5.79071242469112       0.816346920473764     
   4.61174430711166        7.42554108647599       2.047562147980772E-002
   2.13819349088689        7.34100036813720        6.23118631267811     
   2.30180024436137        5.64448501721819       0.631106328492737     
  0.674767231697998       0.164380910303897       0.798090219955199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.547609909314     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.205058755072551       -1.13683364179872        1.42621006733139     
  -1.63011268509320       -1.76384812631203      -6.684718645673997E-002
  0.747672106796880      -0.371414795573166       0.892008304058335     
 -0.613226943152882       0.152055956068014       0.109125704318998     
   2.47839574340952        1.75939656263657      -0.363282265077389     
 -0.302599744696380       0.235405668428128       0.579373507591429     
 -0.621444430855615       0.103891550483451       8.791227770708517E-002
 -0.232557648301575      -0.678724768446757      -0.498704459386964     
  0.496085372926280       -1.04665985144493       0.103190664089824     
 -7.352391234709207E-002   1.46694173843241      -0.124101607057971     
 -0.672429429787379      -0.207658609443359       -1.75919529530683     
 -0.160506883438395      -0.498226599748867      -0.259413800031488     
 -2.343547585530466E-002 -0.172158634938042      -0.523112655499745     
  0.938342177429828       0.716228093434006       0.117989477543242     
  5.348622895183119E-002  0.952869159275808        2.11452376954592     
 -0.389529991440328        1.06285126634576      -0.544796155742153     
 -0.291103056854660      -0.683328519357936       0.142360722958004     
 -9.112426541063089E-002  0.816454807003481       0.296672608310415     
  0.233304429252404      -0.424819211524728       0.628265720503247     
  0.683759005131477       0.988020796299066       0.677042578628963     
 -0.287268654476273       5.957144273238819E-002 -0.496061843082448     
  0.206663803813598      -0.614123566696697      -0.416897813193689     
 -0.296546917159528       2.809948235832757E-002 -0.427323310467872     
 -0.564738526640945      -0.383314842545340       0.100442691635452     
  0.372690841965746      -4.330725214559782E-002 -6.305411588624527E-002
  0.310206040589369       0.345312709197009       0.499553887371730     
 -3.922506752599265E-002  0.425317697037689      -2.832080538232502E-002
  0.235245034552128       0.195907323584981       0.667786847299504     
 -0.247666610269353      -0.652451117317803      -0.332762673168428     
 -0.282677894923241       8.135737912354127E-002 -0.807789673158546     
 -0.203062442267547       0.484689373093002      -0.325452339312429     
 -0.671104625403829      -3.733286896533013E-002 -0.522542342674368     
  0.404868685971486      -0.157692127354044       4.618219107748788E-002
  0.100304649995252       0.125076613272447      -7.458427796024918E-002
  0.426618289968304       0.521376198584574       0.601280353540532     
 -0.832494718141796      -0.577679219435199      -0.817185198108318     
 -8.526005933340847E-002 -0.431444392456053      -7.738261816530213E-002
  0.409394530070764      -4.289230477355092E-003  0.331445742382952     
  0.125275223815241      -0.353630958662315       8.471365619486496E-002
  0.198886641137085      -0.306238965261226      -0.965224647836305     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.7779061783250       -1.04630164360251       -30.6509058739152     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9090163614350       -1.50877316724001       -7.94911804453999     
**************************************************
     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
--------------------------------------------------
  3.104454766460222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05879679406362      -7.863260869473226E-003  2.150098214670045E-002
  5.159799056405676E-002   7.91811018262847      -0.320476405048333     
 -4.200890857511245E-002 -4.575493681485947E-002   8.08585383534802     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.54177931239936        1.91949972849524        1.96062752373298     
  0.711715887257006        1.60811185469097        2.68166732958576     
   4.51947472881475        5.93985199219332        2.17702184386342     
   4.79357089643376        1.86177135356608        6.31104010519666     
  0.544568978855454        5.45142885084074        2.55626500013239     
  0.547198753555782        1.42208612687878        6.65233159520696     
   4.52154739179432        5.81938010291478        6.16787684409850     
  0.580948195314744        5.53173429664167        6.73984822850307     
   6.65194191195403        3.66620220547950        4.42048541174476     
   2.71012653058327        3.68814581789105        4.31909767029191     
   6.67873585634219        7.70528392178209        4.04279638125888     
   2.61737222109974        7.69107365440630        4.18870004514127     
   6.74507654291886        3.69886979811267       0.328300808160032     
   2.74277123699780        3.68716228160167       0.232647547317423     
   6.67244748498741        7.72769480413126       0.320252702750992     
   2.69654624775087        7.63278393651987       0.183924558257183     
   7.13273103140007        3.33774243322063        2.34475030129932     
   6.98443063219958        1.67958714501377        4.84176721741438     
   4.87986186474303        3.05434727692689        4.07167557589816     
   2.52725969101485        3.30160345437196        2.43443879291991     
   2.12145193947639        1.67514459309290        4.55108902726972     
  0.486025567846438        4.02424922186434        4.52421040663684     
   6.20900741958560       1.338419436345137E-002   2.49031357148941     
   6.25747361966146        5.53403546296497        3.99769830445873     
   4.52086094426045        7.80734654203107        4.55261841809150     
   2.96978059720446       8.572256291533447E-003   2.54224052368138     
   2.77702331616215        5.66507573720182        3.87510223370750     
  0.584777747459839        7.48511799204785        3.77793456701147     
   6.23415693772715        3.80720974787035        6.53040707753301     
   6.27709303186583        1.79741151613094       0.155406173737161     
   4.50944561958896        4.09138055077681       0.655403110192863     
   3.07617713817794        3.83015261461204        6.09165267438416     
   3.07478141904630        1.65244671771452       0.179193346236640     
  0.776552161101817        3.41034891676431      -6.691253762031699E-002
   6.86021511322575        7.22221024618518        6.58977536144190     
   6.92737045287445        5.50589545464031       0.702840122566795     
   4.71351219007802        7.31881450322567       7.626064716825115E-002
   2.34088045659743        7.31147590975765        6.18154439874377     
   2.29082788566541        5.64299799312143       0.456653384594692     
  0.523561049977612       6.956742628676117E-002  0.584663013073571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.618387298797     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.20942093490550      -0.337463003428225        1.83201453289761     
 -0.530287644483833       0.551373292342535      -0.618943317524701     
  0.846995901929923      -0.280772284305651      -8.523961909435568E-002
 -0.529769117370065      -1.289204527580778E-002 -0.494360615348519     
 -9.909367293931259E-002 -0.741730998421095      -0.521434662199762     
  0.142154830440043       3.106970088840834E-002 -0.384586379196382     
   1.03883766362166       0.162625535379149       5.764791863617139E-002
 -0.585013166685550       0.158028258677395      -0.538931726449437     
  0.103918310123360      -0.729390043157764      -0.627268089143061     
 -0.282973202624754       -1.03970101091928       -1.42131835062783     
 -0.955037428328895      -0.863156887716108        1.62514606376933     
 -0.202139681027529      -0.541337153620651      -0.212050166574300     
 -0.668698318766685      -0.840849064178063        1.35379198517183     
  -1.56337294872216       5.022975198064299E-002  0.174358001736603     
 -0.352881206568494       -1.20679335513191      -0.694243800985933     
 -0.394940427631237       0.136528662766444      -0.109601166577838     
 -6.305778753757703E-002  4.683608533678434E-002 -0.353159956932656     
  0.327226906517665      -2.617415632679517E-002  0.487514670647085     
  -1.08983916312330       0.589205706012021       0.423609512699132     
 -0.853666540115278       0.352140856698799      -8.826247496038253E-002
  0.458175667542082      -2.784585825508903E-003   1.31306021602323     
  0.445553391130817       0.492463222371618       0.685801475703982     
  0.126514120468320       0.259064188037943      -0.585132666015633     
 -5.993016398200816E-002   1.04887021517294       8.683262068784012E-002
  0.672442852418490      -0.233521582485344       0.371964117913127     
 -0.559338089881248      -4.670151639529856E-002  0.107135702780380     
  0.412920361252968       0.230548308311134       0.328020303591950     
  0.604527934434461      -0.224339751734343       0.229265465753677     
  0.268116597092307       0.910071472202494      -0.905022736150016     
  0.242349009097781      -6.215917672347869E-002 -0.331242042690859     
  0.897136717817124      -0.353847638284245      -0.142988066357477     
  0.236196118317549       0.607783010417812        2.01863230692993     
 -0.621017265474244       0.689468167470700       -1.07508677889497     
  0.278576132310291       1.676696015724211E-002 -0.499165618597524     
  0.239605629454222      -2.849896802795922E-002  -1.62761303472052     
  0.927245449230689        1.27355269745017      -1.072886751176519E-002
 -0.482800337872494      -0.330976896724239      -0.316129751529095     
 -0.393742068900931      -0.109062562890594      -0.164809395109509     
 -6.510046650765719E-002  0.190431917195676       9.301758592489311E-003
  0.890045871778275       0.212973915144658       0.740131609419027     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6477285254406       -3.36356127302834        6.43199317548833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.47656488137501        13.1274717784631        10.7466543111030     
**************************************************
     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
--------------------------------------------------
  3.104454766460222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05395946215272      -2.002001774491148E-002  1.488069934462820E-002
  5.159845440310869E-002   7.91586505860502      -0.323310935678681     
 -4.199909194391632E-002 -4.574424481277403E-002   8.08396433505883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.53608178905035        1.90867885307676        1.96388935971462     
  0.700948992426871        1.60212921372079        2.68100475042358     
   4.52488316987750        5.92081846864630        2.18368086038313     
   4.78273563822976        1.85252563386646        6.30079831295888     
  0.574251747832399        5.46302149393344        2.54115826550130     
  0.529798897066034        1.42310888110598        6.65163792406353     
   4.50902509384988        5.81452086512795        6.17528298197407     
  0.571496238323785        5.52556004470899        6.72608888873135     
   6.66562873160113        3.61890067646338        4.40542060665248     
   2.70126072371470        3.69909679167989        4.30680432034789     
   6.64043105645245        7.69137545174586        4.03349079872017     
   2.62249588110650        7.68269994899175        4.18992565475633     
   6.72376944676531        3.66017371670561       0.311262825049997     
   2.74753114162137        3.70049357173245       0.219544719905739     
   6.66174375680619        7.71101341787558       0.318592704638104     
   2.68602381817603        7.64178934463943       0.163855787555071     
   7.10754823927016        3.30610914166346        2.33457880242848     
   6.94446078055807        1.68401032616500        4.78920299193090     
   4.86945481604038        3.04203769175993        4.04957538476280     
   2.46910788457439        3.33081161557546        2.39814299191902     
   2.10180353998498        1.65895173912500        4.53771238778005     
  0.476607436964382        4.04774738946540        4.48683519107378     
   6.20594741825754       4.986008054047071E-002   2.47064563150720     
   6.25683720240262        5.49632429757597        3.95796491566095     
   4.48302342561420        7.77779452222386        4.52053338032088     
   2.97992034977523       2.529901238016198E-002   2.50874144445644     
   2.79608138373969        5.69475236265501        3.86232772944395     
  0.551995032555432        7.43926949980299        3.79868162070439     
   6.23722793282835        3.81418784898894        6.48468338813746     
   6.27062952617808        1.80019772229138       0.145836177875609     
   4.52235999907867        4.05998390052194       0.620613664666099     
   3.02545148408026        3.88303891656650        6.09947282532827     
   3.07512800264822        1.64874883203333       0.164126183913911     
  0.789632783874385        3.39341494603156      -8.238735617068794E-002
   6.89395660059293        7.24813258477031        6.58487501845034     
   6.94662265622493        5.48042812391987       0.712532876185607     
   4.68539850540941        7.28192084392461       6.041520315125912E-002
   2.40528749487467        7.30911426881429        6.18768946546414     
   2.30039733005618        5.68592381958269       0.465674213053992     
  0.564409481195669       6.639343491995763E-002  0.610767734147554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.708705065568     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.09479878179731      -0.269960573177988        1.76349467920794     
 -0.581981662092932       0.389298321467979      -0.656065029655599     
  0.841025173334526      -0.193084692987057      -0.237877873876976     
 -0.601019130718688       4.849779018988036E-002 -0.572530957627744     
 -0.334752859888743      -0.749723202190492      -0.563490921792224     
  0.207864013845289      -0.120148582448414      -0.418855979132319     
   1.04086444908365       9.134503171223149E-002 -8.236829551352493E-002
 -0.501227143503390       0.158000229310615      -0.481309617782072     
 -0.375274783443617      -2.513145423862335E-002 -0.980019047813553     
 -0.352155332988447      -0.970368455571764       -1.42333331720754     
 -0.758470070428822       -1.02312688090531        1.39564491561021     
 -0.699972981501935      -0.526589852789909      -0.435891064467450     
 -0.369868876194979      -5.042674169554257E-003   1.46974709833545     
  -1.66450712920807      -5.457632971688747E-002  0.205949172865291     
 -0.116464354413932       -1.12096331860470      -0.696832409635240     
 -0.216170034979776       8.801851513519363E-002  0.118259624972421     
 -8.205023286464466E-002  2.980772309211251E-004 -0.278306919390168     
  0.602309857571464      -5.757844008080387E-002  0.830529269854520     
  -1.15797822344946       0.579805602546785       0.603019178661298     
 -0.467394984337109       0.346153883216066       0.120923814452353     
  0.535300292624755       0.214081952020080        1.42968159557186     
  0.588223476357045       0.271250642449166       0.938681435816673     
  5.656494988879304E-002  8.887822629029969E-002 -0.437763221377537     
 -0.164720762795564       0.913309778769053       0.229881715337482     
   1.21818322238353       1.917508708897568E-002  0.485142995397782     
 -0.597285243995194      -0.118952935075956       1.069526824596923E-002
  0.301910475807763      -0.122701377360609       0.360605511710382     
  0.966447657126044       8.223158232079832E-002  0.247867944157033     
  0.314368942671126       0.681534704388240      -0.739103848674401     
  0.161129983306205      -0.429236440567900      -0.539339226146099     
  0.863512124783998      -0.187232344352467      -7.395075007067586E-002
  0.303269632523111       0.366269129731256        1.77531020266423     
 -0.600546920434726       0.468972019861308       -1.10948738998104     
  6.407554886462542E-002  0.171929191574578      -0.514814691663322     
  0.117733636019974      -7.499385969031824E-002  -1.67878916470720     
  0.798894699924947        1.09891656646767      -0.284339535583243     
 -0.126137468617839      -0.204585479127061      -0.295717203587005     
 -0.712538388958704      -0.107190812354329       0.100145919305140     
 -8.361685709003953E-002 -7.553080548137189E-003 -0.132790791385550     
  0.504310356967689       0.293146890066527       0.541890020784129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.72174802892451       -3.10737613201759        2.28305944538693     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.67853454900268        14.7402709617359        11.0303258917893     
**************************************************
     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
--------------------------------------------------
  3.104454766460222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04020666041575      -5.568683016319634E-002 -6.737199628107733E-002
  4.939836224834750E-002   7.84440948287447       1.573765940052872E-002
 -4.220074775023584E-002 -4.596388271668098E-002   8.12277894427678     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.46542103501592        1.46733974775354        1.94510614797629     
  0.399897515274135        1.19223756463426        2.23487565189786     
   4.48439652939032        5.41090755339136        1.98984317439497     
   4.31144781206482        1.51450764154741        6.10242656553578     
  0.371731557240920        4.91777155337908        2.22180672158208     
  0.375963085217349        1.17708348728363        6.14026437326390     
   4.50468203702980        5.37324253333882        6.03294951134435     
  0.346846639920439        5.16410305272369        6.52874067073782     
   6.45306754827309        3.20326322491041        4.23897367745727     
   2.36565499819778        3.22626629519507        4.18724049661751     
   6.52232163486923        7.14040241341777        4.00023775768828     
   2.52082777250268        7.07412557933273        4.16725149158055     
   6.40893862403105        3.08969782226061       5.653043154500322E-002
   2.47612116113020        3.38968240510255       7.261610370203604E-002
   6.51097360377203        7.12007017251688       9.962846734810452E-002
   2.41832317550347        7.11894282547370       0.149279444892532     
   6.85732684678518        3.01598608072654        1.93166411015083     
   6.89128498268774        1.27536691695024        4.20685216070341     
   4.40636358307763        2.68465040955724        3.98223775125464     
   2.06917303411585        2.88642788404620        2.29618424694370     
   2.14419026765036        1.26534350041595        4.63432869754672     
  0.527177678233174        3.63486521530861        4.75975647778113     
   6.10743788498125        7.40501607255294        1.96327714090533     
   6.19400005718296        5.26649675887151        3.78627158273523     
   4.36973308125950        7.43493937417166        4.53214511130555     
   2.83895902881873        7.57652834229644        2.22748209153737     
   2.97984987108488        5.09576945211827        3.85016945448090     
  0.499692177129386        6.88186682267505        3.58177756728314     
   6.05939718236516        3.08522885793509        6.26331368455790     
   5.96215390886754        1.10761043198440        8.05808921099823     
   4.35283880361253        3.53448127145113       0.492105756354899     
   2.78736985527267        3.48214476604362        5.91384305160400     
   2.70923999752696        1.21123767532716        8.07194648252289     
  0.402131879129427        3.16331535541499        7.92536706253063     
   6.60127407301334        6.81836504411551        6.04052225690462     
   6.82144355730514        5.24080225062070       0.226360726646947     
   4.47440990992804        6.56163061750308        7.93911256889746     
   2.03507730071047        6.86078855526467        6.18377358818296     
   1.98946395627522        5.27529457882376       0.491078244153116     
  0.341003027244700        7.53676994317884       0.290065167736524     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.768016726070     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.866802452701248      -0.631147687607565       0.349650630149113     
  0.637090273543291      -0.693024175434849      -0.246189521548749     
  1.400140645581104E-002  0.100763713059776       0.366735993723429     
 -0.502619795865740       -1.42735593066380      -0.137299603134604     
  4.234766928842989E-002  0.463702619227547       0.199988494720691     
  0.144642707824498       0.164820529151871       0.814433242224382     
 -0.100746242794953      -0.298390835148817      -0.960328191001628     
  0.184762826191627       0.196139747771481      -0.394942301928870     
 -0.195683067041589       0.526227204653195      -0.739141539542098     
   1.19629489094115      -0.422373824036302      -0.633998768892473     
 -0.241835031191310       0.355445179783959       0.544727907587685     
 -0.967412196565360       0.820979823011649      -0.432087008207257     
  0.758615334616561       0.978999285813597      -0.206909193733270     
  -1.17210368352194       -1.51410174680239       0.152837699769440     
  -1.05368032043378       0.359847944743795       -1.05499836838057     
  0.445652973094897        1.77584850224160      -6.708923125821950E-002
 -0.480326196342302      -0.217027882119546       0.806024150298750     
  0.277149342092583       -1.37304744583767      -9.625844225520837E-002
 -4.563027610260151E-002  0.666098383336150      -0.545577291394016     
 -0.462634734345413       0.485735316836087       7.877268208071547E-002
 -0.755279493169637       0.341005238566241      -0.406552986804992     
 -0.627377418238379      -0.351121224140297       -1.31942081298128     
  7.119757195125867E-002 -0.276472176421981        1.18324785860876     
 -0.267669959528458      -0.980657872386945      -1.291603213615415E-002
  0.354126395467491      -0.447936123481207       0.130296457628649     
  4.110139033025161E-002 -0.699987028349858      -0.574493173946863     
 -0.528207411426569       0.177506045636500      -0.218905493780591     
  0.604386754633144       0.243444927032679       0.439066475877098     
  0.244846459247870        1.28588138706040       0.155434090002246     
  3.242308678381341E-002  0.262450870266353      -0.414829970006326     
  0.634177351581011      -3.175177225223264E-002 -0.187584960520405     
  0.732215759586024       0.564481544418866        3.18765262175411     
 -8.610407725037243E-002  0.588616635727798      -0.569481471805536     
  0.537234847775317      -0.943131541551742      -0.430914838499405     
  0.756423681706947       0.319811461957887       0.624147993592135     
 -0.112170912309374      -0.525511166027608       0.313612868561085     
 -0.121294107678666       0.518231756623270       0.527312727181641     
  0.153189084342859      -0.221213317142116       8.771364388835114E-002
  0.558854618051212      -0.413541498095219      -0.188194126360661     
  0.181498233718371       0.305182446581205      -0.129124117780521     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0021595702941        12.5921683131027       -10.8686761607477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.34383297211781       -5.28128292778256        1.06044656561463     
**************************************************
     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
--------------------------------------------------
  3.122340687501372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99429729219068      -0.283002076517276      -7.682561387203732E-002
  5.258445050037745E-002   8.06841691078402      -0.327915265978663     
 -4.155119997341547E-002 -4.525641331302926E-002   7.99775431110051     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.39703434370615        1.21050687711199        1.67115005615634     
  0.303759793262881        1.26362018206573        2.01247057307161     
   4.30398291783826        4.95646643406338        1.65626947881890     
   4.35208914694658        1.48173069331467        5.80264432584257     
  0.426901935414633        5.06911294011055        2.03959461247912     
  0.300136073128852        1.07636710899759        6.01528573543157     
   4.44323550545601        5.33539911063505        5.57799720027957     
  0.445224684254963        5.17105819389865        6.11193099426622     
   6.28558957412502        3.00634320704323        3.87807306771968     
   2.25230975430854        3.14332643093447        3.94359686160489     
   6.37292279425276        6.99547875401872        3.70913464728739     
   2.36703120352100        7.04858687791344        3.91026157814673     
   6.42233166274567        2.91512245624900      -8.537174496006196E-002
   2.29733743970794        3.20767634811303      -9.805539199465753E-002
   6.31600445584767        7.01979748935607      -0.206392118838799     
   2.29164721821715        7.16039190402881      -0.159965025765981     
   6.52016552933168        2.53662868045707        1.96007691716238     
   6.60603946280023        1.07832319291281        4.07429260586174     
   4.16980905953287        2.69431852415487        3.58104794401530     
   2.00611306036502        3.06509156642851        1.87853643985469     
   1.89040046731036        1.43830177280794        4.32139009764240     
  0.361071644625244        3.51150592377035        4.13738444202266     
   6.11994943051963        7.16110415935434        1.75777670355668     
   5.93571872437381        4.86672609148679        3.55816747549170     
   4.44505405431855        7.31128279247151        4.28971936460457     
   2.62433626706124        7.37262838064863        1.73147315770438     
   2.60192438213419        5.05491377914722        3.59054733336979     
  0.357400557808041        6.97715543297828        3.73460023670675     
   6.04057425561660        3.13279189811073        5.87495763124575     
   5.89935143133513        1.01570415440860        7.70866703798938     
   4.19103386281375        3.14260562746723       0.219818732929837     
   2.44400748255350        3.35762874224578        5.99270666652193     
   2.50501948334548        1.17229488803125        7.83721085679485     
  0.277294549481195        2.69114346174585        7.78655939860671     
   6.71450036849658        6.84613465014978        5.85487578332533     
   6.86887076177525        4.70267719856178      -0.194081875682435     
   4.51853278779767        6.40141780755152        7.59877695274688     
   2.31036677587046        6.94698217467473        6.04474991592969     
   2.05903862219346        4.99039550741594       0.207784835849450     
  0.198837958613403        7.42146835809504       8.394167870799692E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.361326191211     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.894592048632234       -1.34700517494228       0.782550024611912     
  0.408414496570610       -1.10951792075527       0.588266134736432     
 -0.153695495420519        1.50204278543129       0.809624788417290     
 -0.737144111550262       -1.24446041526281       8.240283485006654E-002
 -0.202973496848302       0.605690880572205       0.216548861869713     
 -0.312108364548467      -0.381479729571863       6.745478634575325E-002
  1.890886262457739E-002 -0.403437803103400       0.180768020500748     
 -0.807995275303563       5.634184664408822E-002 -0.464753311324920     
  0.450647636895109      -0.924424710499140       0.185762230107198     
  0.504341136502134        1.50749590856008      -0.430205695174737     
  7.588433762668786E-002  0.527189191781287       0.745415450283433     
  0.440349408692828        1.29690047330764      -0.867456889476937     
 -0.546789399433439      -4.725223637148680E-002 -0.952577012165712     
 -0.513623079586213       -3.09000132871091       0.550566550921131     
   1.12005364070949      -0.350946607023581      -0.269245588674035     
  0.883768995310200       0.765380477107601        1.97168886754254     
  2.429686488627266E-002   1.17354361936933      -0.958191833774597     
  9.271150177487948E-002 -0.328874880412019       0.718435175059422     
  0.126162058408299      -7.815869718582920E-003  0.363721723230619     
 -0.305056692339139      -0.403670162228929       0.357465517679117     
 -0.145101159671556       -2.93718404501650      -0.102708758823381     
 -0.184017724063855        1.13728035709908      -2.233226202258838E-002
 -0.420447471719842       0.148103213779509      -0.609188029597953     
  0.139876812585753       0.563210131864843      -0.244866979426800     
 -0.215463110413584       0.232631162803635      -0.322981608366424     
  8.667286400759330E-002  0.110420630224147       0.222943151880114     
  0.319434913134924      -0.136344352851854       5.469367186624259E-002
 -0.192663533462230      -0.318543971233075      -0.349825495143400     
 -0.338902562259949       0.319840799345931      -0.446217273476035     
 -0.245956465557303      -0.196786145268846       0.153566522740694     
   1.10017625702400       0.766172050823326      -0.236813154842900     
  0.542692178948023       0.719203330598631      -0.198405022176936     
  0.119782421779540      -0.450855653876082      -0.197144901616959     
   1.02455093841771       0.164095466304197      -0.232980721369093     
 -4.092648238706167E-002 -0.662730109049410      -0.806126471846185     
  0.162687447749062        1.02615443967501        1.44962766441413     
  -1.38542107425476      -2.657327889138722E-002  0.636612865617096     
  -1.14760081713783      -0.831765229252277       -2.36781938620400     
 -0.454843360473594        2.09627420708932      -0.287370650046131     
   1.62383381070829       0.530772783575255       0.263032935848651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.85024909698529        3.68781632967865       -14.5971021886229     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.9804336200656        27.3464867887284        12.1591022017821     
**************************************************
     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
--------------------------------------------------
  3.122340687501372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99259960523409      -0.272638503905875      -9.579725389841261E-002
  5.239303203825249E-002   8.05049723329713      -0.312722823750517     
 -4.157773245157957E-002 -4.528531175155042E-002   8.00286126931403     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.39849867081584        1.19743954960254        1.67898931672093     
  0.319379575654317        1.25305085878874        2.00886660666523     
   4.31467705952055        4.97463893053476        1.64932486920216     
   4.36162309013158        1.48910023055416        5.79749033362490     
  0.433948035809647        5.03847153128737        2.03893529114088     
  0.281380142800931        1.08894149520246        6.00577876758305     
   4.43473348265878        5.31046335028173        5.57226675277342     
  0.456995382515780        5.14981582023194        6.14298135508926     
   6.26257228796405        3.03619778603077        3.87602841436439     
   2.24659862783959        3.10464309621503        3.95308772071695     
   6.36136353377712        6.97290063347786        3.68753111503795     
   2.35193374698633        7.05103102045825        3.89836845467816     
   6.39426019784148        2.92479335363251      -7.956651537268236E-002
   2.29998113702755        3.19032343422451      -5.836558711508973E-002
   6.34016803846762        7.01837171432469      -0.191776182886559     
   2.29345366685326        7.15070684325209      -0.138681457105915     
   6.51901726647151        2.53151353752067        1.95333820030682     
   6.63652917992193        1.12865768298965        4.02918632194152     
   4.22512501328934        2.68613938302164        3.58219468623533     
   1.96961487081747        3.06386436507418        1.85090296252201     
   1.90158176528279        1.40279607170826        4.33613694314578     
  0.373276266413548        3.56673141509094        4.09805960085933     
   6.10905737423393        7.12480675723554        1.69248574484910     
   5.86869581114812        4.88825232641087        3.56538502414002     
   4.46783478439054        7.29966097936678        4.38040014194463     
   2.64166804034829        7.35615096593331        1.74165451106863     
   2.60361932259770        5.03135920895648        3.59309475568287     
  0.358134002746159        6.93257160689863        3.78078187774524     
   6.07125968345336        3.17746718662718        5.89429314241819     
   5.91623326325870        1.02781668042045        7.70547506872761     
   4.18883438492395        3.12393866587219       0.225420483153886     
   2.46173158914643        3.37236160857383        5.97616112000630     
   2.44948289687347        1.18303224607201        7.85917825604509     
  0.252933999563398        2.77684214422856        7.74415965605326     
   6.75875979802819        6.81241813506842        5.82680044395845     
   6.83313647725791        4.67769192521295      -0.237451698808683     
   4.49534314075783        6.32947751088289        7.59591578878799     
   2.28720694182347        6.93780255468668        6.02761340292207     
   2.08033891370248        5.00896895443640       0.273958319584883     
  0.211464837477249        7.42533956116198       7.013002174449454E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.291069140323     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.704292596682715       -1.16612310857702       0.643717160348761     
  0.217304044279483      -0.911444984818452       0.482054668690146     
 -0.319655514061395        1.37496689967520       0.645395055238987     
 -0.737843495492779       -1.17037025405513       0.201527396395300     
 -0.181343812220552       0.608032674739988       0.397038631617353     
 -0.304140868534908      -0.561888561805806       0.318963038444942     
 -0.120301808088760      -0.496192182454486       0.367135782179494     
 -0.829313896644496       8.492113578588183E-002 -0.666589537407212     
  0.862748648870005      -0.916923493858186       2.523558758007498E-002
  0.812825582069295        2.34084940162872      -0.554534623142739     
  0.320293865899926       0.537710175168108        1.00623945179346     
  0.568488515910880       0.944848643472419      -0.484499875681423     
 -0.324128292845819      -0.177733119999346       -1.06734236012917     
 -0.778408244624763       -2.20919961211778      -0.395470258678284     
  0.149846335290439      -0.848757177572415       -1.57236065751080     
  0.936358524008541       0.518215600025901       0.870034207731625     
  5.042305936978733E-002   1.29915453967965       -1.11166863355305     
  1.595582909669667E-002 -0.770207450311193       0.858180954541257     
 -0.310910241095243      -0.186216939817223       0.365780661778742     
 -0.156478174768343      -0.738067096815902       0.751449485738952     
 -0.158288077202033       -2.89597529695470      -0.231288107645436     
 -0.654786340174918       0.743843959802984       9.641486299784069E-002
 -0.421790717547641       0.284308055835646       0.426606070943716     
  0.403140368189094       0.433966608337468      -0.370788315020171     
 -0.447846849907630       0.623604848578684      -0.852699903220845     
  0.121735736716586       0.295007200492249       0.443875249920185     
  0.394238483298332      -2.358168282071196E-003 -6.529033279918114E-002
 -0.229818429239764      -0.159676993118841      -0.766332579952792     
 -0.583710169631817      -0.189390355625947      -0.893780134527148     
 -0.402936283808565      -0.416802943670109       0.107325280333539     
   1.20058987428063       0.599025194869184      -0.137352468530083     
  0.548231621601834       0.500290786156441       0.460566085062730     
  0.227930176893337      -0.558611056294154      -0.144790961635957     
   1.22291507034021      -0.173275062555034      -9.474772872368611E-002
 -0.184481174254937      -0.382195581766733      -0.259942777587472     
  0.226001753497401        1.77426878164044        1.89023705623709     
 -0.617112878402135       0.572557266077991       0.861476358113083     
  -1.08688932384590      -0.662421672942340       -1.44598091060921     
 -0.415834808726284        1.54507859207217      -0.609548096510653     
   1.67971907774111       0.517288962508145       0.514913207966875     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.99070734013938        9.30447034455406       -10.4111946036131     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.2305888320568        23.4669549150768        12.5160398868246     
**************************************************
     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
--------------------------------------------------
  3.122340687501372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94282003748675       3.262908228634515E-002 -0.205997541605814     
  5.020637949071600E-002   7.93162104673156      -3.425002279138323E-002
 -4.199232817006832E-002 -4.573687789630456E-002   8.08266244705598     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.39703566721006        1.15193568278960        1.89379149920385     
  0.384809536429032        1.01469117183295        2.20149716043010     
   4.36984127818741        5.49299520623859        1.75093844144314     
   4.29051108657374        1.44086877641644        5.93740312268086     
  0.411646202688968        4.96498910828971        2.19411782413782     
  0.135856512212240       0.982632361932191        6.11221509425827     
   4.27233319785651        5.26551499587646        5.81120629765639     
  0.391194743949363        5.01184903053335        6.37571010065690     
   6.28891253083239        3.28361560775414        3.78384562484629     
   2.32000891451085        3.26890714520512        4.06531978342680     
   6.27292485017228        7.17036966686922        3.96516587837186     
   2.35634214319759        7.23287853012031        4.05133121318743     
   6.27537855557535        3.27762687862727        7.90353541832091     
   2.41282019457015        3.09454300048331       1.566269491876567E-002
   6.34986322824150        7.20827438325785      -0.124302820968617     
   2.39805343413873        7.18769709349542      -7.404057053014629E-002
   6.79576299157669        3.01297369577377        1.82452207644270     
   6.48759605278522        1.11852260050511        4.14254092163390     
   4.41896775220220        2.84815371183113        3.70897212888856     
   2.05094793052495        3.00925947011640        2.11177288700592     
   1.81261302819794        1.40715954482932        4.51512536950471     
  0.401521517124748        3.48544285759459        4.58201544711100     
   6.00426506322008        7.42840022285421        2.04129397461780     
   5.83206178937874        5.32939982528918        3.71550169559067     
   4.27976357238732        7.46225557922302        4.30033033245058     
   2.62055991630106        7.55966585567235        2.06376814145220     
   2.74619916174991        5.18050010670392        3.65682527091724     
  0.343507036842144        7.12308450451230        3.35008532193539     
   5.82458444266139        3.48440808333326        6.08101967456028     
   6.17314257467101        1.09964901725009        7.59012383673535     
   4.29324164048068        3.53181354750111       0.318259398663939     
   2.65992207231112        3.42447266639940        5.89047737189999     
   2.91676845046097        1.25733367487345        7.77491552948556     
  0.416859025402082        2.78874961226469        7.75826907520572     
   6.51555761586889        6.71244496507469        5.77808881181001     
   6.54573591965473        5.24504078711904       0.364257358803346     
   4.33138250280238        6.92525051552268        7.65649643754113     
   1.92345867731879        6.80320294345816        5.83121745574704     
   2.05258096471692        5.07955294542346       0.217085976477918     
  0.550394674548043        7.44970877887735       7.504253312978393E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.232253510716     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.402400750707636        1.98904767049509       5.722213183123802E-002
 -7.208509594627356E-003   1.65724196027473      -0.957920405417637     
 -0.423335497587637       -1.35811036851153       0.613931374688576     
  0.247814275111964      -9.622098648293698E-002 -0.607243059372500     
  0.429700030774993      -7.102937066973763E-002 -0.434847384995476     
  0.677660489699575       0.546347114091947       0.603770519130574     
  0.122310301384423       0.379149279321387      -0.545942082951025     
 -7.840873732476225E-002 -0.303031528024956       9.858209847163375E-002
  0.435524493000104      -0.288320787047935        1.09032862752200     
  0.340900906742435      -0.855081351648917      -0.949170818409264     
 -0.203810991970159      -0.432712798344266      -0.930495972499740     
 -0.479531265340363      -4.982685721256748E-003  -1.26060295818628     
  0.175049268969482       -1.32849801013602        1.72336499750359     
 -0.339692514687680        1.27737517725269       0.199188352929757     
  0.672763845857811      -0.552906455373927      -0.424574912261288     
  0.641019392318129       0.123410398263872      -0.447978990192544     
 -0.270850701320063      -0.101506808552047      -0.257619824631591     
  0.258060678293415       0.914773359600869       0.377947776482104     
  -1.45807427441909      -0.270736071710191      -9.874502145798483E-003
 -0.570485794676050      -0.499387114571945       0.693456157047270     
   1.14991002384828       -1.26067621027869       -1.06238966254562     
  -1.15826879877646        1.01261919629655       -1.10955716538335     
 -0.383236206443059       0.107114821518339       -1.14404133844068     
  0.433652180173014       -1.02148430728555      -0.538115535900356     
 -0.256654051394289       0.331385739761270       0.236796189563155     
  0.669346373380982      -8.077747052415488E-002 -0.250009610592617     
 -0.485137392075028      -7.140047279995730E-002  0.167005658714696     
  0.508112690025181       -1.86994920880488        1.74834116948606     
  0.656058446328916      -4.042120588605429E-002 -0.574104375552027     
 -0.717288259511856       0.751543618155139       0.304604810488324     
  0.419195550085310      -0.246160746958656       5.940818347348283E-002
  0.765904827662649       0.822201671328196        1.01394633386413     
 -0.845366893757270      -0.871726322666107       0.635230819875023     
  5.485690412473122E-002  0.468414895219695      -0.372515160009908     
  0.891550383349040       0.348321611276074        1.01327855490771     
  0.496767821309191       0.701384900828452      -0.697862669104226     
 -0.414024118215190      -0.564707607651876       0.594823749377794     
  6.892038668809397E-002  4.166324460824476E-002  0.957242279587381     
 -0.123393486347879       0.602757380196023       5.695935833230552E-002
  -1.48678811914021       0.111444488759982       0.319604281795689     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.26476910623207        12.0858813505855       -7.70896117829431     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6410748050447        2.25790569807484        15.2973732467108     
**************************************************
     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
--------------------------------------------------
  3.122340687501372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89433914579784      -0.321813199262527       0.211169140923943     
  5.025722090252035E-002   7.92140259673425      -5.659556360077233E-002
 -4.221364126174649E-002 -4.597792597099423E-002   8.12526068092839     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.31226144068331       0.915056577903773        2.30740895487632     
  0.280088764734038        1.11422815191975        2.41308397001556     
   4.19526238982065        5.04695725302377        2.22885089453779     
   4.32964837466915        1.12791441763334        6.26862217188937     
  0.306397337653590        5.12082365363845        2.38394532772659     
  0.259251042079095       0.977928956600971        6.39710828088131     
   4.36528362287686        5.02065153698656        6.18349147782883     
  0.347580582533455        4.96760005657676        6.37123493652074     
   6.17193054055595        2.84091701952609        4.36636744268390     
   2.30746727107404        3.07661722090422        4.37741153628941     
   6.30410818129440        6.86216744343624        4.41080919657821     
   2.28656505337089        6.99144475722266        4.22224953577272     
   6.26468465266325        2.87218451890877       0.313836032318760     
   2.25915999977094        3.04878519866438       0.257341571821625     
   6.40249908891786        6.67973551493615       0.315159530952629     
   2.29395186880278        7.01539792187024       0.170183101093452     
   6.63767394750415        2.74220928084437        2.31355697606360     
   6.88724934914723       0.876400200839493        4.76981714387856     
   4.21452697881938        2.44382777559282        4.08590395776836     
   1.91200847594440        2.94588539912855        2.13182818362586     
   1.97059505780522       0.964579568345820        4.47393137544727     
  0.246904659519721        3.40411377349340        4.54938557876481     
   5.98039565018121        7.34795047727717        2.29922093139263     
   5.87517318603650        4.93251381842245        4.28206774426029     
   4.49467643728699        7.26357041408299        4.68132782228001     
   2.64517808295565        7.18276382580764        2.14499115348961     
   2.72220721949944        4.91138859088713        3.99004387834342     
  0.215640384539124        6.68970771998774        4.03546669367270     
   5.92319994445873        3.06274678296519        6.50129860523414     
   5.96390861022613       0.956509323244751        8.26997395918032     
   4.24475988923695        3.37565093171327       0.474905185108391     
   2.89183813077415        2.94811450790224        6.48057006665868     
   2.59344505698362       0.838314057308272        7.99899829527719     
  0.372771835474886        2.94942057307891        7.93886727371116     
   6.56928366977151        6.48281864596197        6.33182459352371     
   6.71093744541486        4.81356804875450       0.491132509378275     
   4.28221818735308        6.24143511139828       0.173372843549482     
   1.91713467605963        6.89467772056738        6.51046326517804     
   1.97844808261459        5.04819805247964       0.478025241574890     
  0.366130935098016        7.47857113485055       0.214489054396599     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.185670746883     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.925764694487860        1.08596210731667       -1.21005133462443     
  0.399737349649194       0.743410484355481      -0.140566454429514     
  0.354808679263299      -0.521006293401628       -1.17382554205154     
 -0.539818767383425       4.081874177502397E-002   1.21318855366505     
  0.310515450673494       -2.14127119002200       -1.24993849567325     
   1.28361657277619       0.202264449870014       0.582053653884306     
 -0.173355087086892      -0.552526145950203        1.10390730425424     
 -0.444477319311144       0.137988096327883       0.558227687124892     
  0.730494247883448       0.473956935033101       0.310739143758099     
 -0.667998715511641       -2.08471299246773      -0.321394092038477     
 -0.118314709774489      -4.161959713026145E-002  0.235054660308468     
  0.526147264206237      -0.327303111272423       0.741765191312544     
 -0.139655236052818       0.759179897820224       0.393999689326395     
   1.74934898412619      -3.532296335784987E-002 -0.444948136366571     
  -1.79525339578878        1.63665301500825      -0.421108230358670     
  0.775525711528137      -0.950822944562460        1.08871937981060     
 -0.229584844394031      -0.337618970422862       0.221134432463989     
  -1.73572896238723      -0.822954519898134       -1.33718130144757     
  0.788367319831379       0.358624067734865       5.193380169231422E-002
 -0.125967386755134      -0.529086312126586       0.609477337558188     
 -0.366850897547414        1.42256677187218      -0.229163136302183     
   1.25842203514594       0.864887857848833      -0.236386616442853     
   1.26732563111194       -1.50089299233281       0.892061147236513     
 -0.193575952006381      -0.239771281725604       -1.09995756061281     
  -1.19450799154094      -0.199981693269641      -0.348228331225110     
 -0.604950726770466      -9.349327200093352E-002  0.172628536743410     
 -0.578313686214355        1.29064562433465        1.02531176515085     
   1.23432780480032       0.217335969820045      -0.667311763343532     
  0.166274448552146       0.294385434613922      -0.479987515603925     
 -0.302557972875884      -0.848104228049007      -0.396833162833227     
  0.324263782551232      -0.658478988781092        1.36824637077466     
  -1.45606904140196        1.52117897902938      -0.911439625949512     
  0.389121608000929        1.40335095724565        1.07345447498414     
 -0.586918904690353      -0.709285756059764      -0.829644706957434     
 -0.287927788074911       0.147509059411092        1.11587221846354     
  0.204231453350262      -0.465075804126822       0.537930679620639     
  0.656946009923782        1.34431442684580      -0.768920218894115     
  0.392577108412656       -1.48094334103191       -2.62521495305125     
 -0.545826575937892       0.612757808370609      -0.105462912367169     
  0.212566119666447       9.540429672568957E-003   1.64972865845530     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.6818325088506        18.2747464194144       -11.3510312338742     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.8054976909164        14.1151471519622       -18.4217188435441     
**************************************************
     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
--------------------------------------------------
  3.122340687501372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89481063351290      -0.306848975033991       0.200810626874061     
  5.031995898712722E-002   7.92249785205941      -6.741595986541798E-002
 -4.223113169315603E-002 -4.599697606325735E-002   8.12862723047273     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.31424312701074       0.937405734843373        2.31090196327799     
  0.293679197094107        1.12013135496735        2.43253586696736     
   4.18484499301666        5.04683108313497        2.22456249354700     
   4.32689771276300        1.14634529923429        6.26609196122309     
  0.314959244667909        5.12133641528399        2.38742237594939     
  0.263617816349184       0.976879884971009        6.38438453743952     
   4.35575793205713        5.03608791164429        6.17684471006333     
  0.348331492797835        4.95632683261572        6.37624511550266     
   6.18714039634712        2.85676209015054        4.33617371813910     
   2.30830128178224        3.08955454465246        4.37291832450983     
   6.30265860907581        6.87809157031798        4.39434776155457     
   2.29094812401145        6.97400791512432        4.23729672629741     
   6.23337372037287        2.89232977387421       0.299025242842572     
   2.28603127084232        2.99832070481659       0.266893693307267     
   6.37210808092255        6.68756244376752       0.317076942047323     
   2.30864083564454        7.01517639765092       0.154886224133824     
   6.67124113239808        2.72099827059120        2.28599652548213     
   6.91202421624866       0.838953652348986        4.76938705072664     
   4.24826238441856        2.46241597795190        4.10636378404779     
   1.88265532670176        2.98885401973143        2.11741820713703     
   1.96372052054621       0.987995007561100        4.46798590655092     
  0.263514071508172        3.42003332290439        4.54700793618312     
   5.96147347078644        7.30084778680272        2.24039973155929     
   5.86123012365232        4.98478531194672        4.21732401203807     
   4.44869219181858        7.26991852857784        4.63724165155841     
   2.64085155092981        7.15585613028099        2.11783289289991     
   2.72184522944618        4.92960735664144        3.98587831990579     
  0.203827317473213        6.65132189520180        4.00244965203331     
   5.91222564575682        3.07868172967597        6.49387757370618     
   5.98767826897179       0.973988727758222        8.24735972754547     
   4.19964964689873        3.35127666518341       0.485799374527930     
   2.89980462343195        2.96866144486849        6.48369620887636     
   2.62660985036720       0.839678079785970        8.00633523889399     
  0.397840453106820        2.95103227323641        7.90780294559971     
   6.56359004128867        6.49031278424281        6.32798077005203     
   6.73386042389393        4.80838107273046       0.467674343577354     
   4.27977029217254        6.25411457320254       0.181833701135798     
   1.87705831030307        6.88552505465013        6.52442943515519     
   2.00205001576276        5.00266312054446       0.487840722944662     
  0.361171651007593        7.51177473558662       0.186894246250895     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.247452751733     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.754786471894681       0.556681469602596       -1.15424468202990     
  0.344110741524657       0.570023132416130      -0.378827638457928     
  0.348843127912614      -0.340986474133800       -1.12419393131053     
 -0.318003565274967      -2.344579963519013E-002   1.07683000133790     
  0.284338407741347       -2.29502300221172       -1.64363429084892     
   1.26590673788084       0.281175402113330        1.12762529567168     
  3.109246732740655E-002 -0.613283871908039       0.926159317378579     
 -0.452676188174693       4.760544386396538E-002  0.775911691950697     
  0.826407725108693       0.537210816045352       0.504594756379940     
 -0.563538002693557       -2.04004122186747      -0.258165457371777     
 -0.386621057102516      -0.301904194016477       0.193612272023057     
  0.408037753596876       0.127017318281485       0.490347535595946     
  0.454072983148158       0.455258825311286       0.391274434897412     
  0.973669691626941       0.699578190013896      -0.924842547651609     
  -1.11252470580692        1.58944486229621      -0.715435609325909     
  0.426520805934631       -1.11792358931342        1.51199484983308     
 -0.473191451255131      -0.294086971873022       0.529156200348540     
  -2.01148182492116      -0.509203097469680       -1.67989764827909     
  0.397720809802448       0.282870832276913      -0.204981828324362     
  6.055270088818122E-002 -0.928840676446606       0.895728790433537     
 -0.245803341432849        1.05589782732774      -0.313313663660470     
   1.02392502117295       0.650591789683621      -0.318191393885250     
   1.01618653608023      -0.963053820469558        1.06989236619296     
 -0.269041983736531      -0.453060712686387      -0.806729758977419     
 -0.701975577962013      -5.219942879084931E-002 -0.188115261208535     
 -0.544951941169560       0.185577354836920       0.349490997745646     
 -0.599109300609825        1.01128879361033        1.17078104097764     
   1.37246387721022       0.633498529741402      -0.230368031461280     
  7.865721697418213E-002  0.374346052685005      -0.784002697246273     
 -0.582725655380108      -0.836598165976635      -0.357122398916613     
  0.645749972179802      -0.681127179050238        1.48205419508532     
  -1.39012775893157        1.36850521246770      -0.930992094412121     
  0.322934220061582        1.54229197956956        1.12415410937072     
 -0.307895481450850      -0.824555688359373      -0.774316030089661     
 -0.460665512215595       0.100809255597655        1.12475814521058     
 -4.521258195002330E-002 -0.201504233988772       0.530577529824075     
  0.723043776160205        1.22121483834528       -1.08378667080919     
  0.663233606831252       -1.42173445421920       -2.96752305372309     
 -0.466113164009343       0.826111995670108      -0.300919701041848     
  2.594182747405781E-002 -0.210976774953008        1.85959395317498     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.9095531360293        12.7899017258501       -4.89443535282516     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.5076790122194        14.7084815292177       -15.7212323824466     
**************************************************
     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
--------------------------------------------------
  3.158215077565375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88595837286412      -0.217866110176765       8.858176254470022E-002
  5.067173569823352E-002   7.94757010156870      -0.104943672899220     
 -4.224638401489494E-002 -4.601358846869135E-002   8.13156298984164     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.29189068841925        1.08755786449193        2.26958441166202     
  0.401672700813587        1.16451773092066        2.50811309255917     
   4.11510218967991        5.06362715077050        2.16056657988313     
   4.30452599607894        1.26182801956450        6.25619639127697     
  0.364054503868864        5.07860759424192        2.32402370066050     
  0.318022131305102       0.965876402931212        6.35037220446279     
   4.28319269746004        5.11799173279928        6.15397330495342     
  0.336200480010846        4.88463487178939        6.43469250599516     
   6.32826925770929        3.03048298656195        4.16994210607548     
   2.30566924759499        3.05955322845745        4.28530814354623     
   6.24356711160322        6.87655158895450        4.23484836675979     
   2.31662871404459        6.98250082779409        4.31787959028685     
   6.13759220513696        2.99575630197291       0.220377558044688     
   2.38821146272899        2.84747772038115       0.223665922999684     
   6.20792957657925        6.91564948868312       0.247889895719894     
   2.37265455191390        6.94177542689408       0.148210067177154     
   6.59522095480058        2.58752050601453        2.26584807678984     
   6.59546536983774       0.789192088319732        4.40901855037189     
   4.40643181752359        2.62039574036231        4.06546919524006     
   1.88790032258144        2.92624943504836        2.30407637728698     
   1.89974532741529        1.15609808503036        4.37230616782370     
  0.312600356270091        3.59867427667530        4.38781186578368     
   6.00448812325944        6.98518463439214        2.17184481100921     
   5.72305710282141        5.06013009302154        3.77655604579431     
   4.13430752147450        7.36597251043684        4.42778109745143     
   2.52404120089666        7.14244861276029        2.14527053659469     
   2.62143502991088        5.06807567034046        4.25864762009419     
  0.466864073007092        6.75373540528534        3.98124597755240     
   5.84864340535342        3.26673076720770        6.20999006611752     
   5.83818758674361       0.992578721170786        7.95238296396682     
   4.26094406533687        3.01322026696692       0.965357178067060     
   2.63860924386558        3.34514038137592        6.29421330209248     
   2.92547332275013        1.03297279236344       0.113991944148457     
  0.528469281654118        2.66111641835761        7.60944911468149     
   6.35411386188439        6.59367569027084        6.48652917947691     
   6.73521554502513        4.80655571764817       0.488611004467665     
   4.34958036289424        6.48211195615879        8.08126607549710     
   1.92131439375258        6.61299588196094        6.13799877492111     
   2.09370244690718        5.01137758654993       0.419775110958083     
  0.315324103935045        7.62639827001647       0.488131641746141     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.757017048840     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.422292471181950       -1.23287428871877       0.196479688808496     
 -0.750058226532880       -1.69263030372038      -0.942874331268193     
  0.145327052380689       0.692194134620489      -5.085064544765253E-002
  0.171937974980976      -0.409751299362224      -0.818802769018971     
 -2.787369660589907E-002  0.130724433033197      -0.686343210782633     
 -0.954413671284755       -1.87716753268773      -0.193646176357194     
 -0.152328918112420       0.112496150268259      -0.663638754916841     
  2.917575758355107E-002  0.157011433696586       0.224198635101608     
  -1.47265155478593      -0.427287367625361       0.790005577271837     
  0.475955204810152       0.913322935434942       0.320641128714959     
 -0.136291834610107       5.244766909718988E-002 -0.528099682513662     
 -0.527542366809234       0.489158842074638       -1.71839875349120     
   1.22979500693584       -1.01157144580794       5.568045370227577E-002
 -0.109817141022951        1.97709380290326       0.208123406826232     
   1.74559447684924       0.380147783713518       0.106025876178690     
 -0.452994579698054        1.00148088476318       0.190196511831416     
  0.197953661096354       0.400152736018009      -0.228364488946444     
  0.104497974262085       0.561855902626141        1.06361126922662     
 -0.474196321727857       3.888119588840096E-002 -0.250082379395673     
  0.580350761537719       0.498946658380607      -1.404212945018712E-002
  0.339874069893918      -0.762926612397668        1.09951405727018     
 -0.793759265645246      -9.095641555892836E-002  0.268240302198252     
 -0.505916089305560       0.910507084560850      -0.131821820234029     
   1.09085940057138      -0.486939206166148        1.55585079246340     
   1.15125365032729       0.122863882745277       0.870310895820574     
  0.351306188356297      -0.116717955692474       0.947679978213231     
  0.498375057254614      -0.754055764745317       -1.33676841842918     
  -1.26600009305535       4.026831526012867E-002 -0.144297423491032     
  0.506741682162884      -7.930564633525169E-002  0.597107490284898     
  0.350302413063477       0.600458809010933       0.408782760700714     
 -0.495361941538609        1.27662620416192       -1.04460496116796     
  0.686239263457678      -0.881217900899998      -0.430721777153818     
  -1.01200208359990       -1.12610170059373      -0.611188163619709     
 -0.678339482797841        1.08099383216803        1.31290057320699     
  0.919826074209194      -0.243835574389877       -1.72050178576604     
 -0.169534900854616      -7.800762548526752E-002 -0.118722253294233     
  -1.13407217200415      -0.361778376415400       0.457505084892578     
  0.511887668183149        1.28147541834793        2.01048231600416     
 -0.434496955772928      -0.545552056705267      -9.870115145971670E-002
  5.432646576052452E-002 -0.506622851107024      -0.968906497609097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.3980873054368        7.85567057638673       -12.6867271232604     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.8447578213581        11.9637250246001       -6.68845484827580     
**************************************************
     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
--------------------------------------------------
  3.158215077565375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88514423438671      -0.208060458561251       6.692070021039799E-002
  5.074900749996535E-002   7.95590391002645      -0.109731830870554     
 -4.223459501792102E-002 -4.600074822052579E-002   8.12929384956603     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.28753807791892        1.10529515419774        2.25718196764039     
  0.414862186571475        1.16508612168233        2.50747076889088     
   4.10468269772704        5.07232329484037        2.14510800403496     
   4.30082938667399        1.27658846860403        6.24885739701938     
  0.371379818440011        5.07136833417281        2.30402197400489     
  0.323551179075597       0.958790997794822        6.34771123188573     
   4.27193860156639        5.13217888553000        6.14917767301163     
  0.333632612290350        4.87687704183531        6.44469781002039     
   6.34608166785542        3.05595199727831        4.15221919131257     
   2.31204447851514        3.06236380251033        4.27215804289703     
   6.23286943077273        6.85688774103842        4.19503441436018     
   2.30986703792377        7.01381860436736        4.30860794469620     
   6.14665220660281        2.99751549118740       0.207428114360374     
   2.38035137955792        2.86373116874790       0.207256128367617     
   6.21457989536784        6.96507966837129       0.225919631317329     
   2.37102383704616        6.94109980385805       0.150361452744208     
   6.56487507439705        2.59269627690404        2.27590585738360     
   6.53640713794843       0.854835429446066        4.37475123673172     
   4.38705242569367        2.63216350207331        4.02326328182127     
   1.92762015256934        2.90487634379760        2.35274509821418     
   1.90239998445580        1.15013622841588        4.37919939489494     
  0.269852136519397        3.60691039813973        4.35281588230302     
   5.99728958640701        6.97517265894539        2.16252002571039     
   5.73514306913811        5.02284722397486        3.76226604899864     
   4.13326424638784        7.39833830544226        4.43076331788847     
   2.52546485842471        7.15670976430675        2.19269814231552     
   2.63457489190192        5.02686265986966        4.27212406364020     
  0.495330090570040        6.80996311137878        4.00212550085963     
   5.85906766649865        3.29967692275138        6.17230116686033     
   5.79640093480845        1.01968609395749        7.89776054415017     
   4.29501957216749        2.99290694932690        1.03869660645630     
   2.61150895155688        3.38056172455065        6.25202235159662     
   2.92896895233122       0.993438749113140       0.131275709498379     
  0.536763198139502        2.61989311212958        7.60781278070552     
   6.33979424699407        6.60929941099126        6.48015270948680     
   6.71494373593829        4.81578127250880       0.496082717878488     
   4.33339267631982        6.51768456824954        8.03430206768095     
   1.97413264863665        6.61516531373847        6.13151671474126     
   2.09488251553698        5.01082173556747       0.392793403765674     
  0.310588916598570        7.62556955084272       0.524407785644219     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.298559907445     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.510499466843520       -1.65897325737374       0.696485184360382     
 -0.982028414907770       -1.66002451270425      -0.620307900973603     
  0.366124549512529       0.647336176235841       0.215725559293291     
  1.775025423840308E-002 -0.559417314435350       -1.32074292677384     
 -0.153941835854999       0.447078474194701      -0.299644439544622     
  -1.09501763960128       -2.22155627224828      -0.657752185639052     
 -0.100234084785184       0.236089698816352      -0.818599651975336     
  0.100944106960109       0.335232578358018      -4.910707983499030E-002
  -2.63356296691898      -0.929179913242984       0.708866898259247     
  0.518777079589914       0.809138554180902       0.587440782111177     
 -6.921034367234434E-002  0.952290785260515      -0.263518544145697     
  0.191810872203173      -1.236841422945425E-002  -1.58341741266403     
  0.966659162883160      -0.848027491055520       0.134204940364578     
  0.449513369744769        1.24304614926812       0.471784245764924     
   1.21545159774102       3.983674589665621E-003  0.345606058027198     
 -0.214875475148834        1.29100761549038       0.206970485616359     
  0.692894766569227       0.334923565796433      -0.684686739517702     
  0.395077681488891      -0.120851970209433        1.07041360209438     
 -0.211107821535019       0.222972107680421       0.134417466468371     
  0.330996904061029       0.679216026736658      -0.578781151179731     
  0.240057645659241      -0.517743742072688        1.20120433404908     
  0.133961808217020       0.114384780162213       0.517879009456846     
 -0.453220839490800       0.843206474994312      -0.279103588224002     
   1.05588302754629      -0.199212140760916        1.36342916213155     
   1.08137181290769      -0.136620371699819       0.843398498512254     
  0.237673711306876      -0.330858362467970       0.700648565933920     
  0.286852730639845       9.132764166580305E-002  -1.61576699002977     
  -1.89700144911525      -0.323857360456088      -0.400038638892109     
  0.564225682542314      -9.491688764727700E-002  0.862577774898929     
  0.846821931856875       0.588517343232317       0.711230810211430     
 -0.851322495139509        1.75538802206837       -1.85002421284672     
  0.578623507166628       -1.10928045770268      -6.706602094106938E-002
  -1.24837402081292      -0.469127930310872      -0.658205936945368     
 -0.856855543822479        1.52000728432826        1.50488193474731     
   1.19757284099298      -0.283374699552827       -1.84861530249705     
 -2.982852832919925E-003 -0.296735845226406      -0.244037442899539     
 -0.961948292086988      -0.373139714261495       0.771422167485312     
  9.385271781639543E-002   1.13894266178512        1.88553550023039     
 -0.493059450726165      -0.540755250282534       4.666694866049426E-002
  0.147143800369450      -0.558738216910426       -1.15044689425582     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.4840056149472        3.13831000033866       -4.83327071488334     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7155515697934        10.8905673169429       -2.55363932223154     
**************************************************
     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
--------------------------------------------------
  3.158215077565375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88303429410498      -0.199087883260755       4.502778795027475E-002
  5.083740012435624E-002   7.96480962479509      -0.115976178942724     
 -4.222550081091850E-002 -4.599084306276043E-002   8.12754340112300     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.28396122469991        1.11999663158695        2.24616152362200     
  0.427258436550780        1.16162371809316        2.50420727603825     
   4.09406138394640        5.08148683253352        2.12976056727481     
   4.29691260071758        1.28937961482433        6.24031750474120     
  0.378773621133981        5.06532515176988        2.28256184507159     
  0.327999111885176       0.948840246632804        6.34408175642805     
   4.26145246790294        5.14806456970640        6.14298405645158     
  0.331593550339937        4.87055843723731        6.45404829251499     
   6.35155469319842        3.07729908607950        4.13660264354813     
   2.32141462810447        3.06906131582282        4.26089285589924     
   6.22178209511554        6.84006943437403        4.15370245729832     
   2.30421213059338        7.04731196217410        4.29331884694725     
   6.15739220266982        2.99566719367952       0.195736745729454     
   2.37472188195849        2.88636357250638       0.190584895480325     
   6.22612147535877        7.01418116913997       0.203867679734937     
   2.36839083816879        6.94670921810831       0.152328668973509     
   6.53979218437677        2.60406146905316        2.28168589585200     
   6.48405110422367       0.919829420733496        4.35469513772242     
   4.35896778215296        2.64747099785895        3.98386055555238     
   1.97325060619734        2.89393039189324        2.39487511036638     
   1.90668179474276        1.13839433860047        4.39740056201010     
  0.230110138551765        3.61419842604796        4.32798200576210     
   5.98333742398597        6.97544577793506        2.14035729678506     
   5.75958181882588        4.97842728760929        3.76624813754788     
   4.14610944979520        7.42666390907993        4.44551272178073     
   2.52841915481819        7.16286835992395        2.24508102059713     
   2.65361457593467        4.98234736790825        4.26178397540110     
  0.498318367703183        6.86013862843349        4.01666802099064     
   5.87362750260995        3.33428088888086        6.14325786967640     
   5.76501155129213        1.05608792920148        7.85182892803730     
   4.31019428619913        2.99829956852668        1.08084433224278     
   2.59266673204726        3.40310947815918        6.20719541439672     
   2.91437699666170       0.945773064331569       0.138909555723658     
  0.532537554126239        2.59683259687204        7.62330224768843     
   6.33962263617653        6.62128591003465        6.45273976102933     
   6.69685659274843        4.82485831223611       0.497412824734062     
   4.30334654658504        6.55325918364016        7.99963637766299     
   2.02814187985543        6.63148909692580        6.15543772128836     
   2.08484792704628        5.00576289957698       0.366910885247987     
  0.306474479653704        7.61786060518387       0.545889288813756     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.985336885155     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.502909308173573       -1.90496377460293       0.910654525668800     
  -1.04814176715824       -1.50710963464030      -0.324377167305585     
  0.595881333312448       0.552008997604805       0.408434181979321     
 -0.244449798347095      -0.691113899878147       -1.69503126596275     
 -0.285666531669668       0.644623671519603      -5.356089091082315E-002
  -1.09368854754223       -2.26337965399117      -0.823519784580975     
 -3.492791190192452E-002  0.375281713416574      -0.866413696457332     
  0.118825390659989       0.506340486429833      -0.186675903462832     
  -3.56616439805466       -1.42051200893189       0.633138001528824     
  0.519429847315620       0.561883080885366       0.875994951375734     
  1.477767733522114E-002   1.41858682401096       0.116209684545229     
  0.774079137025436      -0.343260486841126       -1.06852027136620     
  0.722431491804090      -0.536299071619760       0.180871177792398     
  0.722877188166961       0.654059589961240       0.589543303393256     
  0.585515393130732      -0.426852632577004       0.258177840501078     
 -0.100084960096997        1.39891601867148       0.150335494339101     
   1.05169158055568       0.258398396409661      -0.841955191290949     
  0.692567430449905      -0.240764172433348       0.970926116459862     
 -7.519165596712268E-002  0.321140337318141       0.474032045653652     
 -4.349740958437088E-002  0.654718398123698       -1.07941032919481     
  7.264179047486456E-002 -0.122705581546136        1.13005431710417     
   1.20981941242375       0.236673849712276       0.672841389752709     
 -0.403804665339289       0.769067367170565      -0.270818821096552     
  0.899469208351408       2.096615021337636E-002  0.944661254126913     
  0.822952074224918      -0.380416489328096       0.699833152893304     
  0.123316546235851      -0.422310304153671       0.215044135375410     
  8.243424863666854E-002  0.851308743697112       -1.70693619263866     
  -2.08916861286869      -0.553983810720140      -0.500534505645385     
  0.562579067350461      -0.148555165508379       0.861050880627530     
   1.25429486801026       0.287159949728100        1.05357260187468     
 -0.871729192329343        1.92638082582474       -2.38902815972246     
  0.435218635160693       -1.26530693362405       0.301066001963408     
  -1.26355333407632       0.118084480593922      -0.593053889154405     
  -1.06496508314073        1.63630401972533        1.44748255613026     
   1.29094870680193      -0.233407256971402       -1.60274241933761     
  0.159345479644998      -0.352311371594722      -0.310936169624023     
 -0.482763902543698      -0.411266963293619       0.979921457051641     
 -0.313277393337531       0.916828286636601        1.35319527792092     
 -0.477495254222961      -0.338107917103126       0.223915677079786     
  0.259241407071190      -0.520154889300708       -1.15634959843284     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.5051743780767       0.934799075322596      -0.370051534885670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.8531029578601        10.5447209221067        2.47173241829022     
**************************************************
     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
--------------------------------------------------
  3.158215077565375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88124188038936      -0.190544242964636       2.351831811330011E-002
  5.092221465413683E-002   7.97290372104757      -0.122519245492650     
 -4.221498134536952E-002 -4.597938555296071E-002   8.12551861962420     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.28035047514414        1.13199638829384        2.23542926932301     
  0.438988266107197        1.15414714129439        2.49920035077960     
   4.08353654655498        5.09104539590206        2.11618540992227     
   4.29415880130962        1.29933212708434        6.22999499036018     
  0.385892465164500        5.05876288081045        2.25968192445668     
  0.330442114088956       0.935579430885167        6.33925232341899     
   4.25142259204617        5.16485110079937        6.13438445848211     
  0.328787399685070        4.86436143647017        6.46243382187081     
   6.34320899948411        3.09145350361481        4.12477417674333     
   2.33463839466844        3.07619166488179        4.25410893608051     
   6.21047735375122        6.82677019683825        4.11185107351486     
   2.30165071733270        7.08038920304872        4.27324316108655     
   6.17081906123485        2.99147474214054       0.184520796386997     
   2.37263065971651        2.91245970662604       0.177175304873087     
   6.23861627698619        7.06237040922217       0.180428850894172     
   2.36634601176697        6.95680869551683       0.155664334198588     
   6.52773076566713        2.61790977107183        2.27970386366752     
   6.44375268084888       0.980385840990645        4.34816458078655     
   4.32889067770141        2.66960855424673        3.95030715020673     
   2.01628973489720        2.89633574566274        2.42329335724456     
   1.91230568479627        1.13388160659030        4.42776301560659     
  0.206139348960132        3.62255038003744        4.31468136710514     
   5.96216492214826        6.98794332550202        2.10897995265975     
   5.79669414575792        4.93152180776458        3.78492510603697     
   4.17099528219109        7.44868870787512        4.46677551884065     
   2.53420217386589        7.15651501995412        2.29676148482496     
   2.67431772856747        4.94447153227017        4.22877387480961     
  0.470887156512975        6.89343930004322        4.02185163956163     
   5.89357620636130        3.36504569812116        6.12083512529927     
   5.75251659258863        1.09485977316629        7.82153185637524     
   4.30943703773663        3.03599513757470        1.08471594069043     
   2.57896675046828        3.40712706194565        6.16154226818881     
   2.88462917907708       0.900665592955727       0.140499492950989     
  0.510287427140073        2.59357814910175        7.66016590826875     
   6.36198637216713        6.62970578194111        6.40189964638001     
   6.68006649919869        4.82852280756320       0.494744345367584     
   4.26738295281652        6.58440393210777        7.97952096368064     
   2.07517717936239        6.66403391090353        6.20297039665088     
   2.06396188977441        4.99934769859954       0.344624524130218     
  0.303183730560043        7.60286841696077       0.551550015691269     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.108535487605     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.466379422259943       -1.78543690673328       0.797638264255580     
  -1.01192812109457       -1.26478550366758      -8.962474379896686E-002
  0.791228840646751       0.480904994680692       0.503729487059049     
 -0.486078348347487      -0.804447974245835       -1.86884741278346     
 -0.388349770212713       0.707695669577947       0.151177707961354     
 -0.990729907418952       -2.01367796552466      -0.706637100509294     
  2.574373169044592E-002  0.517594717861166      -0.815616962752595     
  8.791402554371325E-002  0.668592165585258      -0.260260654568113     
  -3.78326941506401       -1.77109388949168       0.553054568838745     
  0.390760737963719       0.326706229291975       0.992255942122110     
  0.131233149675496        1.55866695436562       0.466133122859469     
  0.859355671339472      -0.667001004851883      -0.285467487634873     
  0.612222112773047      -0.135202292705707       0.243124846243457     
  0.752810806415365       0.234648428477452       0.554341113953396     
  5.227742004211907E-002 -0.870718956716787      -1.926061628375176E-002
 -0.121055257858606        1.31474910670156       3.364529129665433E-002
   1.17627293927115       0.157535193959827      -0.701389512164575     
  0.893493186995662      -1.271694811948651E-002  0.834351711846377     
  2.006962678567798E-002  0.290691843040577       0.688655895028995     
 -0.411289245726333       0.425025485481656       -1.45567019192338     
 -0.101329106330508       0.266725774058980       0.908047610801895     
   1.80403672671075       0.204051692670373       0.705810359166241     
 -0.371974230422464       0.721322888940398      -0.103071631724611     
  0.649631402945232       0.234440220855858       0.474594076030799     
  0.432560903580216      -0.552195566981699       0.498621812327217     
  5.116303250557912E-002 -0.323737583937577      -0.404023373260996     
 -1.608040212788082E-002   1.40075069715057       -1.55455834754278     
  -1.57363887584826      -0.567293840181914      -0.493417791141614     
  0.482648688694277      -0.220047583418487       0.669141875222978     
   1.37868759190699      -5.888254033626615E-002   1.24711749841215     
 -0.664133098764634        1.52371129940808       -2.51732106875833     
  0.363454911553272       -1.26420244066652       0.732590565943659     
  -1.11969936138650       0.578190275011116      -0.422879275380191     
  -1.22353856363124        1.42714542556117        1.18331044200167     
   1.14811385289186      -0.131603779404795       -1.07817121466866     
  0.257765730035437      -0.367520101037004      -0.373471666769262     
  0.145840460095703      -0.498572475410715        1.00463090839632     
 -0.659933343844540       0.668565642804348       0.506572488389811     
 -0.407663017292886       4.038373470730313E-002  0.387711776544850     
  0.380946807709263      -0.404917581339793       -1.00480283906568     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.8995325010778      -0.872984011119764      -0.822066002013992     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.13031504201381        10.1334086768781        6.76467958532874     
**************************************************
     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
--------------------------------------------------
  3.158215077565375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88080133089777      -0.178789874478667       6.194967901987085E-003
  5.101320361606830E-002   7.98294360729235      -0.127880283166852     
 -4.220651289751998E-002 -4.597016195469840E-002   8.12388861699298     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.27965512580648        1.14450144025793        2.22918744140479     
  0.449999621495383        1.14522313403581        2.49476405534055     
   4.07585264451276        5.10362695393816        2.10693476399247     
   4.29329955950041        1.30989776847763        6.21979460016287     
  0.392156652283414        5.05379814492721        2.23722161417113     
  0.330297968105205       0.919603385633062        6.33557550888999     
   4.24275286327603        5.18567331849464        6.12772538909526     
  0.324849535558335        4.86075608006889        6.47084024387368     
   6.32498699537414        3.10131609416305        4.11998059726956     
   2.34980697439403        3.08611829644076        4.25292716421140     
   6.20126938562846        6.82608198145377        4.07812851148381     
   2.30317689026598        7.11274988090803        4.25575416245095     
   6.18908423981645        2.99041407144985       0.177897178725281     
   2.37418652297968        2.94222904867057       0.168907026821386     
   6.25230282710366        7.10977459493964       0.159722430189373     
   2.36511258621762        6.97375015979109       0.161293017597436     
   6.53020268774903        2.63804070219252        2.26708025994632     
   6.41863982047661        1.04250443844997        4.36150128962650     
   4.30151611172467        2.70165800963733        3.92597035191995     
   2.05247639783190        2.90647847120497        2.43374400823012     
   1.91921885631585        1.13823809421121        4.47104546619182     
  0.204342030181098        3.63208459007542        4.31205614644258     
   5.93354003666264        7.01571496302571        2.07970777177539     
   5.84265565365193        4.89143976399459        3.81516241400473     
   4.20142419388612        7.46835847162611        4.49666190942211     
   2.54128580737428        7.14453638733532        2.34116952230667     
   2.69668485997232        4.92793199827368        4.17733467967806     
  0.421405626549871        6.91333752050292        4.02132484280102     
   5.91815344777738        3.39744922215726        6.11070644431870     
   5.76155276275714        1.13661373285320        7.81300959425316     
   4.29769010904422        3.10135980792528        1.05140151554573     
   2.57083566308290        3.39498780641433        6.13106503910492     
   2.84104592934447       0.867800612472737       0.137353810067933     
  0.473687105352732        2.60886170209370        7.71623387993817     
   6.40760402552188        6.64194922078381        6.34191964802993     
   6.67002309007506        4.83136455276107       0.487009989538907     
   4.23448763585513        6.61020020330667        7.98281370665684     
   2.11052384382047        6.70746568388297        6.25823699717064     
   2.03925724476863        4.99362943808202       0.328376606286810     
  0.307205560816032        7.58383312674217       0.546083000910513     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.511695832909     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.433143620190170       -1.39579605891971       0.494268866487667     
 -0.970406007366841      -0.971760844602700       5.842907555293018E-002
   1.01421457289124       0.497138673544156       0.597103849890118     
 -0.557958142448737      -0.836118526925885       -1.81361882299510     
 -0.485539359940907       0.635256689041295       0.412295848588684     
 -0.871684173608090       -1.62375784965424      -0.447624054144467     
  0.129822671947288       0.593993528076924      -0.732381021898079     
 -1.615390996118387E-002  0.782511652219329      -0.359824952643277     
  -2.96151362499367       -2.01316385635120       0.615729486821143     
  9.913865202314000E-002  0.203428950534955       0.829521868833902     
  0.230287317381119        1.49320752742963       0.715553744843261     
  0.553364770388945      -0.979843535629056       0.529700490531950     
  0.611922414666117       0.318823983914323       0.335208543971137     
  0.545600315287490      -8.708614649266126E-002  0.437053605373328     
 -0.316843918132368       -1.22967739026869      -0.264675273583803     
 -0.271130492332794        1.04926782834380      -2.293366088864915E-002
   1.08301083717357      -4.485696714362943E-002 -0.562860693937347     
  0.945474196535146       2.981283048109513E-003  0.685329494409966     
  6.559145427602214E-002  0.123709733577508       0.775995132493975     
 -0.667084598457962       9.694736124550930E-002  -1.60146627212525     
 -0.205633053166023       0.643782801556319       0.574174844204099     
   1.83220249460572       2.368705952802680E-002  0.630954399396003     
 -0.305012298716435       0.727640076680825       6.556307463116158E-002
  0.154122530248770       0.949677460742056      -5.766614854912910E-002
  9.161583003714445E-002 -0.631390659083802       0.277777366228862     
  2.790455601447992E-002 -8.652117111202190E-002  -1.09334596164829     
 -8.012888248201928E-002   1.50009864424197       -1.12829426203097     
 -0.654747348300478      -0.394178952040063      -0.495133918314263     
  0.249294088775676      -0.300079142642160       0.584259873883229     
   1.19033503559216      -0.437647496328549        1.21388866323731     
 -0.279192043682198       0.685018028802049       -2.40861554348976     
  0.387066897374293       -1.05712609555371        1.08115374746340     
 -0.833441431704762        1.06208517346993      -0.215550971013389     
  -1.20457250672593        1.07085157212891       0.871149835543134     
  0.835806324679138       3.120113474792349E-003 -0.441317578186228     
  0.254500128912548      -0.372497086291058      -0.429739127937825     
  0.742845923442308      -0.570622718517400       0.856028699318587     
 -0.921197694692736       0.408454653134467      -0.339023343552087     
 -0.302497715909202       0.439581047509452       0.507063432582543     
  0.447559935634164      -0.255750366110330      -0.757829057464698     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4859319198535       -2.04731179685822       -3.55500193702923     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.00506840002834        9.84839010747134        8.76848379269502     
**************************************************
     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
--------------------------------------------------
  3.225637768389023E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86243614895446      -0.131758264522566      -0.110559292924599     
  5.166366581207581E-002   8.05898286521275      -0.160990055904521     
 -4.199951944044044E-002 -4.574471042852684E-002   8.08404661928690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.27306453796187        1.18239080774334        2.18446985973874     
  0.484155041950254        1.04115355588490        2.42636375407862     
   4.08553530134330        5.20232669661788        2.06368629176831     
   4.28675900613282        1.34117758078718        6.08790104268390     
  0.382594157079750        5.02435920991529        2.11502837251535     
  0.273834113550444       0.756260588583751        6.30317145365484     
   4.21280052725969        5.34310150797776        6.05734451733183     
  0.271148886309700        4.87486318711342        6.48371735890337     
   6.15915767058369        3.03925378254172        4.17977720566780     
   2.31407040373422        3.22301470765193        4.24047995000496     
   6.20078962060471        7.00789137200689        3.97312887028001     
   2.31947012906639        7.19757758557538        4.24748990793996     
   6.33312673505764        3.04379263615086       0.166701077162655     
   2.32959885568986        3.09698138457111       0.128582852026093     
   6.26906308319576        7.20863610270578      -2.369019130465050E-002
   2.32247200852670        7.17542971620210       0.195711961713767     
   6.63781769505056        2.67287248660094        2.10407192401464     
   6.55583721957100        1.20250197469770        4.65157038536468     
   4.25693879796771        2.74902312043171        3.95472546183710     
   2.07992117858576        2.87340657713977        2.15707389001470     
   1.97824701915808        1.25693599893537        4.64844637981198     
  0.518803314246280        3.60227185709726        4.45420455201207     
   5.78138748646862        7.51617796085338        2.12167395915067     
   5.89129123136097        5.03292521331307        3.85808679793140     
   4.37992709666241        7.32247571060024        4.63067731795535     
   2.54389292905429        7.28240745896934        2.08789054232845     
   2.71070688842735        5.19910677870428        3.90082175766856     
  0.265954056582018        7.06856347042015        3.69135436131000     
   5.95946710697893        3.45476050704955        6.23640570672950     
   6.00675973705682        1.08089131077032      -0.104051139629977     
   4.26266036460638        3.45262065626283       1.287830482303443E-002
   2.69674009702427        3.16950715034435        6.26738181667587     
   2.47818434033628        1.25141089120922       8.801835510435675E-002
  0.332893319454233        2.91837559312341       8.888500679497645E-002
   6.78458608147362        6.82558706786234        6.06807419514597     
   6.65935287287851        4.96305269179109       0.289236285361244     
   4.28596080926073        6.57960941921405       5.565288709238448E-002
   2.02577165501514        7.03911760757998        6.18612001911465     
   1.90599390453092        5.11530710636442       0.346580513664384     
  0.472440131980379        7.40381010971206       0.396878702365254     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.666330965469     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.119738103027456      -0.190835399289147       -1.16412760663940     
 -0.717591654419515      -3.509519706415307E-002 -0.373612802466823     
   1.17489800517551       0.188616905557257      -0.835910809332479     
 -0.180432878550935       0.322272040181204       0.954729527776568     
 -0.375170885000692       9.415403324577593E-002   1.19896751519959     
  0.717360277211307       0.796989794324515        1.26313814328079     
  0.565466132108022       -1.09785510899508       0.552965225824897     
 -0.184297246765548       0.959667139322048      -0.282507736122134     
   1.96452736408793        1.40200373895094      -3.146191264933909E-002
  0.304199034138023      -0.687160794662496       0.116355081921394     
   1.00903103403555       0.671600145288500       0.963832764273633     
 -0.283968331320653       4.135049621591701E-002  -1.02652452796326     
  -1.54762459409583      -0.135512937581045      -0.656570748159616     
  5.554503945507862E-002  0.394467991921535       0.206959396748488     
  0.121598979331370       -1.29168305311225       0.903525852986100     
  0.586811426831564      -5.207649199701392E-002  -1.46654964366715     
 -0.841401972637422       0.309940564265563       0.395804332873813     
 -0.863870244593102      -0.185608875918030      -0.792214119425119     
 -0.861723515274625      -0.245332884816437      -2.814894324066071E-002
  0.573066562565856       0.609875356129549       0.261655054515015     
  0.340078032251919      -0.887753314058886       -1.20326730214433     
  -1.26081724693145       0.317851202498714      -0.160248301053388     
  0.403095917449754      -0.480842036241484       0.183829505989109     
 -0.215813077896853      -0.811541164595371      -0.361794048392309     
  4.443218617137460E-003  0.493482264910723      -0.247159292147905     
  0.716275919857732       0.712490075417023        1.16207175244172     
 -0.287578193226566      -0.655339771497227       0.592863417570223     
 -0.133094620687695      -1.270102376251612E-002 -0.146788000729443     
  0.432364253493364      -0.288648811040581      -0.427533079736017     
 -0.622859685492100        1.02482172113449      -0.364942427015496     
  0.566567327651978      -0.296757491824496        2.30741027459889     
 -0.991557032318191        1.34432847998799      -0.568246488614009     
  0.926893949840428       -1.28749635548758      -2.756233713928400E-002
  0.811864801142625      -0.134724081236807       -1.13646960702247     
 -0.935165172308901      -0.777918250484335      -0.462636253695583     
 -0.104651817836073       0.361462867986923       0.490714084893066     
 -0.628149992705808       0.595788799700623      -0.855622346543162     
  0.202364660506233      -0.876419116631866       0.832162375298326     
  0.637553228370095      -0.892524431352098      -0.214080969416854     
 -0.954512587715641       0.683331027988666       0.419090830890409     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.5560793049865       -16.6473996498568       -21.0402957368347     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.67973096598408        15.2999745665351        13.0317169834490     
**************************************************
     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
--------------------------------------------------
  3.225637768389023E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86054926127588      -0.129040936629065      -0.124098586444848     
  5.173531703147120E-002   8.06773521591635      -0.164177220994912     
 -4.196305184841384E-002 -4.570499093983569E-002   8.07702735530536     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.27436499969504        1.18327921346543        2.17386798614433     
  0.481620996206574        1.02738137245156        2.41296975573187     
   4.09922805683833        5.21543905850143        2.05665645078809     
   4.28595640599527        1.34242568844943        6.07529944590327     
  0.376980197730856        5.02103613436586        2.10574793223035     
  0.264307535514620       0.734033120088087        6.30565998579926     
   4.21514936825202        5.35718833080322        6.05190649641181     
  0.258774719985409        4.87938786788462        6.48033508474487     
   6.17378278061132        3.04863728723403        4.18862780115283     
   2.29440560052097        3.23940273049613        4.23909362639252     
   6.21309330964154        7.04659638961009        3.97937635216273     
   2.31696727473975        7.19426048533629        4.24842302673905     
   6.33494226915331        3.05106126907582       0.158744100104309     
   2.31026561816581        3.11446795252111       0.125777039270903     
   6.26904193507389        7.18569427955041      -3.861127694759575E-002
   2.32088064812699        7.20340172168555       0.189301421165702     
   6.62093557153075        2.67596483060636        2.10597301133516     
   6.56776202280379        1.15578322631252        4.67124023742173     
   4.21549605429344        2.72413250352209        3.97331988330422     
   2.08916429608992        2.87728417755820        2.13377591275763     
   2.00782114083068        1.23229435269456        4.60201928233036     
  0.543843255007951        3.60019450954030        4.47559872053121     
   5.79065224188553        7.57991942136731        2.16501973564709     
   5.85399042194092        5.04674060138805        3.82646679719760     
   4.38257843995922        7.30456262790094        4.62569917145172     
   2.56281956074442        7.35593355841287        2.05534401997922     
   2.67549508659973        5.21981975543278        3.93243373958034     
  0.291537797285181        7.09882099303498        3.61998670877698     
   5.93915832988145        3.44219018769275        6.24957496751470     
   6.00434327853392        1.06548542450944      -8.986598790660248E-002
   4.31807666141844        3.46848218162581      -7.967795540975778E-002
   2.70288829657400        3.18592283596399        6.27437188101083     
   2.47313226531456        1.29499859959223       8.914184211203309E-002
  0.378152383394381        2.94529475331593       0.115997996526375     
   6.79460887820535        6.84017095616048        6.05397271089056     
   6.65963525784489        5.01398720368883       0.277686825397809     
   4.27335488404622        6.56931803674305       3.993474771054316E-002
   2.01695307926910        7.04726180242902        6.14488471905583     
   1.92147717984821        5.11975899074842       0.341748757123024     
  0.450557815843739        7.39709418208896       0.389316715192831     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.325708401098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.307223151988633       0.203030073472758       -1.01329304961250     
 -0.661493980314824       0.127734176245674      -0.379156144755858     
  0.896727154213942       0.137876456023727      -0.628709102398214     
 -0.294441307574237       0.501608910646923       0.937323983328716     
 -0.240378858361784       8.394683031581593E-002   1.17291032632072     
   1.11124859474228        1.18810800298453        1.30721509060936     
  0.435931195254234       -1.43878705992345       0.458144826869802     
  5.167357775644294E-002  0.890702202644571      -0.188732053074783     
   1.38231572495244       0.956264822155935      -0.153567292742338     
   1.13904153526135       -1.10354134820773       0.130609778414696     
  0.973351069399800       0.417240885797053       0.824074779691413     
 -0.185141843339338       0.336888663238797       -1.38591956991346     
  -1.48821606015000      -0.204654017671845      -0.583436173070941     
  0.788047473839941       0.584558370547931       0.211605662953924     
  1.767329511565125E-002 -0.962209070170107        1.04948834656665     
  0.474768243505994      -0.219772059543765       -1.59152987945123     
 -0.732039920140405       0.430618450415179       0.393441833201136     
  -1.04507400990640       0.282091242684093      -0.954136617950422     
 -0.367003898928209      -5.059819143527457E-002 -9.942335006105193E-002
  0.564683639479914       0.830585297978351       0.477513685966147     
  8.183515086012620E-002 -0.985651466309785      -0.856726642718809     
  -1.93006881714494       0.420001919291558      -0.141315003568776     
  0.401058207887610      -0.809876702139394      -0.166611656068853     
  5.147196229226931E-002 -0.631377332549670      -0.252833803891668     
  5.348012058122560E-002  0.623595426916974      -0.235033418583395     
  0.734420345667639       0.390995537103881        1.58023638105726     
 -5.585743005882440E-002 -0.452859195362654       0.140771927479400     
 -0.455328628601882      -0.266092876436162       0.198264906845858     
  0.961008839544075      -0.202926247401383      -0.956236406797341     
 -0.475578399271917       0.885783966950183      -0.381796856928519     
 -7.352028405222058E-002 -0.310472022433832        2.82662460469284     
  -1.23288602606836        1.23729228914870      -0.827752671562513     
  0.959061459056178       -1.75659293800842      -0.181765433823404     
 -0.128003797718369      -7.311962267617730E-002  -1.18722633680134     
 -0.994140369121722       -1.03377630625173      -0.717128361303647     
 -0.166605721390070       0.103760806118111       0.468592004830821     
 -0.352316843694579       0.815739917735391      -0.622646001633462     
  0.189020520197254      -0.861727344359926        1.10307949383987     
  0.546239826829717      -0.793456273802911      -0.149721421350730     
 -0.639518370016174       0.709432556447907       0.375345665424909     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.6900138102375       -16.0089562072929       -17.4496861827501     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.97765523614208        14.4434841916136        15.7990182890668     
**************************************************
     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
--------------------------------------------------
  3.225637768389023E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85768164882830      -0.125128387755850      -0.137544317912056     
  5.180233340242548E-002   8.07793455261347      -0.164697180810757     
 -4.191921885183567E-002 -4.565724925702135E-002   8.06859040191822     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.27442501821216        1.18502646259374        2.16167851157575     
  0.476677882771186        1.01436046000307        2.39758645360587     
   4.11520741412039        5.22979631354908        2.05135485318919     
   4.28430806426180        1.34464095228849        6.06375925501052     
  0.370792755766326        5.01865201747448        2.09955174733908     
  0.256859572533999       0.715004057460054        6.31063730839393     
   4.21632616363410        5.37021268225230        6.04751398687115     
  0.245599409613005        4.88665454930509        6.47686032439739     
   6.19389638168729        3.06357338280739        4.19736070952229     
   2.28075684349966        3.25240711116262        4.23826365005210     
   6.22849406366746        7.08803433971099        3.98951148098078     
   2.31435459612765        7.19316694092838        4.24521709314704     
   6.32832752230168        3.05926243350755       0.149367924361327     
   2.29623282109931        3.13726910903461       0.123126067608162     
   6.26855411212314        7.16286019598442      -4.742468057633614E-002
   2.32209688366515        7.23261726910686       0.178960789391461     
   6.59400566860875        2.68654497818134        2.11533494199399     
   6.56127453073928        1.11141274300020        4.67617490425999     
   4.17018654368429        2.70234612207329        3.99509108666252     
   2.10413661556204        2.89052310192302        2.11850793215599     
   2.04208275231773        1.19330306954751        4.54255888631661     
  0.542352163640166        3.60579520926273        4.49373298844033     
   5.80644976803748        7.63150601910741        2.20851300255795     
   5.81773273090715        5.05542230906466        3.79458599331431     
   4.37667085065651        7.29507517947099        4.61941570374537     
   2.59241211732171        7.43702587574050        2.04495669610176     
   2.64165054174259        5.23492619297040        3.96791024615663     
  0.316143248011198        7.12800341359118        3.55424481604681     
   5.93241387606619        3.42491678535310        6.25167280915154     
   5.99688641902542        1.06006640000304      -8.553940515863143E-002
   4.37168872684708        3.47960932017633      -0.131765500075938     
   2.69476359614462        3.21831429770679        6.26692449690358     
   2.48363136361962        1.31341961053069       8.475806061756998E-002
  0.423755733717067        2.97149890270530       0.129941567275993     
   6.79124513290338        6.84136598045921        6.02943712694190     
   6.65241769216592        5.06871533503473       0.271128248082284     
   4.25508219629736        6.56861781619338       1.800390080349619E-002
   2.00742431147611        7.04613951018865        6.12339395371198     
   1.94746854622807        5.11158455933952       0.337078666500965     
  0.416303556817248        7.39956332135523       0.393463851051859     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.170720578048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.475090776581863       0.532806708193523      -0.812229330073029     
 -0.550704197751657       0.345729779134716      -0.330246180187748     
  0.650353943559339       0.110432578299721      -0.426795901246891     
 -0.472811189824726       0.601184869268273       0.851868816225083     
 -8.829626379078365E-002  7.266647630396350E-002   1.18297020571541     
   1.39108382542106        1.42397217806371        1.22277718546104     
  0.277721445468623       -1.67778713164276       0.255268188334439     
  0.359073397032166       0.808849787152775      -0.169437451066731     
  0.794686527582136       0.577446469735996      -0.345120456094513     
   1.49170514792119       -1.36327601571123       0.100366385485647     
  0.743911719828267       9.159726625386350E-002  0.665701689990703     
 -5.935048872920597E-002  0.576826377835239       -1.63376088185322     
  -1.26340872256870      -0.260073975891916      -0.439114347556124     
   1.50412684008620       0.364930939907535       0.203937154143277     
 -0.150840782514395      -0.537064796092411        1.10864644244984     
  0.273031805687237      -0.320414767551368       -1.39975383273267     
 -0.560260551262568       0.490847989935847       0.244043174666319     
  -1.02435349649644       0.575015589126636      -0.925276822489969     
  0.294370990026384       0.160121471363823      -0.172041245981808     
  0.498295731674811       0.939293806790590       0.589317978601011     
 -0.264139639658175      -0.912377276864886      -0.416543367891581     
  -2.22227565769908       0.378565835396508      -0.178931593245730     
  0.361386193839382       -1.01189528758310      -0.520931616016997     
  0.283189286339101      -0.372874326744654      -0.148696947257375     
  0.132319163921843       0.700169451306028      -0.200096352238778     
  0.628126164209075      -9.700807837079183E-003   1.37185923371534     
  0.113985398084128      -0.268099661629104      -0.228656348315550     
 -0.624646339000704      -0.544392847016390       0.541102457587230     
   1.32935338736397      -0.103422849185143       -1.32340836412799     
 -0.300092249374641       0.500515652136695      -0.360275674381800     
 -0.663695762716787      -0.296597127045495        3.06102056936020     
  -1.26387906873608        1.04487893279800      -0.767789881518851     
  0.889925457736297       -1.71967982471856      -0.312721196249269     
  -1.18567354513764      -7.758816624063787E-002  -1.15664428060020     
 -0.964546944061829       -1.07975906671731      -0.799339140354977     
 -0.213721685410203      -0.132205483695037       0.422650425531361     
  1.464468590442525E-002  0.992609312363771      -0.355585727713801     
  7.830616716787907E-002 -0.789015074094084        1.34882207836512     
  0.375356389880024      -0.454611977934827      -1.754747297397770E-002
 -0.154782426508990       0.659956743230967       0.270684338871184     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.1324986126755       -16.4205846186046       -12.9890575926342     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.51840454711402        13.6079923104867        17.6269128387079     
**************************************************
     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
--------------------------------------------------
  3.225637768389023E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85661180487616      -0.120280630570012      -0.150193250765060     
  5.185395516996284E-002   8.08763624014557      -0.162841866451106     
 -4.187148422724619E-002 -4.560525802929296E-002   8.05940246511022     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.27451844892281        1.18621841391204        2.14739244321667     
  0.470509692491309        1.00251106937590        2.38222541053327     
   4.13376877782459        5.24445348248347        2.04678320584146     
   4.28251304298011        1.34872669300432        6.05227006655487     
  0.364948849062823        5.01612016893460        2.09851344882556     
  0.252445718346644       0.698613236623706        6.31657008798488     
   4.21996456485973        5.38085143113090        6.04631039144158     
  0.232234894555841        4.89647448256669        6.47589120173903     
   6.21972388186720        3.08137545889286        4.20517475793753     
   2.27305063510796        3.25921744557055        4.23908816504557     
   6.24846694560202        7.12788574303347        4.00436382759189     
   2.31359534705693        7.19402847638058        4.23848507343452     
   6.31762595520342        3.06586624210978       0.141693417443904     
   2.28842620505845        3.16316103481429       0.121800919163560     
   6.26959905507205        7.13771741296602      -4.650112549546701E-002
   2.32498188934253        7.26130538609947       0.163447812518007     
   6.55793871526571        2.70201610913079        2.13053542395028     
   6.54190226083491        1.07614788710648        4.66688412729004     
   4.12995666490276        2.68378036246486        4.01638117861793     
   2.12493634933534        2.91651304311400        2.11341647733552     
   2.07538938775564        1.14048192541732        4.47664788321667     
  0.507296224408394        3.61621161301409        4.50721229587394     
   5.82952392426649        7.66884869964821        2.24899657283962     
   5.78722883883004        5.06586018111858        3.76238831535160     
   4.36864478842026        7.29699195097605        4.61434133802749     
   2.63003817079889        7.51463085467445        2.05717317751599     
   2.61343081833839        5.24754046796028        3.99944722349966     
  0.339824088039096        7.15327415882291        3.50313454446906     
   5.93867737210385        3.40156276859265        6.23711685788495     
   5.98680687421727        1.05689850949842      -8.879389629146515E-002
   4.41509237278142        3.48666942131522      -0.142628505813613     
   2.66965644668911        3.26273538306072        6.24968196976446     
   2.50787035443204        1.30536589370188       7.303901725123363E-002
  0.453215022401852        2.99745587520422       0.131279756251759     
   6.77663403065558        6.82496531299247        5.99334633830705     
   6.63994650697134        5.12616940495082       0.274101268298773     
   4.24024795884091        6.58027123637604      -6.293248026837722E-003
   1.99849060186721        7.03571197011685        6.12283768833191     
   1.98181263432413        5.08976926262590       0.334736383041894     
  0.374919153470142        7.41081959999528       0.408197136025989     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.292918563420     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.499154006370741       0.851299195814958      -0.660310875886790     
 -0.485156104620908       0.675895026394044      -0.314770017260339     
  0.477430704899741       3.172599050359730E-002 -0.302471789425443     
 -0.564889279899557       0.650519140473109       0.858754030078724     
  4.704188864039480E-003  1.136904032458007E-003   1.17523797086820     
   1.38624082850910        1.53528783725869        1.13605601371329     
  0.152471399188975       -1.88043561602918       1.438331878167296E-002
  0.632035021028038       0.621978194792665      -0.182024531996488     
  0.314355089708518       0.296875839805198      -0.557219570178339     
   1.13817146068442       -1.35726951961695       8.177615662751643E-002
  0.360470845408252      -0.256934844492771       0.445382061804952     
  9.222275000986727E-002  0.662435384281730       -1.71711896668563     
 -0.955596415233094      -0.290926927004644      -0.288625446992244     
   2.13007952167125      -0.230503357832184       0.167104366356390     
 -0.370286119330105      -1.637213942403232E-002   1.06256573959458     
  0.167782409221222      -0.355332074995746      -0.918519768161106     
 -0.302326058033098       0.448272938341391       0.228012052587375     
 -0.801040990312045       0.635113657761004      -0.717493660652751     
  0.826771394228251       0.350224064235020      -0.237043308597636     
  0.362912769254368       0.896172462847958       0.623894256250896     
 -0.586055015759498      -0.776211468507566       6.112970822436529E-002
  -1.74489480139563       0.199743360365225      -0.317506366498174     
  0.321046991399305       -1.14057919239967      -0.767837555045107     
  0.456558007615282      -7.473848575197059E-002 -4.973505778086391E-002
 -1.994109287986792E-003  0.694598385200277      -0.149640518598835     
  0.373430379650405      -0.497324656127235       0.705529356558221     
  0.199591426136749       1.498571432179882E-002 -0.477693359568162     
 -0.508198568306521      -0.821532577288964       0.901313346897801     
   1.42034273509812       7.067815959117396E-002  -1.57498618590599     
 -0.168743058685636      -0.198996085790340      -0.372601178487781     
  -1.15430908153728      -0.225613044846915        3.00061783235036     
  -1.12753987867146       0.781417808265395      -0.571565597259193     
  0.681859644702322       -1.20760692307091      -0.393397825700287     
  -2.00072423256521      -0.164807866784276       -1.03973603685008     
 -0.816321286407364      -0.880507368810645      -0.741613485016852     
 -0.231802329398219      -0.177198699162891       0.338447682678554     
  0.385192899615888        1.11419495492599      -8.508513222554739E-002
 -7.189024461321576E-002 -0.639587481180982        1.38562377973670     
  0.146545272749550       0.109368397596720       0.141277168676516     
  0.359202713777078       0.577159946903471       9.923870931381701E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.2505069078536       -15.5277618247017       -9.72415313914637     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.9421291338774        12.1255949238461        18.9829906127756     
**************************************************
     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
--------------------------------------------------
  3.225637768389023E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85744898261728      -0.112748856496178      -0.160738516405160     
  5.191053548126550E-002   8.09760847040872      -0.161616837619777     
 -4.182010884298917E-002 -4.554930138724898E-002   8.04951375669322     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.27428603870625        1.19087670586804        2.13302749975746     
  0.463320560127305       0.992343920856235        2.36629419882396     
   4.15345232590783        5.25927376438344        2.04173167306183     
   4.28063995152318        1.35591583136191        6.04224407966208     
  0.358871638062618        5.01435270807531        2.09890789742647     
  0.250806242615225       0.685663686195947        6.32304399496551     
   4.22431039303965        5.39087481208021        6.04689114575117     
  0.220255097797114        4.90985461617351        6.47522049889952     
   6.24828471514375        3.10049272221573        4.21225089901318     
   2.27122314128485        3.26020755514512        4.24037863885037     
   6.27008858814618        7.16847043507083        4.02144670409801     
   2.31380600833055        7.19880939836493        4.22569105355076     
   6.30256263787330        3.07344401460613       0.133870188047258     
   2.29009029684229        3.18972133621604       0.119471194631460     
   6.27242678769773        7.11326625727851      -4.016277836650346E-002
   2.32905861025021        7.28885767263958       0.143836603637931     
   6.51247634846736        2.72914122413755        2.14810289566506     
   6.51329847365336        1.05415681135019        4.64895073295077     
   4.10326890502986        2.66987549576495        4.03719624543710     
   2.14782636193166        2.95383419432413        2.11801363746974     
   2.10029126097408        1.08126019110062        4.41417622460642     
  0.450556619402324        3.63162796577250        4.51053955174089     
   5.85702054398993        7.69262484302204        2.28296378367024     
   5.76780387149232        5.07897233027321        3.73036678922295     
   4.35839821624503        7.30900143996147        4.60902555570915     
   2.67578270639851        7.58788032064800        2.07786422420789     
   2.58750872438232        5.25818912679473        4.02226413688411     
  0.357174156819584        7.16805381761599        3.46888316980550     
   5.96537229955871        3.38047861206598        6.20080291732742     
   5.97668638858346        1.05494494050019      -9.925862282741793E-002
   4.44258508435394        3.48813721138613      -0.112682153954849     
   2.63012397942530        3.31555094067865        6.22590594326586     
   2.53753094527864        1.28011840462765       5.797297858012595E-002
  0.453796282531123        3.02044123855786       0.117940101852801     
   6.75127279029052        6.80080725023048        5.94390295524984     
   6.62428295867982        5.18501397038839       0.284721224133440     
   4.23432752878486        6.60573735051648      -3.145244385882695E-002
   1.98664677318278        7.02144464067529        6.14106477006529     
   2.02150136310837        5.06927993659358       0.332599434854995     
  0.333545713850946        7.43483902199707       0.423854360060265     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.610012425015     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.377232313018108       0.980181549599555      -0.522651158309146     
 -0.407820421935061       0.866122817425803      -0.209394856229094     
  0.325487064917152       4.363282651775219E-003 -0.181260133917959     
 -0.600526962586820       0.521452618023448       0.854674919659378     
  0.126297373412236      -4.032355974324921E-002   1.28899113923802     
   1.20255987997336        1.50235066208346        1.03394173359150     
  7.061441984399589E-003  -1.88670946087712      -0.303551965152798     
  0.920760385469622       0.413653256625708      -0.308215373249185     
 -0.106008573441713       7.481289103348458E-002 -0.837244743730318     
  0.474107128957261       -1.15212733285057      -3.774488521293799E-003
 -0.105933689324340      -0.625392980887970       7.706671729386769E-002
  0.215156452791316       0.542558267146877       -1.57441065958652     
 -0.534384719108334      -0.360684780870471      -0.146898743953344     
   2.26176682619689      -0.928328539488837       0.156641789213809     
 -0.642583326612410       0.615623835951937       0.965673872512159     
  0.184246726914617      -0.346097604818953      -0.413491363597045     
 -5.737975906106753E-002  0.400506376711905       0.278525267447366     
 -0.459409362957568       0.677170574533485      -0.458457253392483     
   1.14796426025072       0.491653527371243      -0.269744124350816     
  0.173832378645420       0.739505150843462       0.560247920995531     
 -0.853545958426718      -0.329183632738188       0.520436947286557     
 -0.857415986352690      -7.166395262841520E-003 -0.475148993341468     
  0.206746322192983       -1.06495575920806      -0.957601393151333     
  0.565627543010824       9.463419728122555E-002  5.975745384860747E-002
 -0.174151284423663       0.618095840125508      -1.301588435738849E-002
  9.555303025791016E-003 -0.991450754745498       3.265370093870456E-002
  0.284389768004340       0.173631188042448      -0.646937387047589     
 -0.282931547994931      -0.978871528342879        1.12635535392482     
   1.14214510391605       0.279635180762186       -1.46017563987479     
 -5.893254806016490E-002 -0.768552165342836      -0.366009420155761     
  -1.48078364157602      -0.111115204211925        2.59378606230954     
 -0.866209768415764       0.491798294703226      -0.285721619012872     
  0.393903051472882      -0.504347817120047      -0.441129814273593     
  -2.11684166691248      -0.233343377895606      -0.821775933502986     
 -0.519754786347172      -0.538419315323651      -0.465167432632520     
 -0.271972658310803      -0.376224234752348       0.211942506050390     
  0.803922666965151        1.08200948335651       0.127906205251623     
 -0.199849459752721      -0.464622953811786        1.07236638425816     
 -0.119114724251466       0.715163452880200       0.291862773836002     
  0.656378376508984       0.439742936208169      -0.100648304928696     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.2866625001026       -13.1152591686820       -8.41052734227123     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.1430485526661        11.4761716096814        20.6736224303543     
**************************************************
     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
--------------------------------------------------
  3.257799709779452E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00672426731510       0.126479966844584      -0.175647150419721     
  4.990018538920827E-002   8.03390848680589       0.150138764487827     
 -4.209565226111057E-002 -4.584941562781027E-002   8.10255021683306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.29853868807599       0.985675932650771        2.55430633557068     
  0.238376676909209       0.806342254653202        3.00153337370003     
   4.59491311694363        5.03166803528940        2.52551230678433     
   4.36763323737782        1.02134556514534        6.80724811065382     
  0.428790275304391        4.79563591391784        3.05957615793943     
  0.190743744237218       0.729953169550295        7.08357844847417     
   4.43928039298316        5.13646617297627        6.81600102708953     
  0.437925579343574        4.69660098255375        7.13054216220293     
   6.28824926010141        3.00499902710911        4.82176157277084     
   2.41958289909205        2.82342918550773        4.77516528758426     
   6.28368532714770        7.06785520181904        4.93187310011641     
   2.35509052457345        6.85257801574370        4.75532005669029     
   6.29581676717426        3.05855422769325       0.695142427902339     
   2.35167214726998        2.90344106701642       0.814768833595417     
   6.48855003768071        6.91125342341409       0.748851295258763     
   2.30423631571410        7.01385643537311       0.819508299484693     
   6.66060146995968        2.67525468628596        2.48635892973408     
   6.71716818837649        1.07057288415941        4.82706963487232     
   4.21361902494934        2.12954329556568        4.55461448443018     
   2.18276471064474        2.54619789291801        2.90915719412305     
   1.98266921009006       0.870255723906158        5.16060676968753     
  0.501259211626732        3.48726924000378        5.10604018960012     
   6.14575107130696        7.04197768178561        2.74129723046879     
   5.77086730364460        5.05831340005972        4.68408921232798     
   4.34380760964420        7.26790338819939        5.36294000195992     
   2.72900741636218        7.27065863882560        2.84789205263772     
   2.62520337485197        4.86395132923654        4.22929365408984     
  0.302550446460714        6.66301044827082        4.43155135083637     
   5.83257853404225        3.08364968872464        6.75290924129283     
   6.08356125032339       0.887042437237165       0.477735853337755     
   4.35210927032734        3.25372689474191        1.00487476803803     
   2.85367670126031        3.14179394494299        6.53442537561638     
   2.82573666902311       0.867240530736821       0.456764967698509     
  0.339391153256496        2.59071486067953       0.510392565985850     
   6.59173784289186        6.78177782431312        6.84245806317254     
   6.76757135689059        4.89518553529084       0.732154323453667     
   4.54977199502571        6.54950474132024       0.695742265866375     
   1.94334138881358        6.60602737458794        6.77808367553633     
   2.01185926290676        4.90485978926662       0.924201364548581     
  0.368482610000344        7.46200931806063        1.15805945263798     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.737787552200     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.300717917934405      -0.390162643580523      -3.123848047917517E-003
  0.540491521341388      -7.994787027868731E-002  0.232034477419781     
  -1.37714535299914       0.744758661013966        1.60670506208267     
 -0.794336244052520       0.537193191234081      -0.936600159046633     
  0.545505992586973      -0.248824449642268      -0.101777538513938     
  0.656474299791319      -9.587210109798176E-002  -1.05812270726107     
 -0.711804280204473      -0.648206752663221      -0.883942352634217     
  0.164381676906657       0.531628101154107      -0.604853859069802     
 -0.257601928240437       0.289851405462768      -0.756902094437637     
  6.899118484214974E-002 -0.237437786310473      -0.120382994219820     
  0.386785457971653      -0.549086033378499       -1.70213642903571     
  0.135250313707809       0.721698835490853        1.16608199529823     
  0.598079949536375       -2.32820958608564       -1.51327731237630     
  6.484159890569005E-002 -0.127720759887874      -0.175901593656317     
 -0.567835468917118        1.38125837404168       0.621774664087493     
  0.931900359550307       -1.08551914215813       4.316947030289790E-002
 -0.404286230176499        1.09513902425984        1.73892639432514     
  0.303269409008510      -0.609776814014416       0.475120487577996     
  0.570592283843193        1.17822852684743      -0.318143379739908     
 -0.922698240627173      -0.376247361153235      -0.859658802674227     
 -0.911739399703566       0.397112890776953      -0.188872261929240     
 -0.646275812304101      -0.706021354462869      -0.271147130225574     
 -0.119266049911744       0.114678808488832       0.178978284351286     
  0.579089357642982       -1.18949327416119      -0.193027047027278     
  0.119231266191823      -0.461011014211308      -0.308616110340942     
 -0.235704470005584      -0.275148643120575       0.386718750582063     
  0.518200200339132       5.112789875451700E-002  0.102924675776444     
  7.998447839661144E-002  9.080990080123069E-002  0.327936529964215     
  0.839492822743404       0.151658877274660        1.16467861557385     
 -0.201018538337434       0.351068709606439      -0.271788013734550     
 -9.208909501911981E-002 -0.259621268671367       4.049695618999549E-002
 -0.316497733289656       0.664816449463763        1.80175137520904     
 -0.507999826335324       0.955936228954028       1.901395200803604E-002
  0.519473128489631       7.442110984966940E-002 -0.658688279905601     
  0.677446815457711      -1.305808731044594E-002  0.698914167887814     
  0.159771932066584        1.60071416021036       0.615729388956131     
 -0.373599705223322      -3.686294530562553E-002 -0.777348732351241     
  0.159111480375622      -0.374045600651173       0.357937992144417     
 -5.074891118266377E-002  0.128420608277995       0.407625738896009     
 -0.424462625966286      -0.917481675671302      -0.289533854955359     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.5825629376943       -31.0142334355526       -25.1139656807512     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.18984096708969       -10.1306632958298        20.9886470914848     
**************************************************
     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
--------------------------------------------------
  3.257799709779452E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00898934929814       0.141148091412813      -0.166031289617335     
  5.000653067626967E-002   8.04461485912263       0.142616272210363     
 -4.211542704911603E-002 -4.587095377784021E-002   8.10635645819692     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.30284727220677       0.993898377230900        2.56441929637302     
  0.244998217075050       0.821750884154055        3.00499639315068     
   4.61040969848478        5.04238537551490        2.53954773367554     
   4.37604035439937        1.02359169695380        6.81777647723605     
  0.438884316625284        4.80622248458998        3.06079099836018     
  0.186440194394115       0.729336405566496        7.09025113283548     
   4.44565482701717        5.14278394982642        6.82653139357832     
  0.436541780588547        4.70678838145459        7.15329465754389     
   6.28868621789224        2.99648645481972        4.82702610939133     
   2.42633387422855        2.82283440619342        4.82345368415391     
   6.29274977728221        7.07464832252476        4.92230757422648     
   2.35171971167719        6.86153062182845        4.76753268155508     
   6.29851075505450        3.07204882154196       0.671441125001441     
   2.37089985077259        2.91370700634601       0.819078700158443     
   6.46342050136561        6.95225903128755       0.729211059596966     
   2.31336704333703        7.03546750883781       0.812321049296696     
   6.66536762943322        2.74148313621564        2.46474696813169     
   6.70057827755925        1.08490621890256        4.85390097924973     
   4.19538179337195        2.10048067374251        4.52031292192821     
   2.15028672558731        2.50319191947837        2.94956177609869     
   1.99104973379419       0.905847822299773        5.16608610781238     
  0.500139261504194        3.47758016913245        5.14848320885351     
   6.14866120061432        7.06865210852110        2.76155708430632     
   5.73382082073388        5.07646080590713        4.70550901286786     
   4.36716679469054        7.27677752229429        5.34290539043828     
   2.71600440720000        7.22963170778755        2.87054133861626     
   2.61467370961714        4.89775057674163        4.26748928717169     
  0.316089020161222        6.67146349673664        4.40753033856546     
   5.84797181735968        3.08869723831298        6.81112215326498     
   6.08945185162866       0.918934832004498       0.473699357494223     
   4.38175655899890        3.23184105368967       0.946362565705917     
   2.87098577025615        3.12264230226717        6.50454255950112     
   2.80478319775318       0.858546011353972       0.499362438832610     
  0.341106382900389        2.56931770053720       0.498320581850734     
   6.57637812264917        6.78038138108284        6.87797938884773     
   6.75601320604157        4.87536274974498       0.727164798969113     
   4.55295012678707        6.58237191416426       0.736073207326834     
   1.94698068279385        6.56704227202880        6.76686587933914     
   2.03629012030013        4.91190740676434        1.00275528156228     
  0.406340886307156        7.47256796696438        1.16485814492440     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.476617527151     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.123016705359734      -0.772880501676767      -0.157408973900040     
  0.579843305997450      -0.106943659614779       0.107500335647304     
  -1.44871346809068       0.734606286087750        1.43040094547511     
 -0.839792960387673       0.518631038793428      -0.933139238605342     
  0.657671283783250      -0.327086886119853      -0.112703544168769     
  0.662173146205491      -6.546425465500628E-002 -0.952682886459133     
 -0.677678588192693      -0.509317666955529      -0.845584333087635     
  0.158215173673937       0.409173413417791      -0.575848292801914     
 -0.281601121016457       0.670584834170110      -0.503562079759279     
 -0.482063834369853      -0.442755024106106       -1.82900364161433     
  0.324129857670008      -0.451636286759492       -1.49362791065621     
  0.266439373249236       0.660756181838701       0.971223522988832     
  0.836637401440273       -2.55678975966251       -1.23425045167427     
 -0.126766692631159      -0.278464904433142       0.159989879406982     
  7.375226339251417E-002   1.02401568983042        1.29495676614105     
  0.987294218205841       -1.35294027351292       0.435301243366420     
 -0.382185572589556       0.843611373997996        1.86619179391617     
  0.412903541253418       -1.07664773119049       0.404660626682180     
  0.818442307011582        1.47812381270766       0.218866090015487     
 -0.798743843410177      -3.245859537634699E-002  -1.06508112042119     
  -1.02190979142903      -9.091614540849180E-002  0.122336141742220     
 -0.657601416875180      -0.593608086873725      -0.279189025929129     
 -0.122994233573928       4.552055684507326E-002 -0.209010069494942     
  0.746807893613751       -1.13115153194020      -0.188048110651712     
 -8.339506389845554E-002 -0.290932309421332      -8.536059005992469E-002
 -2.061940842358240E-002  8.444500907427886E-002  0.310280949747459     
  0.584377420512289      -0.350823014945667       7.069872215744254E-002
 -0.112887593072549       0.205071970183110       0.539071699537571     
  0.714096715210856       0.158419836332965       0.468207971274344     
 -0.197352101084942       0.837070621249450      -0.250271458510545     
 -5.350778218380506E-002  4.128216765804225E-002  0.351610558183378     
  0.121355677168640       0.927160841335440        3.08462238288792     
 -0.232649154722273       0.912142246612267      -0.338060409157283     
  0.208239891219047       0.227089546926325      -0.684380974455805     
  0.705247629987509       4.646138123180207E-002  0.371520579910265     
  4.642419157725461E-002   1.49401498709070       0.596376432036704     
 -0.888918321803522      -0.179258433096834       -1.04978069574075     
  0.245492723530555      -0.163615483288414       0.406763751833558     
 -0.155841908082759       0.304126310673529       2.831441523901454E-003
 -0.706960729054832      -0.836144095488096      -0.451558443495667     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.1965808256690       -32.6540876087744       -21.6542653691143     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3107541060601       -8.65391262530082        22.4803408324861     
**************************************************
     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
--------------------------------------------------
  3.257799709779452E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00987275752838       0.155614721138464      -0.155266316059628     
  5.010618140660457E-002   8.05222045386909       0.132600600348897     
 -4.213946296347384E-002 -4.589713302837633E-002   8.11098287904092     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.30686338487079        1.00061156385130        2.57472444055793     
  0.252908490095197       0.837437516406093        3.01034272016768     
   4.62106715296116        5.05329206532545        2.55617973007407     
   4.38245588581886        1.02619537560140        6.82797959089621     
  0.449592708939426        4.81499208468801        3.06158763545523     
  0.184542883783634       0.729571262644687        7.09639897042120     
   4.45006479852801        5.14655183145844        6.83665798040721     
  0.434754959904264        4.71623487169738        7.17389923986372     
   6.28779569056153        2.98936897426035        4.82765309023698     
   2.43044645085390        2.81960132305204        4.86545607698778     
   6.30397754643003        7.07670632655148        4.90489938308226     
   2.35130024164193        6.87171355882958        4.78458839831787     
   6.30540799257679        3.07257624017632       0.644658696040825     
   2.38928311239017        2.92119186540209       0.822963533846493     
   6.43902150791474        6.99560063408672       0.712033386391325     
   2.32761222462668        7.04737924605181       0.806814281417724     
   6.66446704109926        2.81442708691880        2.47224187950349     
   6.68990492182999        1.08540059393498        4.89049294462899     
   4.19658630256008        2.09391004219568        4.49024116390689     
   2.10594356405936        2.45820557285278        2.97100852608618     
   1.98352275892602       0.943006880240180        5.17369740389420     
  0.489288829013566        3.45586966771710        5.18427985672628     
   6.14855061479366        7.09383865976891        2.77772356563805     
   5.70890948274905        5.07220246406384        4.72468478710190     
   4.38466673845783        7.27603195397708        5.32457167426837     
   2.70239093197621        7.18362364794130        2.89253502186169     
   2.61184371305672        4.92278589250304        4.30710953186847     
  0.328443580137179        6.68113517189832        4.38355882516600     
   5.87393968661392        3.09844499808372        6.87760808066720     
   6.09236870949615       0.958499874164854       0.464609112642442     
   4.40647279952718        3.20748574938824       0.895689393350687     
   2.88569301198899        3.11604963623535        6.51312093726148     
   2.78183289245473       0.866610632599138       0.540466157594685     
  0.349264956513670        2.55327411308521       0.479855194145513     
   6.56634772190374        6.77392858359388        6.91180426174254     
   6.74459381746144        4.87550715767533       0.730762794034232     
   4.53737272608715        6.61011520189616       0.759152646550063     
   1.95332775511522        6.52263184574083        6.76340309178616     
   2.05819642131592        4.92162383630702        1.07669030768866     
  0.434864687411685        7.47122831724190        1.16119270423083     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.388376860938     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.756834829597913E-003  -1.03166375925554      -0.313168501886980     
  0.542794613035309      -0.107090290586886       3.850815919450633E-002
  -1.43331549534582       0.611751812794688        1.21846762395091     
 -0.836310011480448       0.526714456688398      -0.960884326559196     
  0.702199679664715      -0.410126348971217      -0.152488125964148     
  0.672230738924386      -2.809385321364480E-002 -0.933324206662694     
 -0.643572592930777      -0.443248833346937      -0.829036698928852     
  0.100218496681636       0.252046446643369      -0.542422557330097     
 -0.240027808050767       0.874109220388103      -0.302139233655588     
 -0.928993425625884      -0.415223235842163       -2.96778639906928     
  0.274536922430597      -0.394271717702602       -1.14141093214560     
  0.341856382999625       0.502249580207859       0.735202464748941     
   1.06263117427208       -2.33711686736843      -0.331685114573772     
 -0.264397367865068      -0.316851120182166       0.276243877903380     
  0.479117140642715       0.614777544186987        1.77410636405276     
  0.951496229264019       -1.37551812296422       0.757201599190927     
 -0.343778379051035       0.525688051248738        1.69850802456586     
  0.439919399798068       -1.22588473818685       0.346761147469119     
  0.787307251343445        1.68109032681323       0.719779032971746     
 -0.546692520687120       0.303404459536603      -0.925785070066217     
 -0.976359279437579      -0.568656719263736       0.394624804711646     
 -0.545100836817248      -0.465060044335983      -0.258681708215499     
 -0.166022501037311       3.183615295136703E-002 -0.498725312385434     
  0.880251680042027       -1.01873964001052      -0.195167237629177     
 -0.299901601801486      -8.610055165271122E-002  0.113720256122502     
  0.168498974805564       0.444223353129886       0.300574108251257     
  0.589294362663843      -0.725616530964959       6.191144888625687E-002
 -0.219804129154071       0.284605468462744       0.717553227410794     
  0.565272158980357       0.118760269881919      -0.612950354725671     
 -0.123967008766146       0.746639129782739      -0.174754765055141     
 -0.297212300324273       0.272998746632965       0.708794460789834     
  0.409241673047591       0.982129270312258        3.58361304208848     
 -9.019804173312088E-002  0.648195219398314      -0.580075554211674     
  0.114258588191964       0.384283869148351      -0.588196922452593     
  0.687488149081379       0.147528786395022      -9.019113849409797E-002
 -1.019341534877612E-002   1.47996323589493       0.543974085859957     
  -1.24620397459792      -0.147165005351224       -1.15532259924122     
  0.320094720373698       9.211656865603797E-002  0.385994643876065     
 -0.215425652121235       0.304035740212917      -0.302956767083674     
 -0.696413390651813      -0.739789386672381      -0.547951298640148     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.1303187955648       -35.3966436495244       -19.1703883613411     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6981348237443       -7.57034108403332        22.7735204570041     
**************************************************
     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
--------------------------------------------------
  3.257799709779452E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01113008869068       0.170977428877787      -0.143560292241248     
  5.019270990008154E-002   8.05761342397734       0.122423258876687     
 -4.216269766788342E-002 -4.592243962329777E-002   8.11545508339357     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.31033206990795        1.00527173670724        2.58526007325732     
  0.262233854928609       0.852076331183845        3.01527463943176     
   4.62864615227014        5.06323211333306        2.57566219883947     
   4.38720191455793        1.02955552797533        6.83625184279982     
  0.462911763326473        4.82159998810993        3.06105977688995     
  0.184256784598069       0.730155942485342        7.10109767475585     
   4.45388321204436        5.15004038124538        6.84528767612281     
  0.432052816512750        4.72535722447720        7.19307038045241     
   6.28744326237127        2.98542113473756        4.82456091931680     
   2.43059391694541        2.81493245184075        4.89702095873204     
   6.31690435223107        7.07474833647113        4.88335235121310     
   2.35506274331231        6.88087213497765        4.80731974691686     
   6.31638200543144        3.06241648508147       0.617350335781042     
   2.40737265224806        2.92716853529658       0.828483136507799     
   6.41855934158097        7.04058612909062       0.702845176392774     
   2.34704520632526        7.05208064363448       0.804919328300529     
   6.65604506696216        2.89717740693051        2.50400048582228     
   6.68689133417783        1.07143564624311        4.93498569000332     
   4.21269111004475        2.10985209012210        4.47013330517891     
   2.05123574451400        2.41624834131531        2.98161466946978     
   1.96186481250351       0.970058938448056        5.18546264688049     
  0.469301496944335        3.42044616947879        5.21377103857297     
   6.14359150204812        7.12318606241740        2.79075791812436     
   5.69474263235204        5.04616374139383        4.74133982655201     
   4.39779469730253        7.27519603035817        5.31088175149965     
   2.68901215568524        7.14253191183933        2.91768232014921     
   2.61405203506468        4.93366629453048        4.34557144353659     
  0.340059566704763        6.69514330919638        4.37030491052429     
   5.90884322649868        3.11191717422789        6.93714463226415     
   6.09181551704788        1.00540906532147       0.453958531692461     
   4.42220457601695        3.18576097450550       0.856292109016240     
   2.90162981597206        3.12504182891598        6.57195488769539     
   2.75815322938141       0.884289626312973       0.574654614061211     
  0.360513507869801        2.54586106996562       0.454417659161267     
   6.56605283762336        6.76848603654319        6.93643957169916     
   6.73233944071386        4.90064507356871       0.738518870225906     
   4.50237256725745        6.63618203159680       0.762005190924487     
   1.96637967990616        6.47988920258879        6.76769199112290     
   2.07744959146247        4.93233830159708        1.14774925020337     
  0.448230454134852        7.46110351160835        1.15084536510233     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.580092815377     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.193642011134413E-002  -1.18116165547608      -0.436891613484860     
  0.399769032714651      -0.207739844700174       1.447517774400247E-003
  -1.35136181387964       0.468297615244733       0.956699725955780     
 -0.855871813208062       0.573938739707157      -0.942150789343659     
  0.666178692647239      -0.437551105087902      -0.196233373029733     
  0.723577202357896      -5.237877518167836E-002 -0.965483204427050     
 -0.635312550011388      -0.432557832362311      -0.775819781621641     
  3.662990965935054E-002  0.100059178188976      -0.512428731231036     
 -0.129130680141150       0.840671472403933      -0.195577129439911     
  -1.02675709300534      -5.729489945571992E-002  -2.65094738381927     
  0.253438821589470      -0.334481241616875      -0.703232001146944     
  0.331194584155482       0.301921989138733       0.495684658140795     
   1.23142352319081       -1.58030237248933        1.09287985766455     
 -0.358682749358242      -0.266859944447198       0.183068203778128     
  0.636668888722040       0.172728016247544        1.98667006749117     
  0.790557917212627       -1.28785243290324       0.960220693188390     
 -0.273594586266503       0.173640207693579        1.33984782459741     
  0.372113964299495      -0.959705193482983       0.264923527942360     
  0.571267603464220        1.73609124119382        1.04846846386266     
 -0.139840509931096       0.642436860858538      -0.621851502664785     
 -0.756753512046427      -0.921883286108375       0.564402069796432     
 -0.364952137090111      -0.311161003419824      -0.239630746769289     
 -0.256421072865341       3.549732973980374E-002 -0.584992419739180     
  0.949377020393853      -0.862380232542625      -0.221664373812093     
 -0.431581583324733       3.944878597661700E-002  0.212122871237026     
  0.316720996910357       0.754148998549684       0.244831508264948     
  0.546398009664219      -0.999007735907462       6.536158944332714E-002
 -0.306126159509055       0.258797657512604       0.816336456827250     
  0.374144969765724       7.552610397496212E-002  -1.89821078309417     
 -3.209471546375765E-002  0.427079396629448      -3.904687264585074E-002
 -0.489833369425025       0.415929378023143        1.03904080116891     
  0.248567921066344       0.713569896086028        2.58175098406636     
  5.949182530415562E-002  0.449222177495687      -0.684016749806985     
  8.190210271914601E-002  0.538070750843584      -0.372136118030807     
  0.618720761277348       0.274408749506001      -0.549347742546042     
 -7.695905947100862E-002   1.14475334558647       0.483438126429808     
  -1.18505088368805      -2.808588118418047E-002  -1.09755706765053     
  0.368634450971189       0.320418301037864       0.380933707043961     
 -0.224202123869360       6.181664508424304E-002 -0.503975917348032     
 -0.635343534407072      -0.613143900049780      -0.552037794001594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.2014794158203       -39.0697392939561       -22.9153134661244     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3686244982154       -7.98110633110309        21.2298453166268     
**************************************************
     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
--------------------------------------------------
  3.257799709779452E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89731713565684       0.208942025644864       0.119159176763550     
  5.048900139112979E-002   7.98789719207096      -2.022843507087233E-002
 -4.167341102010447E-002 -4.538952219190603E-002   8.02127743270954     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.25719104422615       0.886669584723853        2.79570413389610     
  0.454048563704024       0.733294062020418        3.05461882974907     
   4.48733370208005        4.94934304951374        3.00293137239190     
   4.26997837232509        1.03641562647791        6.74141415172011     
  0.680166581451017        4.69947815916345        3.05803727381614     
  0.305675729796838       0.613433427324683        6.86066690791673     
   4.34780323187884        4.84986014245974        6.72987522587997     
  0.375369689148263        4.75902269764502        7.12927553794913     
   6.30689297871103        2.98849533916360        4.94262975689221     
   2.29057678004748        2.85894988693118        4.98945978272189     
   6.34856119776686        6.96280652351511        4.94401689015009     
   2.39410400146943        6.85120224001255        5.03465655881695     
   6.35119363593501        3.02866605936530        1.16955882440354     
   2.45965823242541        2.89097692128041       0.907035450945323     
   6.38755038904719        6.93887733377003       0.931990013686295     
   2.46668242180849        6.80450627691476       0.975244653787365     
   6.96983520918552        2.73644238452439        2.79272327083146     
   6.68654992820343       0.769451041778889        5.00282963449294     
   4.27167905103461        2.59801959605840        4.71016563110368     
   2.14720109719682        2.54059487887251        2.96475082693856     
   2.27585319971824       0.835999280505977        5.25357353846831     
  0.428974514013775        3.13964846596758        5.13430825428942     
   5.99752230814940        6.94959660655457        2.89343090860423     
   6.11548770266698        4.91453224912082        4.77419219738865     
   4.39188092567975        7.02153228079645        5.30405522803572     
   2.55469038254443        7.13367576477387        2.79562039196701     
   2.64691794023444        4.98956110981462        4.67446485122452     
  0.429470627535957        6.60484058034577        4.55580978077223     
   5.78438284882324        3.03327515260558        7.26606581579352     
   6.18761757703678       0.995537997504431       0.707960486919236     
   4.52255343857381        2.98545667852538        1.59616182137448     
   2.69109716631597        3.20447341237241        6.88831995879653     
   2.71299475489323       0.962159860220368       0.543349798436750     
  0.304728422577910        2.66287862500093       0.480311498351412     
   6.89318281842992        6.84387515024517        7.05715322778345     
   6.71859157375187        4.82617426328176        1.19967608339742     
   4.54179799338655        6.63242329161120       0.460963473800835     
   1.97427105915228        6.56832610725407        7.10756817155309     
   2.24799931898755        4.87448402854344        1.18717347060276     
  0.253921862611244        7.03936547972224        1.22709328425120     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.077073644126     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.373672202418012       0.405447166667625      -0.226140672656224     
 -1.496667340706028E-003 -0.779747815427017      -0.946093690796536     
 -0.131844902534348       0.395014658968889      -0.685300777962009     
  0.636680441598647      -0.140229512697992        1.35089630832105     
  -1.27759016897928       0.257699192391451      -0.548264199160552     
 -3.197770341531743E-002  0.436820997175063        1.83144909168201     
  0.138064388751190       0.868712216570643       0.764659221010209     
  0.376642219411504      -0.864042601016637       0.168698349478364     
  0.482799621961675       -1.36132813912196       0.240180222556493     
   1.34720761160466      -8.992310976551052E-002 -0.715985310294421     
  0.356820554392952       -1.99514258238045      -0.209387233760788     
  6.651980359716558E-002  0.277544558479916      -0.372743618236710     
  0.806964390017328       -2.25234058413678       -4.18249811089143     
 -0.493051524034644      -0.284759743826570      -8.190025784777458E-002
 -0.631542105305902       0.518141259971215       0.400758056632424     
 -0.508257907031162       0.960442151096956       -2.07706454885610     
 -0.349106524691563       0.351132997105814        3.20991101883673     
 -0.559746009102044        2.44785052324022       0.525199215238002     
  0.429035705464702       0.101438745655328      -0.136690808526373     
 -0.348598053413019       0.172600278791531      -2.485567512930921E-002
 -0.990508745699807      -0.864936614596358      -1.214221745097975E-002
 -0.205246077481583      -9.919930743233477E-002  0.356432293635597     
 -0.880231214773122       0.424027366473687      -0.398106041116754     
 -0.384216729860380        1.25585263725749       0.252781929356153     
 -0.152022277137757       0.250912867907750      -9.355303510613823E-002
   1.04648410392932       0.278798233028335        1.00836567362910     
  0.311252464324712      -0.782607850194902      -0.258580067625636     
  0.612742481477407      -0.243323398384129       4.675815662938589E-002
 -5.623605005134304E-003  0.525752248573254       -1.39635627816287     
 -0.699554923618436      -0.451027035875738       0.503535924381693     
 -0.719083848989642       0.642353509181073       0.594356091594128     
 -0.205272185580769      -0.142897123885379       0.601482122476382     
 -3.922957267353210E-002 -0.391511873225242       0.532965630435441     
   1.00461925017680      -0.279182298138020      -0.774848003551000     
 -0.797364055557917      -0.351227675543280      -0.301894909625751     
 -0.299877144553243        2.04155144455342       0.309500180645401     
 -0.482066917380621      -0.278815326386149       0.393577772345907     
  0.199493770326083      -5.625914110427170E-002 -0.538949201870335     
 -1.543720199760737E-002 -0.956984338476809       0.410268657386513     
   1.97270003005514       7.952096954285004E-002  0.432251587673417     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.7637357735709        3.00563700759099        2.79565347410127     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -26.4533041767028       -4.49239917555345       -2.33096592711028     
**************************************************
     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
--------------------------------------------------
  3.258651441869786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89126954284923       0.179630315213837       0.135291763130513     
  5.050841482581162E-002   7.98339516995977      -2.949463295887775E-002
 -4.161988304926726E-002 -4.533122101230600E-002   8.01097439549864     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.26617747793208       0.876472866967456        2.81319973172993     
  0.472370053531752       0.694955498814656        3.04679144388602     
   4.46984177489317        4.92630135109067        3.03050995956590     
   4.26546348088516        1.02683074847954        6.74502466147282     
  0.682904796795659        4.68301523043910        3.05735074576904     
  0.308723579527760       0.605111486382645        6.85409526695094     
   4.33990445128727        4.81717318125832        6.71784485820696     
  0.378320717905382        4.75374891877964        7.10561558010827     
   6.30140860632356        2.95223951310295        4.96565401013049     
   2.34158303491576        2.86339218268065        4.96494904078808     
   6.35618111044442        6.94093146474936        4.96280068898893     
   2.38903934288953        6.86435264450809        4.99120704256986     
   6.34783104105161        2.96289187546038        1.17028174770063     
   2.45515830812527        2.88013936702789       0.897969590741803     
   6.38824163611816        6.91814679395909       0.968960928727307     
   2.48448042582637        6.82806243488789       0.932033019671689     
   6.93456666102056        2.76993337451910        2.83549194538810     
   6.66149737512638       0.794176743827992        5.09394270104541     
   4.28878653485985        2.60447811683275        4.71034840007524     
   2.20667204266819        2.55343050488836        3.04748475085922     
   2.30435075730421       0.737732826387014        5.27210418839592     
  0.441725257037425        3.15618021164403        5.19619388825452     
   5.94340736115997        6.86430426238350        2.89255810074317     
   6.10514134686396        4.86560124939005        4.81625082551582     
   4.37526417035647        7.00464405461042        5.31382917203441     
   2.56503358801332        7.07061817147702        2.77066064912561     
   2.68777734354449        4.92873654619471        4.64241971627254     
  0.436537848980713        6.61199300861141        4.60716632311440     
   5.75812391156905        3.06600493186997        7.32011105774649     
   6.19524579145874       0.992412332490289       0.758689061926195     
   4.53737148288745        2.94095813066873        1.59811686218771     
   2.71320749337172        3.18517216332111        6.87771548775458     
   2.69446438355268       0.933775745227514       0.592088757651016     
  0.289784901277761        2.60675508847830       0.422463675007640     
   6.88827729161314        6.81519913803625        7.07200843373518     
   6.75677310722577        4.76737550903778        1.24086887311936     
   4.53080215086328        6.54610440797537       0.514263507315481     
   1.92317736299001        6.62365747947966        7.11414230008429     
   2.24752217416200        4.80562336900340        1.20350975624610     
  0.280338468692175        7.02035469968490        1.24188838200227     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.380601492929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.334810457013747       0.328558258199010      -0.265836457498479     
 -0.316727000638265      -0.131897514452698      -0.855394744478315     
  5.322937963161602E-002  0.181799308120701       -1.12279797905807     
  0.677118235741718      -0.195216546271648        1.33771962125358     
  -1.32930412696407       0.228699288939255      -0.546010161144050     
  7.912070160001300E-002  0.531968159842371        1.77479526516709     
  0.322307787564878        1.17525334221976       0.862017255319809     
  0.156862260989679      -0.821841970256659       0.358878870156361     
  0.864751625332324       -1.20180991955784       0.163801764390923     
  0.473625135659443      -0.316767306230408       0.107241272351751     
 -0.110537848408426       -1.85930110989038      -3.645308515169927E-002
  0.591316148640826       -1.29206631863768      -9.198611785136410E-002
   1.00398452565790       -1.37970830166429       -3.53208596868178     
 -0.373194668429431      -0.501026389625745       0.131349966452092     
 -0.659731076175696      -7.116424616139840E-002  3.723919934845338E-002
 -0.623564056471840       0.139112150960031       -1.28609141630630     
  0.236807232727409      -0.383089868907860        2.99795553774890     
 -0.482150998857896        2.01334877541004      -4.980888701896811E-002
  0.559388467925481      -0.196829082140031       1.468901374703744E-002
 -0.834063932951101      -0.276902663813696      -0.765577960513500     
  -1.02834357930108       0.808600144155555      -0.248713520517065     
  2.753864041666332E-002 -0.282116347188066      -5.327020415051045E-002
 -0.425630084320033       0.910627132036812      -7.690721937470683E-002
 -0.284144057494568        1.36887801033763       0.266417402408355     
  4.384080731870759E-002  0.241656869026145      -0.137993104720381     
  0.920992539634705       0.535751694511093        1.14248600618003     
 -0.106195465295095       0.280256550482387       7.359785806700229E-002
  0.573194847725344      -0.163052846418519      -0.398954194386101     
 -4.518876649618185E-003  0.132753808562385       -1.75941019076421     
 -0.787213445219124      -0.746441988369192       0.523242006787570     
  -1.18387350548435       0.558938543710553       0.684878610931107     
 -0.302528326588274      -0.426734152056721       0.363575502644104     
  0.146446111447151      -0.150567555153466       0.464515343684891     
   1.27424940458866      -0.221225573223346      -0.342337929894963     
 -0.942647535165315      -0.357237767067136      -2.584093107629266E-002
 -0.193417275855674        1.97615048149903       0.143360398138939     
 -0.430801566952864       8.862370783487714E-003  0.225710706799080     
  0.475206946933356      -0.426134380168034      -0.846035398759543     
 -7.693264898550478E-002 -0.188477235104392       0.107627549812381     
   1.67069280876275       0.193108797500870       0.633241129847690     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.5080722593763        5.38922685660516        13.3409262094808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.4102562325505       -1.11462207235863       -2.74750920947348     
**************************************************
     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
--------------------------------------------------
  3.258651441869786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88991926065893       0.155889758847625       0.145837685697400     
  5.052821550727742E-002   7.98108924149974      -3.615118897207500E-002
 -4.157386088762922E-002 -4.528109495168514E-002   8.00211607270983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.27488952378113       0.868665837978537        2.82440545073324     
  0.487763589025748       0.665409076319275        3.03968685056549     
   4.45775243422603        4.90887099091103        3.04693899980170     
   4.26542883771318        1.02019318020840        6.74918098628578     
  0.682992489241896        4.67338337191527        3.05475234099501     
  0.311679170656847       0.601000312347026        6.85263652077151     
   4.33664388938601        4.79679376720199        6.70975286106522     
  0.382654495118100        4.74879060316207        7.08796824093980     
   6.30511750509369        2.91817113067991        4.98138329300327     
   2.38030350902575        2.86419512829223        4.94571367883577     
   6.36247108493523        6.91500348148492        4.97366950349550     
   2.38796986176404        6.86791344892062        4.95936380832586     
   6.35370063294590        2.90626563241338        1.14887494304840     
   2.45312776269126        2.86997760206625       0.891708316640703     
   6.38640488812048        6.90186006197617       0.997675464407744     
   2.49556638723679        6.84619621475981       0.891844631481286     
   6.91413641980947        2.78511607175676        2.90717079562538     
   6.63830246543247       0.852157903794260        5.15302755677076     
   4.31666634559960        2.60762667643777        4.71387014411122     
   2.23375842648751        2.56067645553298        3.09728157970201     
   2.30742082714143       0.681000609430209        5.28033481122950     
  0.446003789462910        3.16317544561061        5.24026586511037     
   5.89424038322831        6.81482223733470        2.89254495831931     
   6.09577554958280        4.84790213170409        4.85377526245734     
   4.37109782268427        6.99658214926975        5.31844677945490     
   2.58779967915771        7.03150673864595        2.76968503725275     
   2.71752013278940        4.88549567557857        4.61350245756061     
  0.448147676190763        6.61010830367708        4.63509943831588     
   5.74112897805496        3.08752794818231        7.33690592911501     
   6.19255589564233       0.988201480398587       0.804646295769904     
   4.54849506541342        2.91412778728477        1.60804858613691     
   2.72913097754758        3.16074084480709        6.87461837470479     
   2.67963371482222       0.913280799085684       0.636058451303838     
  0.291634006336152        2.56933123951881       0.381523803961718     
   6.86888953271007        6.78784608809146        7.07980574892218     
   6.78157688483786        4.74837985187771        1.27108079280455     
   4.52525577704677        6.48165805671163       0.554583607390573     
   1.89632442006871        6.65146218732966        7.10191251407642     
   2.24610673370236        4.74329726474491        1.21693901185027     
  0.325356517481942        7.00743214406194        1.26292656877659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.582137469930     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.335957706711677       0.227468527968811      -0.279514992621831     
 -0.431155994510878       0.223943118764594      -0.752883828034279     
  0.255355794505646       3.476071004291442E-002  -1.54568291547459     
  0.645404145724660      -0.277866401745752        1.26517247304794     
  -1.38050751946295       0.172237292860895      -0.601172494691013     
  9.740119132055056E-002  0.513383610985732        1.61717732214469     
  0.359244058657713        1.46293960285491       0.933469301861452     
 -4.099133702411904E-002 -0.690085344632241       0.543005653137016     
   1.10387733347486      -0.637033721464760       6.938704267931858E-002
 -0.111595071506471      -0.382465710087637       0.902438417091551     
 -0.315779505948107       -1.19339357964568       9.554060892241638E-002
  0.963554214840696       -2.31773694755494      -2.985998085130437E-002
   1.20631665795639      -0.366696181667109       -1.81739668229906     
 -0.248227302052199      -0.783492135444891       0.249691622356934     
 -0.394878834225760      -0.530908177144423      -0.194815587178534     
 -0.611235213483997      -0.325939475148197      -0.209860047394272     
  0.268754664201738      -0.639999943051266        1.58557405445258     
 -0.435513744673463        1.12421916060461      -0.289721258046862     
  0.606366881671340      -0.359661040184209       0.119058505546193     
  -1.00843237071292      -0.583648043647800       -1.46718748008213     
 -0.946969234727794        1.96699748092012      -0.270088326372175     
  5.710321639787514E-002 -0.362339669873357      -0.306873453181423     
 -5.998959707747913E-003   1.25575374932642       0.193396527488506     
 -0.145316967724820       0.730367676408997       0.282405031092266     
  4.621877421903423E-002  0.245399622790950      -0.114239643445491     
  0.792156459607070       0.632109858037167       0.823951728149937     
 -0.430612588126638       0.841459416083435       0.408085328397401     
  0.366891995800833      -2.493421518638238E-002 -0.621979491480423     
  0.129349031510787      -0.199493571524788       -1.79832541076388     
 -0.771667032313807      -0.947087543988700       0.432764054613060     
  -1.26972514241395       0.477027741647621       0.582984094171515     
 -0.315619120064437      -0.555025549649262       0.206303328567844     
  0.297799341473042       6.514227751873714E-002  0.318024369043932     
   1.20486835047811      -0.107776034483180      -1.552732891470493E-002
 -0.865195030302001      -0.252274878913851       0.125009252618802     
 -9.502831135075179E-002   1.39865864130119      -3.548256089439254E-002
 -0.448575725081244       0.205093346485515       3.900119584145505E-002
  0.628948039529081      -0.658085978752262      -0.967736247881296     
 -0.136407212560222       0.404725892296312      -7.310203977718183E-002
   1.01852021963330       0.237743520158644       0.570653498375268     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.3255526000208        9.35184781575455        17.6925502017378     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.4427737867371        1.87273135068969       -5.49309735537552     
**************************************************
     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
--------------------------------------------------
  3.258651441869786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02237099608966       0.197368711439546       0.110553371334478     
  4.984365848512373E-002   8.01427956503404       0.137098210823022     
 -4.155361031688360E-002 -4.525903859341703E-002   7.99821825302063     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85781638578926       0.795407512240246        3.62394548336563     
   1.90839988507509       0.777252830517115        3.49939463421732     
   5.37606542841352        4.70188049637247        3.31943633296691     
   5.78567123254169       0.910542036902031        7.48313483444572     
   1.39773083955337        4.86884082297006        3.28118726093564     
   1.69736205334876       0.611403503454814        7.67935647886609     
   5.43082660062300        4.80829907464532        7.30512593768195     
   1.52140333083687        4.79556400710113        7.28400968959359     
   7.62855214441820        2.93217618076738        5.52449901800343     
   3.62169360839705        2.56855661265757        5.34546860887610     
   7.62396484212769        6.94412834717880        5.59100308714115     
   3.66257003788383        6.71479650456652        5.50176070242953     
   7.55408134091111        3.09463644473093        1.42709054817251     
   3.63279398775241        2.81581027527295        1.45536206429616     
   7.55690359074933        6.91527712879536        1.53505551960903     
   3.67202188948726        6.95228638475019        1.47761068086947     
   7.37122085614829        3.40026759850234        3.48284529958161     
 -4.906800069037132E-003  0.835240547274292        4.89750291843036     
   5.81503063643637        2.32980247013853        5.60503328215604     
   4.08480329789696        2.30515835788426        3.46256515645766     
   3.22094792443204       0.578351232684645        5.56473129822264     
   1.46838524589682        3.06132709944838        5.03057902736205     
   7.32996290471159        6.65881200079493        3.66659450959531     
   7.45564721144135        4.69841585305714        6.03034023175983     
   5.58777202417297        7.20702628642044        5.78464760600475     
   4.13896182457502        6.80794681602412        3.70361033284964     
   4.39138823650698        4.75213441783111        5.38218516424811     
   1.65754380147500        6.42498112830254        5.15886430691862     
   7.95221725245281        2.48555413395964        7.57835089042396     
   7.40706180683832       0.785533821348947        1.63796579538970     
   5.58129798826247        3.14865775875245       0.936972370499887     
   3.33582842737449        2.98296207500317        7.34350199402124     
   3.96594531456767       0.998319758026715        1.17838095701675     
   1.64494265134949        2.27035280720092        1.72030711923043     
   7.91823015929267        7.30531967449762        7.59032636547353     
  6.106011278245092E-002   4.92863408561631        1.14431857841763     
   5.76853768052001        6.64857002324794       0.956369425281064     
   3.10709707097593        6.52792447172052        7.50030783933729     
   3.29667781601080        4.65192905725352        1.77871603138104     
   1.70976335284363        7.09959545223903        1.91602779504119     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.682633585071     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.673218622112881      -0.623034093660956      -0.209046358969529     
  -1.16189717514530      -0.224350699799857       0.220242449373070     
  0.600787501663604       0.733481505899385       8.900140233384016E-002
  0.154566499538709      -0.399348982899615       0.827442009398845     
 -0.381807159907823      -0.323220857838151       0.403696362390040     
 -0.462559392420977        1.21759955782414      -0.314912838828422     
  0.586082048750689       0.181482338684224       0.989242528607536     
  4.907691725036092E-002 -0.993185798056779      -0.415989885652868     
   1.48926811522505       -1.66422609804589      -0.793191539942908     
  0.216732367565668        1.12236238258147        1.60987826032211     
  0.262512780619369      -0.140688241244660      -7.492770995048104E-002
 -3.523885354686007E-002 -0.193986157409026       0.543083479811917     
   1.20853178335002       -1.67010920072717       0.365214572353174     
 -0.699373240231416      -0.469525285108457      -0.765964568889950     
   1.28422596355192        1.20868492304866       0.482903430984362     
  0.876239788160197       -1.12277289020805       0.491609603349282     
 -0.621848465533884       0.136202086912147       -2.07238099206854     
 -0.621618872236317      -7.840736828536486E-002  0.189934548430557     
  -1.66558531303497       0.231346346879070       0.302295243923220     
 -0.826068489003595        1.16457389426565        1.10125393389265     
 -9.721113720279780E-002   1.94976146326917       0.353944811836703     
   2.15207974988899       0.458330154810439      -8.363139008911800E-003
 -9.881168827851190E-002 -0.671759204877779       9.768685313573344E-002
 -0.357781738470200        1.47526164478300       0.366524219425112     
   1.82800151569780       0.367990068928625        1.02216039936799     
 -0.474017535809755       0.717048452509576       -1.79180358723607     
  -1.99481867563281      -0.652570230760518       -1.07149636465293     
 -0.703650671860078      -0.740496902091846      -1.758003806806601E-002
 -0.414849517029741       0.448539017914881       0.592795402356600     
  -1.11731166376224       7.026118582890700E-002  0.378227175440489     
   1.07953682969997       0.264527840775121        1.03234297849733     
 -0.215148928735123      -4.287968181080021E-002  -1.54841566282916     
  2.984738023885243E-002  -1.65582609525690      -0.459580305732770     
 -0.257585366902406        1.03696831139118      -0.330876758959117     
  0.348276985571693      -0.272478186281262       -1.83467322239419     
 -4.477602946157747E-003 -0.919466989569572       0.115788136277043     
  -1.99084975727710      -0.197056397792865       0.677133266850751     
  0.900791283013406      -0.205377096527049      -0.602934994285747     
  0.378660158992556       0.533802102522097       0.304977657728974     
  8.237954529210861E-002 -6.001492614570805E-002 -0.243140472394130     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.7087292276473        1.67509785460065       -18.7738964421795     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.2573962075765       -25.0597832223174        18.6421974847935     
**************************************************
     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
--------------------------------------------------
  3.258651441869786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04350397976432       0.187869160380880       0.108643436439551     
  4.985013490477130E-002   8.02356637548830       0.147196008681058     
 -4.157360050467094E-002 -4.528081135091680E-002   8.00206595442681     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86157614495346       0.790425791626451        3.62776858182515     
   1.92809247327572       0.767565293719783        3.51083410754571     
   5.38213230169200        4.68361142233379        3.30981149371532     
   5.80476378680627       0.910202522157273        7.49166623167631     
   1.39993788829441        4.86951962176286        3.29038789799198     
   1.71196572436297       0.599921687065976        7.69015392318268     
   5.44733129128746        4.80951730787201        7.31668081782807     
   1.53678891945087        4.81054286328709        7.28822014384498     
   7.66950012943304        2.91188252889501        5.52816266679046     
   3.64894740660111        2.55927792313725        5.37200381806178     
   7.67392608807943        6.96153918928151        5.60206181234237     
   3.70156525023126        6.73484655937081        5.53471485240536     
   7.58666742826794        3.10175422492944        1.43026915862561     
   3.60423524301166        2.79352821800968        1.45826459671463     
   7.59318798608202        6.93060951020794        1.54160238581000     
   3.70249948460983        6.95404844632762        1.49186979028524     
   7.35209151898271        3.39215780841079        3.43292887058023     
  1.694149633681847E-003  0.821764924636037        4.91402968752810     
   5.79130138057804        2.33080054630266        5.62677157470224     
   4.08714703740500        2.37074779132470        3.44459211664625     
   3.22553573628765       0.578098116188888        5.58328826299908     
   1.44703181947384        3.05951948192033        5.02229202638495     
   7.32165421589810        6.70756126355762        3.64174919630659     
   7.43141274286839        4.72334433921411        6.02147417663253     
   5.62237058780626        7.20354406685532        5.77317243615454     
   4.17307949298133        6.81103824235857        3.66874914287762     
   4.42903013166443        4.72540680135880        5.37656495478640     
   1.67760935381975        6.45302050801350        5.12689156226630     
   7.96267830779777        2.51926790707090        7.54909458722232     
   7.44040108487122       0.781547995964980        1.62865516567122     
   5.63845208282899        3.17092649331186       0.940735617844899     
   3.29362431650869        3.01813661365008        7.36659990129140     
   3.90774486333478       0.991681852841990        1.21782276862341     
   1.66032182493170        2.30067732487926        1.74092827020831     
   7.98249143916286        7.34655736632306        7.53278150121236     
  3.546642888544624E-002   4.96417545899911        1.12605882052769     
   5.80889575048646        6.66874479203764       0.948254817345036     
   3.15326376892182        6.49414747881929        7.48875922209656     
   3.32507408255692        4.64197180995232        1.79636115166108     
   1.75412660765444        7.08027265035248        1.93119547634744     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.892613246280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.702982986303871      -0.584810358979994      -0.246402601139112     
  -1.18815243435525      -0.209710799705930       0.128065499490447     
  0.555102318880838       0.836950047793754       7.919407286008671E-002
  0.337092605008011      -0.383552629674585       0.825038974034506     
 -0.357623323697508      -0.278365588956124       0.207528918137603     
 -0.626443335326362        1.44141119210365      -0.320047105906407     
  0.660535144144872       0.203992044117178       0.897606407378907     
 -0.290456304466868       -1.10816496524737      -0.401550154635176     
  0.553261708309435       -1.01093484471206      -0.631480087159465     
  0.266971907099638        1.47094917174748        1.22431966535153     
  1.947097361055293E-002 -0.208318350008001      -0.552540880621173     
  2.668429887363642E-002 -0.632854996528841      -0.406567948199018     
   1.02115349615804       -1.58341818831435       0.119304967158684     
 -0.255581765089953       0.402935005182498      -0.659110219722670     
   1.11117601098422        1.16444285069240       0.440537503390227     
  0.909865947884998       -1.26844247079625       0.519363052757048     
 -0.253040322769317      -3.948470878589507E-002  -1.62762261013584     
 -0.657291303030512       0.187630342801416       2.282553367872504E-002
  -1.11348377341634       5.824361553364522E-002  0.192142769957153     
 -0.672046356184874       0.644853360546136        1.49542226596205     
 -4.460367065087539E-002   2.09757161867875       0.331631412346033     
   2.26985713888132       0.535836044249921      -6.398509975200856E-002
  0.219623443805217      -0.778378366118588       0.412119048654478     
  0.143470058685091       0.894851580731765       8.321578383747498E-002
   1.52114612427974       0.565022953320624        1.17263136448812     
 -0.643521165328590       0.883255193677215       -1.03915048103732     
  -2.19803353327269      -0.498248872446421      -0.881299015801432     
 -0.458743309042300      -0.809237838776985       0.105491522349009     
 -0.118996339857530       0.108883512456422       0.967283508082940     
  -1.01213292519404       0.206430727327020       0.228165822410209     
  0.535121178030919      -0.142624325486800       0.995459029765117     
  2.374733042265333E-002 -0.316938136441963       -1.47667452421183     
  0.401405123981454       -1.87788243556671      -0.749872303059180     
 -0.663729428683958       0.870324541022156      -0.320070738553810     
  0.172536230585677      -0.427102745292430       -1.16225843536908     
  0.329664527101697       -1.13396442026243       0.116720087845707     
  -2.11235170364554      -2.579099143672404E-002  0.501341912196874     
  0.837516015568520       0.116764727869613      -0.338035917541174     
  0.182781152603633       0.545710220188106       0.194683896908006     
 -0.128451488188643       7.752838830208350E-002 -0.377075910106840     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1380436913494       -2.69759147727266       -30.1932442856851     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.5756520996686       -25.7458985735122        19.4170987698380     
**************************************************
     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
--------------------------------------------------
  3.258651441869786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25548385753105      -4.434215780666776E-002  0.241495661588266     
  5.045843517834110E-002   8.05209762523276       6.417978774899277E-002
 -4.141463802557153E-002 -4.510767383197870E-002   7.97146893547937     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96022999148803       0.682329948716272        3.65041075372550     
   2.12166219971514       0.613831565089571        3.57596397987761     
   5.59258116675235        4.45046575056690        3.22473935211689     
   6.09110780552518       0.719343590244518        7.70248730558092     
   1.38704493825727        4.70749216175222        3.28954273860401     
   1.94020623190424       0.693488609720447        7.63044721721444     
   5.75593247248098        4.77775160724568        7.41489218960990     
   1.58875810927717        4.80009336296620        7.10483379067400     
   7.96727919209172        2.74304133645478        5.47024741213578     
   3.63594144715678        2.85679417361828        5.55811307771804     
   7.99957735465419        6.79714108728340        5.43124983282298     
   3.96153340621615        6.80489905777144        5.48595093136997     
   7.85860926683998        2.75197534671831        1.56261960909378     
   3.69459014025760        2.73957387951454        1.49955415234923     
   8.04154294259119        6.75499260522981        1.60757038391338     
   3.77519523534443        6.81222485895723        1.43782545335859     
   7.42407564042513        3.12541125220909        3.60848971236138     
  1.414704093171967E-002  0.789819870362106        4.66227553769769     
   5.66055428136126        2.68374276879019        5.87920469300310     
   4.23383776415447        2.19393501632482        3.20401158945197     
   3.35752985436638       0.806645054562708        5.70010247428906     
   1.67883905714643        3.23454831039633        5.16139962393543     
   7.69461795584849        6.27651259724471        3.35354028290219     
   7.91877579715095        4.68020416543335        5.86177346566274     
   6.10280779261038        7.08975565856178        5.62415708442830     
   4.07910978937546        7.07928242826376        3.55668857613687     
   4.19877343546908        4.84847801946092        5.32444170990831     
   1.65041566083575        6.60475853830173        5.06348429420669     
  0.108007388589895        2.32807667221073        7.02052922530250     
   7.47177061348753       0.745608175763567        1.72524834726053     
   5.96180199684691        3.16266893895581        1.07269569291594     
   3.33843319927563        3.11843065307400        7.62437189235985     
   4.16608505083497       0.742965701180463       0.871005213037073     
   1.68093945076797        2.33873488122496        1.85075124915203     
  9.797885274977373E-002   6.95794349463392        7.46059967034053     
  0.160579318474311        4.55080340868022        1.16414012961716     
   6.08599633062587        6.33175118423046        1.38652223057504     
   3.59713811738014        6.30689422725161        7.27496743221503     
   3.55153620654380        4.58141368808627        2.07323616710663     
   1.75421884744694        7.14952563038137        1.76732888702481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.748969714085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.836515419235831      -0.616166254299779       1.107290201258870E-002
 -0.952611317612695       0.334433386053561      -0.209622729311664     
  0.622316290632774        2.09921009447010        1.06135560480364     
  0.498358831218586       0.254705841471463       -1.00097684221942     
 -1.145941575270296E-002  0.650724437951623      -0.290294179004563     
  -1.13748706471458       0.278355243474085      -0.318022000233303     
  0.144797838723608      -7.855223010460960E-002  -1.00924092053292     
 -0.405743457027558       0.172543623233766       0.242555445111721     
 -0.764203161287130      -0.822846522612782       7.559843594778215E-002
   1.40816060457123       6.007835667100446E-003  0.515911882762765     
  0.381445669296504      -5.256413576215396E-002  0.231455357945685     
 -0.454846778528991      -0.483536722348949      -0.573120394847012     
   1.31053457299996       -1.19727448142176      -1.188372099490109E-002
 -0.107514459886865      -0.286031930363600       -1.25709959849834     
 -0.473158340144385      -0.468989297524187      -0.117660157663853     
  0.963630193061877       -1.12315257925874       0.553777899736497     
  0.629993937472479      -0.729317782575188       0.448948451943997     
 -0.974605489867199       0.307560946943030       0.295360171091159     
 -0.656992671819987      -0.863221351187670      -4.640807702276480E-002
 -0.131725369844173       0.332201523631540        1.50855612206964     
  0.394048570203116       0.579465478910527       1.317840835889284E-002
   2.85336070567976      -0.406259196851133      -0.586984141741411     
  0.146183928815710      -5.128860686799916E-002   1.50735522068735     
 -0.881365166350955       0.563484681749213       0.406892705827604     
 -0.132345351012025       0.608569986784600       0.834180869043661     
  0.421990058783417       0.514111504174644      -4.462397864353973E-002
 -0.326622926473888       -1.56267600122998      -0.489695768135615     
 -0.207421438515882      -0.503257648440291      -0.149383040291604     
 -0.477738451413459      -0.418652099252018        1.13594379459538     
 -0.466163019196718        1.07740838669854      -0.234033170812052     
 -3.395690790609580E-002 -0.515368507635816       8.935231908190121E-002
 -0.192286840692437      -9.319404956422675E-002 -0.932770802175173     
 -0.751653801350344       0.327346402776532       0.408805911845269     
 -0.154514279731124      -0.276473035719456      -0.337819502678597     
  6.977508542629607E-002  0.496376483676404      -0.316180978062228     
  0.408211491560006       0.661295825554047      -0.793539995145093     
  -1.09548447941575       0.173412320452160       -1.15879936605285     
 -4.934504758791279E-002  0.679021738518273        1.63935706033389     
 -0.379344142366807       0.588191486197498      -0.576164826643603     
  0.129176986069301      -0.146858516340144      -0.513499358021951     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.8704413934241       -59.2581736483185       -3.92983836040115     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.31599131431561       0.632327240208324       -1.13100751825037     
**************************************************
     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
--------------------------------------------------
  3.301232304045071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25907470551170      -5.347604761734977E-002  0.258851958789376     
  5.041815968407921E-002   8.04122927541805       5.869921206528478E-002
 -4.135671489066358E-002 -4.504458556171277E-002   7.96031991927185     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96769688541248       0.684691311330142        3.65495343515171     
   2.12817931684467       0.613238346850336        3.57488906150430     
   5.61737225368967        4.44197876308046        3.23586437163625     
   6.09516481802306       0.710284705000280        7.70279999307304     
   1.38277388031437        4.68598347892060        3.28494269962100     
   1.95337336762327       0.712102230402132        7.60571958349606     
   5.77690685859599        4.77700249345958        7.41171383016487     
   1.58383133121641        4.79042779706650        7.09255589039461     
   7.95908270115099        2.72748282193760        5.48704071335921     
   3.64246075908595        2.85031945549229        5.54069120091173     
   7.99576652756571        6.76875336291747        5.44366799622605     
   3.94100485482216        6.81261457362077        5.48857864807529     
   7.87706190456031        2.74577309485502        1.59962336256501     
   3.72443720395407        2.72198472189543        1.49601895596376     
   8.04070293006614        6.69189354653472        1.61767780207602     
   3.76440312322762        6.84047600237386        1.43736614794666     
   7.44879067721429        3.12857865339197        3.61624475701115     
 -1.593093895089213E-002  0.823260680490419        4.68126434869906     
   5.65967086503166        2.69176120688954        5.89192615911347     
   4.30440643018301        2.17604923759163        3.22172092419296     
   3.37998083120389       0.752707945783947        5.67687156114615     
   1.69594473445793        3.26633935890106        5.14407603026296     
   7.71103966394744        6.22956937714631        3.39159065005305     
   7.92827604813526        4.61864806115091        5.88621224313514     
   6.06281466174244        7.03651949541013        5.58449564152421     
   4.06436394674697        7.02002683117992        3.53280478597179     
   4.25208567436309        4.85207818942537        5.28703472011742     
   1.65553904214647        6.58848428285397        5.08264340930670     
  9.837157365704170E-002   2.27714428086737        6.97096969393882     
   7.46782143396111       0.739633246712926        1.74885667606718     
   5.96626221887484        3.13375602741070        1.10291626771194     
   3.33128654828044        3.15236677150004        7.62624599054402     
   4.21004646654166       0.739340188035944       0.864089844656272     
   1.68446693653657        2.28280663522325        1.84709980900196     
  7.865171892171174E-002   6.97147430421455        7.43202496832255     
  0.213648488905308        4.51131792418259        1.17084144625295     
   6.07104508275182        6.28008449136375        1.40607519737249     
   3.57019207763083        6.33575494571829        7.22310134558843     
   3.53138287520227        4.53718678462154        2.10360970375495     
   1.72180207125099        7.13308293392454        1.78040672104949     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.400568299068     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.979948404137683      -0.897421665077103       7.525580614731008E-002
  -1.13973974016894       0.149311051739382      -0.155317587916887     
  0.274517481250278        2.26230544763730        1.02528321115857     
  0.980699632013234       0.321181053451598       -1.09793862850572     
  0.268477658051019       0.854547366048574      -0.219694565865503     
  -1.34677806500763       0.106576222469849      -0.248887510147625     
 -9.435416578491579E-002 -0.228646874303155       -1.07635406928967     
 -0.195837949569139       0.308694472536074       0.231266173252265     
 -0.557231441672644      -0.933478744481982      -0.325489783461198     
   1.64383854345075       0.348551120109266       0.460015854292558     
  0.237299011862784       6.511041357996433E-002  0.173995733219919     
 -0.135217241952377      -0.847242052294358       -1.49585750734791     
  0.984781657058656       -1.97667068494492      -9.346317099467825E-002
 -6.859938762388623E-002 -6.312537957198822E-002 -0.815968613315304     
 -0.503808973518047      -1.094430546826871E-002  2.401894225651990E-002
  0.882630528374539       -1.51434119261873       0.622461051914512     
  0.645811068266568      -0.783551394801622       0.484367580632897     
 -0.717521350323573       0.118893392442248       5.415318814881526E-002
 -0.642574453827921      -0.964849291533996      -4.464951965478210E-002
 -0.719752121676648       0.477418713546673        1.09165151307172     
  0.264790629492877       0.985687814662173       0.144754970279300     
   2.71217598798859      -0.875455820753296      -0.357089199749809     
  0.103650585790586       2.376700388978372E-002   1.21972932975010     
  -1.02117647917708       0.848960778423404       0.528041046918496     
  0.491120738805039       0.627383826390265        1.00654572079450     
  0.294178116877940       0.854443971328731      -3.942907422260034E-002
 -0.557812472389247       -1.48352432134219      -0.109485913772788     
 -0.549856670488234      -0.406893764596896      -0.243591792415570     
 -0.304787441323842      -0.311355007509731        1.68436383569249     
 -0.468538286140385        1.03321139422840      -0.273735219100951     
  5.145892629940357E-002 -0.279006342274692      -0.184504516954280     
 -0.104208730724475      -0.366621698661184      -0.907282203788964     
  -1.14928362784396       0.510702278021510       0.504810177123385     
  4.338343942077407E-002 -0.181580151543642      -0.392590453897921     
 -4.869017949438842E-002  0.258696900290469      -0.259043773733436     
  0.262046729206133        1.10107582139538       -1.00976423897583     
 -0.795290854555030       0.195057037033222       -1.16517000635581     
 -0.145462734436680       0.396367066217751        2.53390979372950     
 -0.225093212708537       0.422443596009789      -0.682750168296658     
  0.354927138185846      -0.135454504670004      -0.666725637368784     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.5641623463461       -47.3250001067552        3.12974126562759     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.67396879413597       -1.74110640335343       -3.70658455230961     
**************************************************
     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
--------------------------------------------------
  3.301232304045071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26161613938779      -6.225653512099324E-002  0.277900796939117     
  5.037350710955214E-002   8.02999496069240       5.361957557257366E-002
 -4.129696992797018E-002 -4.497951300721209E-002   7.94882023855803     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97499856999087       0.685409017052278        3.66056384076549     
   2.13265732945675       0.612670130205221        3.57455141941806     
   5.64299274293206        4.43784804171581        3.24927054622303     
   6.10130904223588       0.703142907519751        7.70254369908195     
   1.37978527463628        4.66454931982295        3.28059392955545     
   1.96372947067669       0.730510755632070        7.57969243020183     
   5.79535897336129        4.77662644972616        7.40787773985629     
   1.57865502282074        4.78071714762649        7.08046874350703     
   7.94764036298382        2.70801614972800        5.50604901562713     
   3.65614352578819        2.84472355308354        5.52548435523512     
   7.99187460021450        6.74012132088877        5.45849490822237     
   3.91978597334473        6.81626042493632        5.48471641483320     
   7.89878397578424        2.73118569391586        1.63783714216395     
   3.75288640994285        2.70213283688980        1.48919440359124     
   8.03560733080067        6.62866721813974        1.62744038761909     
   3.75590508578232        6.86135844308926        1.43863105729589     
   7.48112892412944        3.12017888776231        3.63069604956810     
   8.20773327308078       0.790760686463468        4.97545968279891     
   5.66069234398868        2.68377602721783        5.90252532910148     
   4.36648293945731        2.16291349963704        3.25476873620569     
   3.40903729178493       0.696664335404111        5.65277811001078     
   1.74233647781933        3.28506651716033        5.11687267610967     
   7.72806630071906        6.18814634950548        3.44842906059550     
   7.92219464891345        4.57335005560801        5.91544185042241     
   6.02301128388640        6.99438394044530        5.56278114960727     
   4.05452769491796        6.97410154149523        3.51315483656946     
   4.29879590131366        4.84697172177024        5.24906090171826     
   1.65635342034811        6.56583793465610        5.10133473501100     
  8.598759229787231E-002   2.21572773634994        6.94444418007845     
   7.45646328061118       0.745486256456044        1.76831804769049     
   5.97347645859867        3.09837710680401        1.13311828704934     
   3.32173915194348        3.18081269904236        7.62290137772993     
   4.23743881179682       0.744241729826003       0.867777581672704     
   1.68621849137851        2.21972165672060        1.83408429504958     
  5.847468536093439E-002   6.99069799881695        7.40081255944357     
  0.274356373488359        4.49705366246403        1.16261653073828     
   6.04931583417699        6.23495374407221        1.40963187087985     
   3.54323096317080        6.37479068815288        7.20959468999881     
   3.50927886384005        4.50224723621350        2.12446649608345     
   1.68895974259788        7.11299456810020        1.78523171957092     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.248003834415     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.23324623498735       -1.11608612193986       0.164722211189858     
  -1.38049850919024       6.896464456830689E-002 -0.182400738177605     
  5.166056385902601E-002   2.20788799517483       0.865917807491323     
   1.40593886668332       0.390250598143298       -1.17674644242309     
  0.491609253251570        1.00087308879731      -0.183788740985893     
  -1.57818443946849      -6.335151629686236E-002 -0.121915246423361     
 -0.238331962385067      -0.428170965394692       -1.10214102888225     
 -7.141742042698680E-002  0.419280875564633       0.210278573982807     
 -0.399145809680972       -1.06503521129896      -0.532939090141384     
   1.84186435369898       0.528323499053948       0.420538748255786     
  7.124769758219945E-002  0.138272131589456       0.173927782592801     
  0.226845055137423       -1.39094603884270       -1.88396843933405     
  0.768892556801647       -2.24160712861769      -0.291863513721457     
 -1.066040150084174E-002  0.185726555658850      -0.271068597725437     
 -0.463761462807270       0.376216497346849       0.205129797824505     
  0.751184195466006       -1.77935432231758       0.642499489917166     
  0.532734993595016      -0.676764577475737       0.406119091338025     
 -0.424702739060206      -0.167826733830031      -0.216202184539967     
 -0.792137111604905      -0.946738727693929      -1.745350262250018E-002
  -1.34300479721905       0.756922899708873       0.695637189459683     
  0.113339441932986        1.45512925097307       0.246862843188623     
   2.47794336746179       -1.20600362165641      -3.574027558850318E-003
 -2.231502680795296E-002  0.112887897341997       0.698572503246718     
 -0.983470503490793       0.999527885376655       0.652742740160442     
  0.837735062703838       0.601169249590478        1.11893795577054     
  0.145386532595216        1.02966092164063      -0.127588054859833     
 -0.788193920340626       -1.18980353867624       0.356772467407178     
 -0.616624424418875      -0.279049418673015      -0.326925549374400     
 -0.113327429626008      -8.214963996022373E-002   1.94217101513073     
 -0.436897357293817       0.960335087617898      -0.241131148198801     
  0.122296556564968       2.452090854373340E-002 -0.393710804950870     
  4.181074335678978E-002 -0.603794505982697       -1.04208766160805     
  -1.43265686298535       0.599567708521398       0.614481078359795     
  0.168989657532008      -4.695439413641181E-002 -0.398299176770721     
 -0.174155435913685       2.686610214769005E-002 -0.193751784057116     
 -3.676978431301118E-002  0.933974815749345       -1.04999926542827     
 -0.466350662018766       0.242080829659230       -1.01268299696059     
 -0.156585068456714       0.131476551433382        2.79361724853522     
  2.826928623611742E-002  0.185626287676240      -0.742848437563870     
  0.605790283046289      -9.568763977251200E-002 -0.689727154930157     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -55.0887249470607       -35.3131701695516        5.23263903768473     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.18525357041563       -3.64620478696848       -6.25399576701864     
**************************************************
     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
--------------------------------------------------
  3.301232304045071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26204497739214      -6.919647475722478E-002  0.295569290758155     
  5.032312772258353E-002   8.01805832693096       4.879128288114597E-002
 -4.124607203661278E-002 -4.492407643716054E-002   7.93902343773585     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.98279832631788       0.684478114375710        3.66614580122427     
   2.13508802899510       0.611618776479778        3.57455811336850     
   5.66696317259270        4.43882358822940        3.26358951933782     
   6.10832038396863       0.698314800746869        7.70060811145433     
   1.37834900371658        4.64398012694451        3.27745596883883     
   1.97172860111190       0.749150694283092        7.55372554945347     
   5.81245303190490        4.77651633550159        7.40205403137220     
   1.57417831729272        4.77286329169538        7.07023294421334     
   7.93161374702184        2.68549982655457        5.52369948707521     
   3.67646967641860        2.84285686349470        5.51341547437153     
   7.98638512525964        6.71272930408677        5.47379903311454     
   3.89728238833936        6.81516239018711        5.47185087460779     
   7.92050085394572        2.70851606556399        1.67394961275550     
   3.77963623209426        2.68223744019860        1.48084746314360     
   8.02640117490144        6.56839043898398        1.63624687866690     
   3.75123778976316        6.87373859871069        1.44149436585063     
   7.52353254345043        3.10178937114014        3.65031153603133     
   8.16567639899816       0.805385454704811        5.00858630014753     
   5.65998958696706        2.66361516382816        5.91199715086472     
   4.40619981843919        2.15924289036104        3.29522919762440     
   3.43958111253975       0.652437082248225        5.63070952705921     
   1.81098355645150        3.28512537744612        5.08884667522215     
   7.74097743350681        6.15386096049321        3.51302099442369     
   7.89941327654910        4.54664111675578        5.94765425147127     
   5.98958958042502        6.96028115500305        5.55966391911223     
   4.04530853875721        6.94088618332927        3.49486528881684     
   4.33714276431890        4.83534382116122        5.21277433494407     
   1.65160127584406        6.53970873567476        5.11294773421580     
  6.968302351025131E-002   2.15161080126095        6.94417352009008     
   7.43485315795802       0.760243571635572        1.78611047808688     
   5.98083311854426        3.06254754671192        1.15786629998686     
   3.31147099287885        3.19795321287243        7.61438049162254     
   4.24511732565464       0.758644507945942       0.879974293540194     
   1.68475888205907        2.15555520977163        1.81382653310756     
  3.430019499083013E-002   7.01009151983223        7.37261729661664     
  0.336498132068900        4.50178727014145        1.13701087167389     
   6.02182057472437        6.19451003930654        1.39641890620117     
   3.51197510319820        6.41775037111606        7.23793968215425     
   3.48656569027281        4.47206889870401        2.13421157463394     
   1.65989953350723        7.08725215891647        1.77927886335575     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.390946892032     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.32845009279619       -1.21039766742026       0.307879524956585     
  -1.57586982022030       0.103814641672930      -0.289858122755967     
 -0.119991167035742        1.95278537920624       0.656352715168284     
   1.60077265026032       0.449462021375883       -1.24527895515427     
  0.713044602744840        1.04603344940371      -0.161160231375755     
  -1.71603521352871      -0.210583585594338       4.175025267265463E-002
 -0.375881495470333      -0.651806691853280       -1.16148636898459     
  0.104791908246698       0.463679471805930       0.150921104725237     
 -0.232632587380897       -1.06556647737706      -0.359038705559719     
   2.05383009815805       0.541888442704407       0.386330102116295     
 -9.288931600581031E-002  0.184124897992678       0.259875318910756     
  0.481061979975962       -2.06833650121204       -1.47925340232898     
  0.686054906265308       -2.05922268161279      -0.621607021977740     
 -4.145810070521244E-003  0.439403840596997       0.160724897170606     
 -0.355905596953053       0.745217073611507       0.305268170738984     
  0.586232544542944       -1.93480549663782       0.535099861003524     
  0.296694889405911      -0.429893789636207       0.243448309145091     
 -0.162479804270054      -0.478087431798059      -0.454612433224335     
 -0.938129768745583      -0.875788231937912       1.413829549238994E-002
  -1.74541186646374       0.972007174524825       0.456087378035125     
 -2.939514462499720E-002   1.82613386207030       0.283315654654261     
   2.02023683550889       -1.32164992426796       0.294542051693472     
 -0.191907079888382       0.188263719867451       6.640267552180801E-002
 -0.776862622558555       0.885417003879566       0.697102580987194     
  0.941953168081136       0.592548603574438        1.13775393971295     
  5.710822075798491E-002   1.11533229695130      -0.170923962526231     
 -0.999765556616575      -0.815483680104849       0.772245828009855     
 -0.473997434813377      -0.147865516910552      -0.374346142762113     
 -1.615104710227769E-003  0.256138713629619        1.79662265057326     
 -0.321239520143514       0.714850287490615      -0.163836695902913     
  0.241313000113881       0.312560431685306      -0.464909014546989     
  0.163859637386418      -0.753934703634519       -1.20660814986881     
  -1.49257612852615       0.530934628266105       0.679421871736420     
  0.174152768835646       0.107721869347868      -0.337674178112339     
 -0.283080644870259      -0.179573649155773      -0.105595984242537     
 -0.500044735217193       0.414147651392913      -0.816311330839596     
 -0.105569646595327       0.358614471588040      -0.684112273310163     
 -2.825679094260290E-002  3.179437035351373E-004   2.17348153205642     
  0.305678972714320       3.041889709564034E-002 -0.730852182528588     
  0.747834682049030      -3.727085572055792E-002 -0.597001649301848     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -53.9236637497371       -26.2571585905356        3.47711518803018     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.74574704645365       -3.80913370612466       -8.14167198104019     
**************************************************
     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
--------------------------------------------------
  3.301232304045071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26050713060269      -7.607458177059534E-002  0.313304955508632     
  5.028410594225259E-002   8.00673941682233       4.251691982591496E-002
 -4.120563354110025E-002 -4.488003195066653E-002   7.93123985622680     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99094875973388       0.680804829787530        3.67453782730791     
   2.13357471669055       0.609848364709403        3.57527009632990     
   5.69019695014116        4.44298216727352        3.27964435092136     
   6.11786130330262       0.695295965623861        7.69828302817643     
   1.37772111422809        4.62706082614807        3.27471910893975     
   1.97671881256913       0.767929587867927        7.52923406760422     
   5.82844897881358        4.77497080666006        7.39372145182981     
   1.56986954664989        4.76694510432877        7.06115697741639     
   7.91206234432692        2.65785524390509        5.54228646707718     
   3.70547433853633        2.84340154587202        5.50392565621595     
   7.97919426484390        6.68606288546846        5.49074623216512     
   3.87541912724782        6.80358253423024        5.45121624927822     
   7.94075961542029        2.67569816564270        1.70692712188483     
   3.80747958533258        2.66655796159616        1.47377613869004     
   8.01425904988836        6.51161377822209        1.64401781003231     
   3.74678890544509        6.87793951529570        1.44570120879588     
   7.56860476992069        3.07570431356532        3.67254039288478     
   8.12285408786853       0.805995924761209        5.03722174211272     
   5.65667295745928        2.63176883600155        5.92055699377408     
   4.42099050837832        2.16591421622878        3.33618193071883     
   3.46854104222673       0.626242655377185        5.61177579951733     
   1.89316662493581        3.26478844387637        5.05961710144447     
   7.75124562723485        6.12233211709079        3.57568796147220     
   7.86272884244558        4.53458980055036        5.98659041465777     
   5.96790711995833        6.93567617412355        5.57420755505426     
   4.03477662369155        6.92965352986637        3.47847147529287     
   4.35973745678226        4.82211518348437        5.18432505751005     
   1.64573650289670        6.51316620858174        5.11832289188960     
  5.079309650082550E-002   2.09524071947037        6.97169304186283     
   7.40707480432511       0.774636289401413        1.80171588147576     
   5.98790724953863        3.02859819676098        1.17751503768436     
   3.29945476996300        3.20355981666786        7.60081091395687     
   4.23392033489656       0.784080778608473       0.902069202443059     
   1.68043125450182        2.09426730236001        1.78926487125666     
   8.26376448305440        6.94842689109183        7.65754406007058     
  0.391068734538611        4.52162295003194        1.09898573023423     
   5.98835533413031        6.15749223114343        1.37198715922501     
   3.48470641061672        6.46328821465872        7.29707938018391     
   3.46898168070490        4.44660276778351        2.13499795181567     
   1.63984573624727        7.06074527750066        1.76070893169250     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.726939644461     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12335261292762       -1.16931814133194       0.463455466163170     
  -1.61913194042187       0.212791603598803      -0.367763666109657     
 -0.302283484538919        1.61404488018486       0.421883915617848     
   1.46312280837680       0.409299636116374       -1.25741304860587     
  0.963260134999349        1.01839034885919      -0.165991135517588     
  -1.63930085102497      -0.363424036205202       0.182724814619210     
 -0.547410476904647      -0.810539042813510       -1.20251620540828     
  0.387970629798106       0.497544911206710       4.378426646139862E-002
 -6.455350075519906E-002 -0.859053491195381       0.115952675411481     
   2.23137022984435       0.389467998933886       0.334345827892428     
 -0.251397786140671       0.240830522256247       0.427133814819871     
  0.609814990583647       -2.40011195582125      -0.640818956940157     
  0.660395307430733       -1.63215796870011       -1.02588425005272     
 -0.113485044130713       0.685895132866254       0.452172345685770     
 -0.211515609673670        1.08682747020519       0.268512556321665     
  0.455825409009907       -1.97137124333433       0.363208615331516     
  5.080772431815888E-002 -0.155440042682507       0.164335398565669     
  5.188768223458807E-002 -0.585074063042119      -0.557874041301293     
 -0.791698674837737      -0.780759306161659       4.038650304379823E-002
  -1.79464866488589        1.02731110772870       0.375740495179156     
 -0.185461162064189        2.04008194783655       0.279251760864853     
   1.16093140074112       -1.24933007272740       0.446442393692741     
 -0.364347523023042       0.232035598706434      -0.508486733687273     
 -0.470829054432944       0.393340019878487       0.585575603469126     
   1.05386210913671       0.569519295552940        1.06071936814016     
  3.661152469040264E-002   1.06486822109746      -0.339910376173343     
  -1.11627586308909      -0.619551020793295        1.03812277582398     
 -0.351070804259435      -6.536242831440923E-002 -0.408206419218410     
 -1.432735099198835E-002  0.668783862822381        1.19938482908931     
 -0.154574774473888       0.391140432672583      -3.667835923449629E-002
  0.394296535886122       0.563065442082681      -0.419279639978889     
  0.269516444565622      -0.822252029747051       -1.31745951062214     
  -1.30571045982186       0.237411276784793       0.639847387638038     
  7.853215591420297E-002  0.305010470268079      -0.239047988638198     
 -0.333966955924216      -0.337828363061764      -3.102093628532696E-002
 -0.988575857539200      -0.275244813079772      -0.346680596085058     
  0.211970155647615       0.529157282289864      -0.221163695149297     
  9.330273590313092E-002 -0.114603373140151        1.25736846396654     
  0.516586450762036       7.396248167402788E-003 -0.647671366533879     
  0.785824540289392       4.277674181474856E-003 -0.430786823508423     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.7829377706979       -19.3493345644392      -0.533421324468413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.48415865516812       -2.33621863288682       -9.76653284133088     
**************************************************
     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
--------------------------------------------------
  3.301232304045071E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25821368123997      -8.227732428719697E-002  0.327917314679503     
  5.022618009248558E-002   7.99299301722446       3.693880057075964E-002
 -4.116388039898194E-002 -4.483455558757807E-002   7.92320323219221     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99979325991200       0.676024874201010        3.68162499054451     
   2.12765114332783       0.607760473245150        3.57567093891513     
   5.71146952706692        4.44896047214793        3.29461562692791     
   6.12879428717912       0.694367186720360        7.69221935577603     
   1.37963423556540        4.61135288270513        3.27131103875438     
   1.97870165098582       0.784675223949741        7.50354062952373     
   5.84364080794561        4.77176734370182        7.38055111256256     
   1.56763567859212        4.76057137193574        7.05234906898315     
   7.89207877766915        2.62705718726665        5.55926078811613     
   3.74434533399268        2.84373748777004        5.49623399781882     
   7.97019319204497        6.65799569842259        5.50775265101929     
   3.85265507358095        6.77738526665335        5.42564636432382     
   7.96280859441817        2.63596101289041        1.73422773539808     
   3.83280072161731        2.65449580717265        1.46755664835873     
   7.99931979178450        6.45766592521883        1.65061146001566     
   3.74368150649367        6.87073437169389        1.45131636663895     
   7.61435214476306        3.04380387309494        3.69406451438021     
   8.08604563183774       0.798425551577072        5.05408912214712     
   5.65285335280000        2.58646956118413        5.93107055662988     
   4.41487372874918        2.18256669140776        3.37411744817317     
   3.49487227426844       0.624185446499539        5.59282173443146     
   1.97621239675091        3.22435567374452        5.02893111626164     
   7.75362740943661        6.09196267644158        3.62682545875442     
   7.81580932756344        4.52893627258804        6.02953674107482     
   5.95723141233878        6.91771282140445        5.60467194794907     
   4.02562090545868        6.93346516451376        3.45842195700365     
   4.36671389648039        4.81181459093244        5.16721588497200     
   1.63946653561027        6.48677680657912        5.11532368381443     
  2.764888053606978E-002   2.05314356302151        7.01279480707775     
   7.37315815031616       0.785132453388581        1.81827899367863     
   5.99512432943292        3.00243499405454        1.19511370802649     
   3.29211696788031        3.19846117690134        7.57556019918378     
   4.20425473263296       0.814534877990761       0.933938327703942     
   1.67703131660204        2.03346058548844        1.75937093216700     
   8.22530662477063        6.94860543798523        7.64580554624211     
  0.433311683144990        4.54314247686139        1.05593140489351     
   5.95948513497085        6.12270505572506        1.33941088465534     
   3.46146950511975        6.50868682227243        7.37204764943297     
   3.45943119429512        4.42151288325822        2.12378415290798     
   1.62906969187627        7.03492045507075        1.73465091644319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.081536856167     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.648910647384051      -0.999290598898220       0.656502826735728     
  -1.51668412462947       0.381849554030814      -0.380470163858812     
 -0.472542635060933        1.23798435672267       0.218634382980660     
   1.07526661642988       0.299122361998715       -1.22745254357592     
   1.21600247273037       0.920467380921095      -0.131259945836690     
  -1.40352843858518      -0.494257559748889       0.258891546914297     
 -0.760929319263177      -0.931842472268545       -1.20623768524472     
  0.710956075782846       0.492114180922791      -0.133140535999717     
  3.064383782767701E-002 -0.565364309577847       0.592188119483204     
   2.25069900787572       4.163432097863229E-002  0.268461138397158     
 -0.408298183143475       0.336705236184733       0.623645259651913     
  0.713643644358024       -2.10819369321772       0.143081633486220     
  0.547378471355120       -1.20075496294218       -1.40583756525415     
 -0.264371923625118       0.957982095883020       0.630259186375325     
 -3.172686899436460E-002   1.42585887174506       0.122478473646517     
  0.320783638853012       -1.88127679816928       0.216879986037894     
 -0.181702031679898       0.136794224578574       9.514584531230394E-002
  0.223710294876504      -0.627487295116099      -0.523387278642053     
 -0.408630653404618      -0.634153840508489       4.605560586746948E-002
  -1.54194499913228       0.939046325911606       0.339336090993879     
 -0.299282769191275        1.73310762236112       0.250137281657875     
  0.113148026873431      -0.936895299442584       0.398562819047989     
 -0.485655814832426       0.228120883473574      -0.994236288169589     
 -6.608872143422777E-002 -0.152380701569559       0.344158324571128     
   1.16589708007453       0.517883487887847       0.916466994795887     
  7.229393756145332E-002  0.906977601976626      -0.642910381396984     
  -1.09270164794960      -0.479190675005150        1.11165512809212     
 -0.272631965529823      -4.856245004285827E-002 -0.392607740824803     
 -5.522445094117735E-002  0.992932086409388       0.542038090968404     
  7.226474625526975E-002  1.591525004922109E-002  6.913071644990519E-002
  0.526679339814291       0.735763693905712      -0.300367655874200     
  0.337045375239874      -0.818464840334855       -1.27245639322630     
 -0.900375978361345      -0.307719305175191       0.476395639717640     
 -7.807420710599795E-002  0.566864422710844      -0.126941978903363     
 -0.304636114230330      -0.443457302327255       5.358635652866181E-002
  -1.35958638888129      -0.850744600162105       0.251458793462638     
  0.407687183221728       0.735743840395879       0.325362672855604     
  0.132315088795377      -0.277930111380963       0.519143513183141     
  0.601324592318227       0.174454686028055      -0.502354041849287     
  0.742758589974638      -6.576332054664649E-003 -0.221703715965899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.7364113522275       -13.5573512999680       -1.19008980680407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.57904617815000      -0.180369690830313       -11.5136593765447     
**************************************************
     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
--------------------------------------------------
  3.315025881751412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25603606953685      -8.835677365538679E-002  0.340420048209479     
  5.016792631589000E-002   7.98050345780865       3.296070713749066E-002
 -4.112160208383316E-002 -4.478850722061374E-002   7.91506552311426     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00848184847604       0.670054110259094        3.68915862220368     
   2.12020455108018       0.606734856639140        3.57542004706658     
   5.73138691085990        4.45808120420523        3.30867590968103     
   6.14165819990505       0.693888447437462        7.68246368184296     
   1.38393699621928        4.59837001058861        3.26761435474130     
   1.97840763871090       0.801166785134863        7.47921634480386     
   5.85789830029865        4.76785516151283        7.36415672574116     
   1.56888477469138        4.75611925972352        7.04329306105106     
   7.87382575004928        2.59460550613786        5.57861376932145     
   3.79053549719004        2.84550537951251        5.48889551490907     
   7.96128538419385        6.63159222403730        5.52706362763606     
   3.83198409865732        6.74081879852396        5.39933549608325     
   7.98703738121495        2.59331574519572        1.75609293055335     
   3.85809024805357        2.64690091768952        1.46170981040701     
   7.98521253553494        6.41066065668375        1.65912405819446     
   3.74164824539065        6.85586309936442        1.45638444311362     
   7.66071199772666        3.01286139080424        3.71267995472483     
   8.04787809611243       0.774596083029024        5.06513911209154     
   5.65100443923119        2.53047244444470        5.93976797282155     
   4.39078415777505        2.21019464542510        3.40781373969813     
   3.51601480599277       0.644029911499692        5.57481939569851     
   2.05009187528580        3.16976883272785        5.00131153730187     
   7.74989868571175        6.06195052615503        3.66399551061410     
   7.76580498106174        4.52610631330718        6.07030169020828     
   5.95809406010601        6.91021651081270        5.64923803746247     
   4.01863453420189        6.95129336020316        3.43155053344871     
   4.36253533517924        4.80458375295475        5.16136701005657     
   1.63194223279684        6.46401005061850        5.10817729087413     
  4.809048435279757E-003   2.03286911741675        7.06130712765802     
   7.33574344845903       0.792744629304110        1.83079199810659     
   6.00717680833505        2.98516811171296        1.21177327170689     
   3.29084783648790        3.18154550085597        7.53975900708436     
   4.16252314077820       0.843633716512166       0.969805871170861     
   1.67399834812363        1.98102943476792        1.72366845071257     
   8.17872093504313        6.94444490154672        7.62903772490024     
  0.454197612429682        4.55739531789860        1.01968134401742     
   5.93810739756073        6.09692435194854        1.31098229988789     
   3.43949577239919        6.55309738193181        7.45413689503282     
   3.45815048196038        4.39652624463822        2.10590976021215     
   1.62796228572868        7.01310736725220        1.70771913649601     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.276695125314     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.061578693206682E-002 -0.817949346972148       0.740615436662980     
  -1.31655373088505       0.481565644063799      -0.457922990107405     
 -0.570642627635406       0.916440643253179      -0.126549786250027     
  0.547044617867988       5.278324210657403E-002  -1.03810061176188     
   1.42758058140167       0.855617579761802      -0.192579496179533     
  -1.07904388460605      -0.704721355994689       0.353800610276325     
  -1.02288335397931      -0.898811868454748      -0.913923854274531     
  0.936330533984367       0.514991392086436      -0.180226375471082     
  7.820828184022137E-002 -0.323198115145295       0.849862019501655     
   1.92678810216929      -0.392487434652031       0.180119956854724     
 -0.548079087159933       0.442099554582941       0.772956992887919     
  0.755488158998143       -1.28392903386994       0.664012033459334     
  0.339875301852130      -0.802352012426114       -1.71435172683352     
 -0.411040535733691        1.19620284862073       0.784996000955272     
  0.114843928109686        1.72891084185465      -6.321118307891180E-002
  0.204251168519005       -1.66452310677857       0.250175649005152     
 -0.377463693883988       0.351820543532649       0.184981248139142     
  0.391921621809811      -0.404361005695053      -0.369107921766680     
 -0.118442402450988      -0.363742739583580      -2.267681856593495E-002
  -1.07028353367954       0.770754612458094       0.544849417310463     
 -0.336168189438253        1.23550121065662       0.219470131111570     
 -0.607537527433837      -0.607601659969353       0.324377857861001     
 -0.557372220321112       0.201271231104705       -1.19370536028374     
  0.443072663826307      -0.715879020935818      -1.259691541742898E-003
   1.05557641693250       0.387295751693229       0.691345803723143     
  0.172808009353204       0.690452121045821      -0.605962880168104     
 -0.982929321504614      -0.677812539459165        1.09014692817970     
 -0.118150987173751      -9.348795793067473E-002 -0.336967593467141     
 -6.889002164714488E-002   1.20329875063852      -0.147274852029429     
  0.296177418620749      -0.370759107327244       0.198726222542011     
  0.552448247699785       0.869006566259025      -0.160880760433536     
  0.419492707760941      -0.720125940698808       -1.43939300822783     
 -0.375130679960499      -0.856129056678075       0.207451545460947     
 -0.243746758185073       0.830918745294564       2.772658157217663E-002
 -0.157530947873354      -0.491859100641153       7.192537941517010E-002
  -1.46589454178910       -1.24405694402766       0.722905353326569     
  0.516694990710925       0.856412495848230       0.807466409057242     
  0.106761824690337      -0.557296356080845      -0.395187748457972     
  0.556878055783025       0.445863113716557      -0.334905896315363     
  0.545646215666124      -5.443789434579504E-002  1.224678524437564E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.5242372056897       -6.81856952502393        2.33709206876337     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.44441831501603       0.686283256644362       -13.7430769608686     
**************************************************
     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
--------------------------------------------------
  3.315025881751412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25360711802708      -9.478700370692994E-002  0.351816680692666     
  5.010636293153414E-002   7.96933002345192       3.123299704679231E-002
 -4.108092214743871E-002 -4.474419976339777E-002   7.90723546918317     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01675895807483       0.661758332217032        3.69705747959603     
   2.11026573118590       0.606850974993454        3.57414736495428     
   5.74939187894067        4.46893065393835        3.32376370468819     
   6.15459654841541       0.693045965145851        7.67095033162622     
   1.39177936396513        4.58793006480041        3.26539640549428     
   1.97671700212646       0.816228372546535        7.45699421481331     
   5.87087691502430        4.76331157749306        7.34832530036045     
   1.57152276216692        4.75315024497354        7.03617695956089     
   7.85733808242387        2.56297712973273        5.60373479957715     
   3.84200352682357        2.84430259798203        5.48376921547436     
   7.95067078674182        6.60715900219348        5.54995055964571     
   3.81416169063831        6.69723181457410        5.37777783393405     
   8.01061489190590        2.54970418265796        1.77231719083074     
   3.88204447723300        2.64481818453693        1.45904713598687     
   7.97128351481802        6.37047150399066        1.66874321834556     
   3.74255515207770        6.83231264984882        1.46273798124804     
   7.70212646417069        2.98458669264189        3.72761482447063     
   8.01546353150143       0.734680769629886        5.06889489120695     
   5.65759351434714        2.46928799192275        5.94882704948031     
   4.35792517079967        2.24540795859391        3.43622199734214     
   3.53037549769558       0.678038323946420        5.55599173573434     
   2.10347472445278        3.10819208967913        4.97709343149830     
   7.73910712370370        6.03427813736166        3.68522501111508     
   7.72044482076069        4.51711433911120        6.11165859541018     
   5.96900964571636        6.91156504305348        5.70535803127710     
   4.01419428145585        6.97923359357697        3.39687007569974     
   4.34695147952175        4.79159873009373        5.16650943151816     
   1.62724702055632        6.44474697478214        5.09912674961973     
 -1.962046293039693E-002   2.03470218963669        7.11225131303463     
   7.30266903837597       0.791324582094313        1.84770871805225     
   6.02462729748232        2.98156363746509        1.23112266914642     
   3.29410250699539        3.14969512805831        7.50069924509306     
   4.11461772541901       0.863567052749593        1.00934455512611     
   1.66981108415479        1.94273629088998        1.68761820339364     
   8.13356278974622        6.93304469971564        7.61083185324511     
  0.452767145384499        4.55977911095686       0.998084715475408     
   5.92476582455664        6.08167891775086        1.29414911823146     
   3.42225296064400        6.58926419689231        7.52881041602687     
   3.46467935520214        4.37469372480391        2.08501617654962     
   1.63691342068222        6.99491474019591        1.68207051919715     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.433482500863     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.511992084499078      -0.752752367922642       0.759974911633636     
  -1.08421923663106       0.430908597199989      -0.562653086711893     
 -0.560922731254589       0.714232133505629      -0.546492209287466     
  3.035014914264075E-002 -0.365571407690134      -0.684014462345230     
   1.51032092962503       0.916670169881316      -0.371640381423387     
 -0.719289294013886      -0.997560001238810       0.412486317881658     
  -1.35375041626879      -0.647608229554051      -0.311650280319496     
   1.00501213588719       0.609453210353937      -4.105304000343527E-002
  0.187637933383745      -0.239199506081311       0.773924850818914     
   1.09766836518833      -0.893055246446045      -0.116112254230478     
 -0.591757843555763       0.518338287803506       0.789860221296625     
  0.639334719124363      -0.298147037935488       0.904970966443654     
  9.619571687553687E-002 -0.373079324436662       -1.86448213768439     
 -0.470191222983329        1.28125573530889       0.832794995259558     
  0.205071923916928        1.93722957747470      -0.202071693813125     
  0.121603257297983       -1.37926832425952       0.521055114410274     
 -0.521697229671231       0.459087910650556       0.465215864422102     
  0.538476699216029       0.147633631217664      -0.114459458515584     
 -0.156648421333224       3.025610692382299E-002 -0.202286572782227     
 -0.551437419299836       0.679293029050596        1.09828031743387     
 -0.304783013405483        1.39439238680437       0.317499999140200     
 -0.621787942164063      -0.379182338546159       0.426765291765764     
 -0.576264050384073       0.159162226619465      -0.983905403123655     
   1.02606732678346       -1.19571801812168      -0.431413494848167     
  0.899267052741201       0.163944205906437       0.404493984309517     
  0.315602233752341       0.420678676775042      -0.270675026094176     
 -0.764373215822139       -1.65506111058383        1.06446156366848     
 -0.114847982512187      -0.207128845596326      -0.266420215829009     
 -1.657936681716180E-002   1.25448310516686      -0.801727783103448     
  0.483748520885853      -0.663646120584542       0.238144935549415     
  0.422831813533274       0.883178746815187      -3.192782556847203E-002
  0.544532539985412      -0.497947803581181       -1.90125103270005     
  0.146403454958783       -1.20507109612075      -4.769952178672512E-002
 -0.354937611415251        1.06709312905565       0.190662993704203     
  6.492705919505121E-002 -0.467588297003687      -4.771287913982807E-002
  -1.30371678246030       -1.49135242794928       0.913670948884864     
  0.396213099391333       0.843444208982049        1.07056552440457     
  1.434350705806642E-002 -0.864648248823493       -1.43856272938246     
  0.411825060009247       0.767595812088784      -0.197710584023780     
  0.425316592986285      -0.103945940943417       0.255481163555922     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.2976861270063        1.15018112607421        7.95052294517654     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.38739908875807       0.309091699849369       -15.0801444765561     
**************************************************
     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
--------------------------------------------------
  3.315025881751412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24991920064630      -0.101479609611404       0.361435221402869     
  5.006632731461542E-002   7.96027582549446       2.792370641862780E-002
 -4.104176716415645E-002 -4.470155324278387E-002   7.89969893746994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02397514699631       0.652762798490605        3.70470910180284     
   2.09800471201950       0.608134456824855        3.57164138246549     
   5.76508367553135        4.48162547370456        3.33631114029292     
   6.16607707236601       0.690892617355099        7.65641132714599     
   1.40287403245811        4.58080148503904        3.26176934460155     
   1.97425453717048       0.829567461248669        7.43445386265385     
   5.88046861267877        4.75814534041079        7.32993738038064     
   1.57547785577320        4.75243802196836        7.02781675491785     
   7.84095117305035        2.53253518144804        5.63148153330772     
   3.89670009670279        2.83909998739792        5.47652529539285     
   7.93724316412029        6.58616967993406        5.57329640943593     
   3.79683016414878        6.65521380212329        5.35820554146800     
   8.03343651801858        2.50517435923735        1.78101348621454     
   3.90227102834652        2.64872775978361        1.45885688240027     
   7.95870632047447        6.33953607285514        1.67420559406783     
   3.74527352403449        6.80529602809767        1.46777341714322     
   7.73407686576191        2.96256272639998        3.73239105824376     
   7.99048796752510       0.686187253140071        5.06822482405264     
   5.67888988899060        2.40575394330729        5.95688837090852     
   4.31863732260865        2.28725285066099        3.46302710920142     
   3.53971615795206       0.718992713956640        5.54077333314331     
   2.13134790545180        3.04758475321673        4.95661597049446     
   7.72131934431515        6.01151484877066        3.68969681204083     
   7.68499867984021        4.49959017500982        6.14414433018908     
   5.98687928134018        6.92119219849417        5.76487281206863     
   4.01254635566269        7.01542753164250        3.35897198903482     
   4.32064798165332        4.77630473928086        5.18056744641723     
   1.62325961115667        6.42297386437807        5.08783390067179     
   8.20471439027600        1.95814835670877        7.52383714432619     
   7.27461148432711       0.776141155053680        1.86708836033423     
   6.04123769810108        2.98948454181570        1.25136193701741     
   3.29818631231712        3.10772706302727        7.44948331464189     
   4.06666647881734       0.867076729491163        1.04395262373142     
   1.66239446797068        1.92352063066625        1.65525391410816     
   8.08683452706545        6.91637780732097        7.59158730119591     
  0.427903934988788        4.54047386470959       0.987666864054471     
   5.91639348828958        6.07774672244870        1.28977580898915     
   3.40442861719347        6.61039796232151        7.57657227465306     
   3.47584861189145        4.36283532497147        2.06224756835784     
   1.65173725108095        6.98006336243246        1.65553231053182     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.426223285867     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.02426087553774      -0.518692854805130       0.738218983743769     
 -0.862618351111046       0.602450865123208      -0.618688381861444     
 -0.549190884505367       0.404939368167320      -0.846996383871615     
 -0.422605732692639      -0.615454640768903      -0.278768328499488     
   1.48252509509685       0.712560826449708      -0.396711380302976     
 -0.402659504922847       -1.04318532519259       0.423840016168659     
  -1.76626290291801      -0.532678018237235       0.378471624973174     
   1.03903268472446       0.384254881549926       0.181717416440893     
  0.350166157818362      -0.154573113111500       0.441260338214569     
 -0.162767540920689       -1.36639938971307      -0.440201605737050     
 -0.521075338559060       0.524241810325183       0.611253591543466     
  0.606343979559421       0.584924087951590       0.960120686460795     
 -0.236457556234552       7.393992256412361E-002  -1.84628819155329     
 -0.465511191327397        1.14701593106266       0.695909864733805     
  0.258162127932662        2.03829371684857      -0.296595672297759     
  7.669466956104784E-002  -1.04371667216482       0.676665515751721     
 -0.625530060127186       0.478686606284764       0.882453737547861     
  0.716641848015226       0.671225688781238       0.146909217142189     
  1.135336570258181E-002  0.401305542007373      -0.341823866919340     
  8.174448665473748E-002  0.417617666811884        1.11458152223391     
 -0.239837267932422       0.859813342873438       0.353592209142711     
 -0.757725133234266      -2.095702336128688E-002  0.463867458332442     
 -0.524571113115867       0.178146642661746      -0.735196244134217     
   1.57477618008264       -1.38267734245358      -0.869700987637832     
  0.478655410515820      -0.103690945244718       5.867155379286793E-002
  0.419058357340186       0.103457569567798       0.217216079561437     
 -0.350186190273925       -1.88037574440434       0.861690671892361     
 -3.823550932812511E-002 -0.237536845798011      -0.168731233857841     
  0.136130707612197        1.04111021855658       -1.37296225388003     
  0.659044115575619      -0.864312558998758       0.166596087411953     
  0.216799461684614       0.792937346240121       6.159026593478849E-002
  0.591618048999373      -0.258305200181580       -1.55971733004371     
  0.489905165016258       -1.41063206372750      -0.195147245048988     
 -0.368413298888377        1.13424187248276       0.363166757639092     
  0.338635239141994      -0.471491171603232       5.613924910084255E-002
 -0.965109892880680       -1.37011734819778       0.877417233018894     
  0.286517671867862       0.764488426469283        1.15121149782463     
 -2.424135088143882E-002  -1.07558174899452       -2.22142312050627     
  0.260728115043332        1.21739821091544      -0.127927155160529     
  0.214645888610614      -0.194303162035645       0.439561961557863     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.1567837705034        5.44589064410528        12.4775069291747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.84755166600173       0.842785137957107       -18.9362637312752     
**************************************************
     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
--------------------------------------------------
  3.315025881751412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24509479926057      -0.108133509228306       0.371066642193885     
  5.003296053180106E-002   7.95213450683276       2.443790487589191E-002
 -4.101496382297420E-002 -4.467235978777599E-002   7.89453984368576     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02909629871065       0.643007415650512        3.71385634523015     
   2.08354448742719       0.611294735830163        3.56928422652681     
   5.77830860037333        4.49602629910238        3.34952867904863     
   6.17586540478096       0.686913809880582        7.64464286399851     
   1.41731024215598        4.57574956119999        3.25840523730761     
   1.97292184681004       0.841676653719479        7.41538338805541     
   5.88554329121753        4.75201705863558        7.31561492940814     
   1.58115912772421        4.75248819950302        7.02122107468061     
   7.82502493910883        2.50422501035111        5.66312749822795     
   3.95200491776345        2.82723007927227        5.46825291535051     
   7.92110856396625        6.56706041155057        5.60213870722306     
   3.78132847473259        6.61711811621545        5.34337384782759     
   8.05451264814474        2.46287733814566        1.78368419424355     
   3.92227513849388        2.65704127931528        1.46238915423883     
   7.94559629532879        6.31853613502844        1.67605974539930     
   3.74609075499345        6.77336505144243        1.47569452091222     
   7.75717554321479        2.94375500799545        3.73770331955706     
   7.97342880620459       0.630678558938594        5.07214211044030     
   5.71301511887094        2.34706179625116        5.96736410886161     
   4.28189456145079        2.33194514455036        3.49100959350677     
   3.54183178686859       0.758098896984064        5.53489758687663     
   2.13334498014393        2.99205951616919        4.94539647905674     
   7.69418764296459        5.98890776532461        3.68124749370161     
   7.66969446505336        4.47211933949019        6.16433458304482     
   6.01002258466719        6.93137618716425        5.82767979721228     
   4.01584414755045        7.05239464358833        3.33371207454512     
   4.29096030411286        4.75630511284518        5.20251021118581     
   1.62331229078637        6.40268009643433        5.07746882772533     
   8.17486919832373        1.99121814919374        7.57703370802513     
   7.25292239827115       0.746282226514683        1.88944247905872     
   6.05782784489455        3.00402294769541        1.27068181358534     
   3.30372056881988        3.06044934961887        7.39329009400822     
   4.02298910820712       0.849592829953187        1.07462745422948     
   1.64739663454470        1.92483426672297        1.62898786489578     
   8.04642869166587        6.89512998877547        7.57782823375499     
  0.383037919799367        4.50470916414538       0.989850274943590     
   5.91169922804408        6.08504474821280        1.29650806245908     
   3.38782330166383        6.61481984827703        7.59081737050475     
   3.49396918360553        4.37057230425708        2.03985350159278     
   1.66824304700761        6.96426049438932        1.63763728249669     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.359039010793     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.34010662333738      -0.327484713629581       0.690935195643841     
 -0.683959848130788       0.754300867206754      -0.612149970011828     
 -0.479607784070572       0.118191592985461       -1.07225665352341     
 -0.787983694569243      -0.815128174825687       0.234130123274361     
   1.28567036441183       0.467724036361721      -0.377150551800767     
 -0.153769856298322       -1.04852483117824       0.392269491629884     
  -2.02864428780061      -0.413706892871331        1.00599618074992     
  0.986544601012237       0.118437662650629       0.452597484170117     
  0.649651043488417      -5.951366178770841E-002 -1.952196736289347E-002
  -1.57338787766827       -1.74610978407853      -0.664560493971682     
 -0.312078926422870       0.462557841446324       0.233799968756720     
  0.522607501993527        1.24981765185722       0.993367980388971     
 -0.716767064948153       0.511394586175437       -1.61147095809164     
 -0.408285323637695       0.689853129814983       0.445266986683509     
  0.299496906599188        2.02106681319041      -0.305008642613122     
  5.557450291945040E-002 -0.782125651233044       0.468835151988963     
 -0.710545485454559       0.424497672568769        1.25486811263140     
  0.881826390102500        1.17267102744779       0.327014408243086     
 -5.406256855791824E-002  0.757093735831463      -0.529245121275592     
  0.608606454705022       0.187917735887966        1.01307968220581     
 -0.103375293418950       0.425193283507402       0.332953211577206     
 -0.661382009601477       0.292236561523022       0.508327944229453     
 -0.391267331857815       0.241302439372308      -0.445962833951071     
   1.85118027816071       -1.34066728534574       -1.13573175002623     
  4.317705480411204E-002 -0.404244298493465      -0.297316585910609     
  0.470640399527883      -0.183896277774977       0.662143174607288     
  0.104999876855910       -1.98610062965802       0.638209300182842     
 -9.722464996612294E-002 -0.247498467979480      -9.633829944580687E-002
  0.337461262635755       0.659366032043587       -1.87051504783608     
  0.817197141445265      -0.907370408696854       1.439690694209341E-002
 -7.513076879116168E-002  0.622096399335190       0.135293647299142     
  0.665181850569103      -1.847195732729687E-002  -1.03818679819626     
  0.670350468900216       -1.02544684175057      -0.207215243277572     
 -0.161200219681813        1.04501716919725       0.507266756541823     
  0.640100263244998      -0.494297389304285       0.354558482194441     
 -0.482650766704354      -0.961801061778421       0.664500422588558     
  0.225181107851972       0.590187877448289        1.05144701546286     
 -1.709118691385063E-002  -1.19752095887737       -2.46043989036917     
  0.145298975781406        1.45111165476285      -0.156708358204837     
 -9.807175563537053E-002 -0.310009346163465       0.539193499234093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.8137644465149        7.40219897160249        14.5851889427999     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.349493053814121E-002  0.554966618128177       -22.3725217321623     
**************************************************
     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
--------------------------------------------------
  3.315025881751412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.23976772193409      -0.113294684812830       0.379957961871292     
  5.000150634133010E-002   7.94406898406929       2.067408134950941E-002
 -4.100132415197453E-002 -4.465750383682953E-002   7.89191448659271     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03207781390476       0.634436931623295        3.72446289292565     
   2.06922196921235       0.616630984988004        3.56561252140421     
   5.79003772349983        4.51134200724670        3.36315105610213     
   6.18202789888087       0.682211326107945        7.63528005512460     
   1.43335241868785        4.57203687355607        3.25522249076246     
   1.97200510751646       0.852723241283767        7.39944471160416     
   5.88655558503201        4.74618564357136        7.30537729559018     
   1.58957889479860        4.75216899400633        7.01753160886903     
   7.81002974285319        2.47961979436817        5.69627263176761     
   4.00277590371092        2.81030774940487        5.45871421645063     
   7.90428540502415        6.55190633971293        5.63055972834557     
   3.76872326598071        6.58567619067188        5.33316026150704     
   8.07258081729359        2.42692124404504        1.77872971920240     
   3.94134920472832        2.66872772592675        1.46771073354820     
   7.93490574426190        6.30893142356009        1.67425122849308     
   3.74541525331719        6.73842447107583        1.48389743406340     
   7.77051376810369        2.92740558197549        3.73963684203359     
   7.96685357518341       0.577848573950914        5.08219655813761     
   5.75632699762337        2.29881507107809        5.97728860024558     
   4.25423512489233        2.37384497494573        3.51671931993631     
   3.54101286072240       0.787694035852472        5.53532006433450     
   2.11246223191548        2.94161086723979        4.94142929334659     
   7.66341481143353        5.97000702304089        3.66562774058632     
   7.68028135147980        4.44137693548459        6.16514668004149     
   6.03052053424364        6.93605501672142        5.88736628472303     
   4.02768596524893        7.08115255146636        3.32662936159345     
   4.26400840616250        4.73090414999991        5.23176234088699     
   1.62236636838910        6.37884898399684        5.06702943651442     
   8.14738717682632        2.03405015627077        7.62299943425522     
   7.24337197760872       0.706489574510533        1.90973112473490     
   6.07212459261951        3.02368379639350        1.29352864796923     
   3.31552603914882        3.01398821725646        7.34023910938866     
   3.98808348359369       0.821448930729219        1.09910372416942     
   1.62699098997364        1.94066669973315        1.61358017920577     
   8.01771441323007        6.86473952129493        7.57268167812153     
  0.329578593984302        4.45675772105763       0.999924614028848     
   5.91390519246419        6.10213669460639        1.31776310053051     
   3.37028159542245        6.60260612457773        7.56533179997175     
   3.51476078916401        4.40224602844633        2.01758295175580     
   1.68330592934086        6.94809120895083        1.62978148404408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.280781764195     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.45547795748783      -0.226160259938882       0.591694691136550     
 -0.512529821760164       0.804530369130406      -0.535624193822021     
 -0.405156754073364      -7.504417918309392E-002  -1.24354081082113     
  -1.05880345581495       -1.01261099724435       0.799409772260757     
  0.991835012863961       0.255805177234950      -0.329123223906025     
  0.115596183843133       -1.06896393910619       0.351342099014204     
  -1.92136804881603      -0.286935150244381        1.44919106431548     
  0.905865791928445      -0.100988401907156       0.643422267484608     
   1.10399737339745       0.122428895580655      -0.546424123795920     
  -2.73378502646464       -1.99842270112022      -0.700597196583819     
  1.281638290646351E-002  0.288139364094489      -0.196566910288451     
  0.394184243504819        1.64188053268998        1.02431255351491     
  -1.36831096272705       0.874082586105234       -1.17395767832851     
 -0.354702284924439       0.239136092814554       0.210649874164509     
  0.319975426196735        1.87484554509968      -0.225032897221587     
  3.036914837923883E-002 -0.612082857248210      -6.375507267910840E-002
 -0.753922428220519       0.260414047695815        1.41796146802287     
  0.974739686919226        1.59349285258183       0.424548256285225     
 -0.360757430385792        1.05375502692155      -0.727951403213058     
  0.953315962621175       1.123881574601391E-002  0.830018790520308     
  6.782017917569180E-002  0.158003051788058       0.281771957630701     
 -0.491555162141581       0.524094754534714       0.515630349756654     
 -0.197957494193011       0.334209458839062      -0.161597460722245     
   1.65077642348154       -1.16417571973765       -1.10650770602137     
 -0.334402324247618      -0.667315223452176      -0.622355978892490     
  0.434555777392181      -0.399728703868423       0.823843361619396     
  0.509968788414582       -1.99096197811767       0.436680108555980     
 -0.204609953468554      -0.205555263001544      -6.845703464261285E-002
  0.513004370315453       0.194584760700501       -2.17310455237897     
  0.948325704179954      -0.728974915995730      -0.162675484487831     
 -0.357613363076365       0.380695352220456       0.138952009423521     
  0.714634688049781       0.204734259973915      -0.474030356694556     
  0.731636811626041      -0.371010281115703      -0.170632061188235     
  0.237284709860116       0.852753012761938       0.565994291993430     
  0.892044160313652      -0.466775857080836       0.695679857581119     
  4.782426192107998E-002 -0.373602853093291       0.428732515100979     
  0.132654352248986       0.339982656229760       0.737387152335724     
  6.660192289818263E-002  -1.20785406605665       -1.95548184499892     
  9.758740140276936E-002   1.35921524336585      -0.249189365381715     
 -0.368342715633759      -0.404465625645155       0.551405078233306     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.8746090362955        7.39492007016330        12.3821239703949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.14134251795209       -1.06744892872975       -24.0847973917224     
**************************************************
     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
--------------------------------------------------
  3.368996995806169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.23355884953178      -0.117635621024431       0.387882183732608     
  4.998827450642854E-002   7.93686765968314       1.443503558886991E-002
 -4.099312171687334E-002 -4.464856997226739E-002   7.89033568596344     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03138731471604       0.625317807296476        3.73525509709446     
   2.05271674385454       0.623796884254617        3.56135450368513     
   5.80100844869517        4.52758660117357        3.37260527950143     
   6.18352524100019       0.676434150402654        7.62788108350073     
   1.45142994506891        4.56895637806384        3.24928379673662     
   1.97171912771780       0.863279280654268        7.38588651263291     
   5.88397859622841        4.74075938974515        7.29616975252135     
   1.59861886965900        4.75252420060438        7.01517073639817     
   7.79857996419629        2.45686975994174        5.72617689134921     
   4.04346817620891        2.78543985652557        5.44553623265007     
   7.88801856576957        6.54078466001630        5.65420158803187     
   3.75951279496281        6.56181809112281        5.32585218719651     
   8.08339550459508        2.39853719916371        1.76768696268141     
   3.96143469724632        2.68307356210226        1.47368573818621     
   7.92640486372044        6.30779108964007        1.66801336664534     
   3.74374672847048        6.70134811438334        1.48845742889462     
   7.76973619852977        2.91194541443648        3.74361737491967     
   7.97062777440871       0.536800659843048        5.09861753002604     
   5.80593453625165        2.26487758070905        5.98063400753489     
   4.23952634896920        2.41362876007418        3.53665332765420     
   3.53904027312799       0.805298478896583        5.53587023265453     
   2.07700628214406        2.90264615883997        4.94507303773409     
   7.62714481417053        5.95874505423738        3.65043297118128     
   7.70959420974481        4.41017804725620        6.14234876383981     
   6.04000890939926        6.93482650583098        5.93706403946118     
   4.04741218089982        7.10565226331687        3.33336698086156     
   4.24552387538664        4.69632438199223        5.26545714939576     
   1.62000929944089        6.35245293311534        5.05307573842836     
   8.12993679238457        2.08087973267300        7.65737102808731     
   7.24777620211604       0.658214113985381        1.92462485380948     
   6.08224823721653        3.05120291488656        1.31923392502934     
   3.33582454199398        2.97462595137990        7.29063493730945     
   3.96309894953143       0.786699604227890        1.11936967777632     
   1.60802894709752        1.97073959481268        1.60841357809458     
   8.00100630413507        6.82570049874175        7.57559482162261     
  0.274885460219643        4.40225396878537        1.01645904377426     
   5.91666087512662        6.12703091693623        1.33875826107567     
   3.35221569628484        6.56791486530652        7.50615447207707     
   3.53681744969488        4.45602941828051        1.99000607503294     
   1.68898146180540        6.92903186058168        1.62747056632422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.241725791340     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.43811976689390      -0.188001933566997       0.467971901027396     
 -0.302249802122346       0.710204891752777      -0.424174691452555     
 -0.402610883177676      -0.190319238250841       -1.29315997391222     
  -1.25140350839201       -1.18707613976276        1.30218742603026     
  0.646911492521867       0.116568308583834      -0.224466075192305     
  0.422315167865903       -1.12385339921750       0.301233027621795     
  -1.59376619021961      -0.202466210830406        1.62998739550086     
  0.863590505675794      -0.261575100636459       0.674479067705933     
   1.67687526410749       0.425610945010983       -1.08879858111108     
  -3.45417037109437       -2.00587833122668      -0.504387432806009     
  0.352058228997762       2.833124916561050E-002 -0.579291775428972     
  0.274234553198943        1.70343190138277        1.00655024299209     
  -2.09526648304073        1.14744574737942      -0.632315687438476     
 -0.357337162822342      -8.139324698840153E-002  2.772375974850139E-003
  0.289334354906644        1.66197951998251      -4.338077223852193E-002
  2.275758026286412E-002 -0.434334215875965      -0.563329338992718     
 -0.689898372651357      -1.901412661665347E-003   1.16853152632382     
  0.964112548414588        1.84343354884739       0.459648917509123     
 -0.901678059842577        1.18462352940148      -0.856461338776366     
   1.09079318816510      -0.144854077638031       0.581837031093134     
  0.224294448451481       8.588833783095887E-002  0.241113640690638     
 -0.325996982853678       0.619021315806840       0.438669538801189     
  6.928938249850244E-002  0.456746621561074       7.751186811818980E-002
   1.12480631903282      -0.914943310508014      -0.819603101729149     
 -0.552676653308027      -0.825869535885532      -0.866995598974657     
  0.310000235127555      -0.553523774974070       0.649677059156354     
  0.818159672009345       -1.85459018196572       0.231166454692875     
 -0.326504526788182      -0.121451518673371      -8.059608269645172E-002
  0.606293374975439      -0.288105648404993       -2.08356378418496     
   1.04268274427979      -0.288429275699248      -0.318669758572943     
 -0.551548459463120       4.948092030232865E-002  6.405024319198885E-002
  0.702854866600260       0.331719163901835       7.601543005598733E-002
  0.711542715318979       0.243232353646868      -0.183374201067133     
  0.694216878344274       0.602978857770702       0.546487990418894     
   1.05015212958038      -0.384765710978915       0.869415369924042     
  0.524260972276564       0.226480400300892       0.263399876724912     
  3.091793627810523E-003  9.248363700683690E-002  0.355289864716727     
  0.147212010473866       -1.06324414227828      -0.999607048558890     
  7.089869647100430E-002   1.04150872801803      -0.326475288537125     
 -0.478409656746192      -0.438482536998784       0.507032298844706     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5079121076606        5.06997855752318        7.99527184782318     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.95769770932399       -3.38925348731313       -24.1146615933418     
**************************************************
     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
--------------------------------------------------
  3.368996995806169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22598004409698      -0.122525765973997       0.395078125838585     
  4.999478531775273E-002   7.92994735982783       4.713196460578321E-003
 -4.098725517339987E-002 -4.464218029600350E-002   7.88920649659213     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02694232511607       0.614604587698706        3.74704656485707     
   2.03527808423963       0.633229025017264        3.55624980018998     
   5.80923513704266        4.54276600698820        3.37636038061024     
   6.18128090133630       0.667878650478170        7.62377887283476     
   1.46955551371873        4.56722333177825        3.24130773330854     
   1.97139049910371       0.871098306709528        7.37251031953431     
   5.87805917077682        4.73557340029625        7.28762108942108     
   1.60879791550098        4.75223334138619        7.01163557400591     
   7.79268932780485        2.43444682097804        5.75226977767777     
   4.07032036014471        2.75206597696901        5.43072976160102     
   7.87256759271287        6.53053880977204        5.66817472287029     
   3.75359939191087        6.54791757538711        5.32037451604639     
   8.08226477359330        2.37287268660529        1.75053081615702     
   3.97983709847768        2.69786619139005        1.47993305585135     
   7.91946868306266        6.31438545671013        1.65632612704463     
   3.74219068303953        6.66306266682035        1.48540291714089     
   7.75857232800535        2.89559695369977        3.75351612159887     
   7.98434161868591       0.508484219424422        5.12444501753084     
   5.84947932153719        2.24226809011141        5.97635809743108     
   4.23698812482499        2.45050332832485        3.55358060557143     
   3.54043234335074       0.811902777681420        5.53670339403553     
   2.02988078496936        2.87390050997234        4.95668940270308     
   7.59034727499949        5.95531369820069        3.63635967312086     
   7.75091002532628        4.38129231603904        6.10067539009740     
   6.03330799222579        6.91870049782295        5.96990298698476     
   4.06837233358207        7.12238380595949        3.35432350005866     
   4.23521807417645        4.65918996483770        5.29705395600337     
   1.61712255560733        6.32662115514191        5.03608466142258     
   8.12182682417081        2.12618734319993        7.67536785154417     
   7.26685878566206       0.607098364835474        1.93372757059451     
   6.08654295246536        3.07536010778867        1.34516801093589     
   3.36769912828043        2.93913171286840        7.25192153847730     
   3.94881943710351       0.752634755188414        1.13395418093788     
   1.59638069811101        2.00891674249811        1.60909461905183     
   8.00261129485503        6.77931977831405        7.58586687463903     
  0.226648237332322        4.35091102087857        1.03466146356565     
   5.91830470786329        6.14784787627888        1.35911697043528     
   3.33655740330990        6.51661295793500        7.42307501236136     
   3.56205478977861        4.52186410404917        1.95543540880927     
   1.68786115258320        6.90458624598029        1.63035165567647     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.219849341338     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.22166346313308      -0.115550941487109       0.335371814204511     
 -0.175022143796230       0.613097954686926      -0.324660773039237     
 -0.424588853393445      -0.359448031368956       -1.24399228518994     
  -1.35357062854095       -1.21471320317830        1.60705633102928     
  0.294340101859546      -5.291633584956097E-002 -0.116308452534973     
  0.669611721442726       -1.05207486172808       0.289823430381426     
  -1.14807964724039      -0.286366087236380        1.56018500039724     
  0.760933440157861      -0.485557528456941       0.564545217764086     
   2.22109704212795       0.764603462474518       -1.62004664722846     
  -3.70414785883464       -1.73163089883429      -0.121537878601556     
  0.655349030948831      -0.243765338625794      -0.863370657183124     
  0.230538345556600        1.48488692121148       0.910757495729133     
  -2.59636293784961        1.48669270831440      -9.498328675972806E-002
 -0.340570668219499      -0.261025326637504      -0.236987507579560     
  0.216832814945845        1.40130068324120       0.256041787282733     
  8.672859849760718E-002 -0.219810633067116      -0.722496432629677     
 -0.523770566391398      -0.303021744905376       0.329899462335615     
  0.828865979221541        1.66790165275791       0.410194278673729     
  -1.55328622013544        1.13405482664092      -0.863958203211997     
   1.06278143203438      -0.302594347425460       0.332330761453554     
  0.302147404231662      -3.943156241329392E-002  0.181557736065482     
 -0.101056877446013       0.571445879245922       0.314980331315983     
  0.373698963975253       0.611109333936655       0.116244547188810     
  0.451520824495861      -0.398823711240684      -0.364898760020677     
 -0.542330291482809      -0.835832452441037      -0.977548964998669     
  0.142212140451864      -0.678089008017466       0.348045370505766     
  0.929610002573369       -1.43995129304724       4.070841273469442E-002
 -0.395372291414087       1.070652625708931E-002 -0.120865034257068     
  0.680231347980041      -0.779999635033167       -1.25624807635629     
   1.01889876882647       0.218007086377485      -0.412187776219674     
 -0.530745609301491      -0.316227431694638      -7.086474302668341E-002
  0.606485967692168       0.370662577631173       0.471060104647013     
  0.616831130193154       0.404763527896843      -0.238944070148112     
  0.907288127453667       0.354038928431022       0.460970904322384     
   1.04570281495001      -0.266196491309397       0.926937752710304     
  0.891904248167612       0.736719021757965       0.175506822484941     
 -7.169999809171324E-003 -6.323816332010733E-002 -1.662862146667666E-002
  0.223138163628724      -0.764166748776884      -0.101246701251219     
 -6.034984379221825E-002  0.798005346433598      -0.253789417675046     
 -0.550418028712656      -0.423142546200490       0.385699071511407     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.0557396625791        3.56684277077523        4.60608743956803     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.89365978819167       -3.90419486905585       -22.3415314088141     
**************************************************
     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
--------------------------------------------------
  3.368996995806169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18155168897426      -0.138665289600549       0.395199289431238     
  5.012031414073588E-002   7.87631043083333      -8.518608514891871E-002
 -4.089835196766920E-002 -4.454534939277381E-002   7.87209445175585     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95933984231604       0.553854946409523        3.79073277257131     
   1.90735212470446       0.728009498799108        3.48748947718832     
   5.85022581977388        4.63482620734481        3.29051042874803     
   6.10591496396628       0.587129667814137        7.61994820783207     
   1.57247173445982        4.56865405329157        3.15110171733594     
   2.00783716704693       0.885863690435908        7.28671541758021     
   5.80248617042308        4.67147073084959        7.23684797281261     
   1.71319243017264        4.68852212531409        6.98325396728691     
   7.98878660113710        2.45397993806704        5.57980890579510     
   3.89021326196599        2.51640931419858        5.35913949359326     
   7.91043229255727        6.39697607223665        5.56588657754002     
   3.76148132632602        6.56506316035867        5.31333105766986     
   7.85071130946559        2.45453699939145        1.68093208826536     
   4.05755210404919        2.75972113658221        1.43870397579915     
   7.93109672893754        6.44131755948793        1.62274928300560     
   3.77887221022902        6.55416790704939        1.35840101258390     
   7.53804850041910        2.63435386252511        3.65791546166564     
  5.542251628486773E-002  0.655591222244497        5.08054872069353     
   6.02441467640750        2.22877139324588        5.80723058122966     
   4.41565186463003        2.43306297869087        3.37691251011052     
   3.52450562075866       0.585081813174716        5.53823813980543     
   1.59681428406537        2.76144472335039        5.08740591866627     
   7.60487555025218        6.27910210101336        3.54227008121815     
   7.88009430107104        4.43817302742355        5.80156012025555     
   5.84884370556825        6.68872330507864        5.83146945305457     
   4.21167215708861        6.87985591774312        3.54920971440192     
   4.38985422876124        4.50778645615091        5.22038140629172     
   1.72653187511321        6.27620501706558        4.80951534108892     
  4.862001187154422E-002   2.22565267605830        7.13291198341633     
   7.66183884534598       0.544410124372307        1.81144898207530     
   5.97494166008117        2.97645020383696        1.29264040270257     
   3.68709701157357        2.75778182845798        7.41262467634915     
   4.07621825682302       0.530567516535593        1.13261641700375     
   1.85793772321368        2.35389189098913        1.66391304170328     
  0.139580944345131        6.59623271101604        7.20692312811959     
  0.174552937615932        4.63479521483190        1.15505524340061     
   5.88096816754890        6.27249782264657        1.22209528949523     
   3.40788890174527        6.14901462076096        7.14051291435241     
   3.59878105886810        4.66675406549178        1.69446822376725     
   1.69217443347209        6.66711650097847        1.71994022358659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.309552396298     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.471375013707151       3.618882395665507E-002 -0.231605719918028     
 -5.057681241459928E-002  -1.14520539750688       -1.25144604369777     
 -0.525286408047657      -0.397422342768570       2.092440334248551E-002
 -0.235992767411257      -0.233267224805204       0.262204332138210     
  0.100460892953366       0.524690585870470      -0.909973800550427     
 -0.829210794828959      -0.891049616910768        1.78768617639974     
 -0.332685367142468      -0.672489915839549      -1.704052889588703E-002
 -0.837565856808019      -0.347940324554592       0.892972599402020     
  -2.44858277275529      -9.916919374345057E-002  0.730568380744376     
   1.73100131764672        1.66508488516349       0.133383382054014     
  0.662811518471264       0.725959550846059      -8.190564707568598E-002
  0.604175869888145       -1.79951994274454       7.741457326387151E-002
   1.89734211720727       0.724076695813932      -0.138724377771951     
  -1.39092361045606       -1.71100522489156       0.485856758583177     
  0.936351427232392       6.798697404072890E-002 -0.253986459667637     
  7.845295192364170E-002 -2.898808254226789E-002  0.432437740693750     
  0.496303850699250       0.436693613695037       1.057338574383124E-002
 -0.412349072845681       2.646180479053774E-002 -0.647513076948678     
 -0.384235276526992      -0.393918385682535       0.124324735582755     
  -1.07634218055808      -0.386816621637683        1.36094303017812     
 -0.212329639570591        2.54259422737223      -7.957583233210851E-002
   3.22040502262147       0.416930551104381      -0.504067569229507     
 -0.788019658037487      -0.148110054657074       -1.01669946631115     
 -0.709178051286905      -0.881370912141183       8.876909045853483E-002
  0.627461169119112       0.684398121918952       0.229826631383519     
  0.152748028270050      -0.174180931863407       -1.26276624747793     
 -0.795565350823514       -1.22177907104990      -0.153377888993738     
  0.959579044818472      -0.200538466820679       0.273321619927353     
 -0.235238738505881       0.629716384628785       0.522893887265923     
 -0.884038834240235       0.109109097350369       0.203243508004436     
 -0.766056513760352       0.349003833768806      -0.776303885269905     
 -0.476778616560585       0.226417328096485       -2.10186658154818     
 -3.631866378443252E-002  0.513949395200222      -0.323901526168792     
  0.617201110788915      -0.199403534400401       0.386665155022919     
 -0.273375008383052       0.630037262258255       0.789950603174640     
 -0.536252381747502       -1.16318010534031      -0.103591292233828     
  2.313112395428506E-003 -0.251167242710141      -0.123765321992145     
  0.162544887645210       0.674184491638735       0.437966548824267     
  4.297432479432242E-002  0.407925595688015       0.529678093913696     
   1.47228096360052       0.954582861122557       0.197090989461385     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.5045896279342        1.20880445653550       -5.19224347760333     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.90903630613533        16.9449032696145       -17.1672038875485     
**************************************************
     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
--------------------------------------------------
  3.368996995806169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17625567431566      -0.144263956192629       0.387580285213417     
  5.015905047966863E-002   7.87175828771221      -9.825854671462306E-002
 -4.088442499233265E-002 -4.453018051807994E-002   7.86941379444999     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95308546111167       0.545677560187311        3.78752321616683     
   1.88910172756684       0.736419793426201        3.47325946805714     
   5.85310651612169        4.64113753921700        3.26900455274079     
   6.09242750410834       0.570233799273002        7.61819008402860     
   1.57959398652687        4.57164308855919        3.13232400257843     
   2.01424636404436       0.883304081722774        7.28131738370425     
   5.78808446190938        4.65566253278425        7.22636097501230     
   1.72139144373510        4.67377995009493        6.98116629979163     
   8.01211127768013        2.47303758155721        5.52463094501326     
   3.85709722819517        2.50558000083104        5.35186004790386     
   7.93319189783628        6.37194516393344        5.53679644265315     
   3.77112625928772        6.55393161320154        5.30758653766533     
   7.82681474080510        2.49443835473304        1.67408749010316     
   4.04446776318616        2.74950328010627        1.42979037141332     
   7.94382527237762        6.45479932870134        1.62567389072989     
   3.78898618177447        6.57224796142926        1.33812057530343     
   7.51749132193567        2.60207340003587        3.62651790194630     
  7.565199895820338E-002  0.650004076055051        5.12062578208509     
   6.05191023092639        2.20893090004755        5.79446013411905     
   4.40542519535572        2.39545663351936        3.35689811101179     
   3.49670823832052       0.583300696976827        5.54109239744027     
   1.60469582697065        2.74364088806454        5.09330481030908     
   7.61656570189709        6.34501020430527        3.53210619122412     
   7.83951780757335        4.45065692335642        5.76780986639403     
   5.86353859084268        6.68535975317530        5.79581430077794     
   4.23341212627087        6.81231339619601        3.49004700955722     
   4.39893653888378        4.49516971385670        5.16751515187373     
   1.76557847552051        6.28951469916768        4.78551272936849     
  6.810464287505945E-002   2.20273795438867        7.13718145703746     
   7.69266495157823       0.574158843151107        1.78930059046377     
   5.96886280847109        2.94114866851802        1.23874237369682     
   3.70143848924706        2.75465897051841        7.43586095934312     
   4.10591722256306       0.495895532591589        1.11532191024199     
   1.91219981458572        2.39712346255251        1.68107844163243     
  0.181117105612745        6.59026489436350        7.18467767006295     
  0.157414959163917        4.69871246184749        1.16723896172496     
   5.88606140447093        6.27911656724757        1.16733340693852     
   3.43537044697152        6.14750398557551        7.20721999562533     
   3.60084066552947        4.59449930344664        1.68311245610494     
   1.73805543956916        6.67560379473722        1.73225831402553     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.017132768451     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.597436799788701       0.260860115808373      -0.144505112963827     
 -0.126879282786642       -1.23344190939100       -1.08564174751156     
 -0.665990476198875      -0.482156915891817       3.115684004326902E-002
  0.264814157463242       8.290191118583272E-002  5.376144118319829E-002
  0.468343130358723       0.523435886749792      -0.949010846021201     
  -1.37854761841213      -0.878031079926010        1.84055425849018     
 -0.303179025061179      -0.752544615363160      -0.103492891418711     
 -0.859520109144472      -0.215805387189701       0.974525522064420     
  -3.47952358475385      -0.481918374659587        1.41721430175006     
   2.06169334358189        1.66515686520674      -9.144897657818943E-002
  0.867300943222058        1.17465427966078       0.228539450440241     
  0.726700504755006       -1.77860601743990      -9.241461023094703E-002
   2.07602022393942      -1.026492240087104E-002 -0.341982804485567     
  -1.15062040648807       -2.04169682278816       0.818366778518371     
  0.928834593190459       0.516689692464045      -0.757115418155584     
  6.583425822853826E-002  -1.18898978752512       0.890426215224211     
  0.358568674890639       0.749539033281476       -1.92391952325400     
 -0.248936048868940       -2.19857807256926      -0.728737374750609     
 -0.747769759907176      -0.311962810635151       4.788551152586317E-002
  -1.01551750111950      -0.299944299593577        1.43829749669846     
  5.386229157348818E-002   2.24710978728592      -0.364342538168353     
   4.09130220236181       0.773214257154488      -0.584715321614042     
 -0.855880691462581      -0.410159228808099      -0.548213688626618     
 -0.454672661150692        1.24783551421839       1.163966592206039E-002
  0.743618074197437       0.537712450767593       0.180590584334013     
  4.486913322797148E-002 -5.989602056823887E-002 -0.647699474875517     
 -0.969164601115413       -1.10590563388164       0.208438338587291     
  0.414871540186669      -0.471523322957364       0.452043039768518     
 -0.240025828961413       0.989910881470126        2.07537752200281     
 -0.822804842648889      -0.472200319506761       0.361979630201156     
 -0.975331350389936       0.527994069980416      -0.606198156597159     
 -0.625312167510655       0.243189208903902       -2.72561708080170     
 -0.168296561127943        1.20863660529701      -0.229996155207580     
  0.407836470047386      -0.278387457312608       0.362380402155189     
 -0.241981845398742       0.557179510455862       0.435909748857241     
 -0.477993753038820       -1.40848545850154      -7.417874989578599E-002
 -0.184537583624984      -0.350252723712224       6.641664929071348E-003
  0.146847971898900       0.469856349523574      -0.542448826287311     
  9.933886584249572E-002   1.71089804973696       0.514476461785409     
   1.56949849147144       0.956823768424388       0.203525010118195     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8301488880751        4.80195714450079       -6.51573450131171     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.60144022431306        16.9228818109544       -9.36517618340875     
**************************************************
     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
--------------------------------------------------
  3.368996995806169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15356953509935      -0.149618113871653       0.347778192145014     
  5.033891948595609E-002   7.85033592776857      -0.159307681977645     
 -4.086032780182030E-002 -4.450393452722902E-002   7.86477557919608     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93722791324538       0.530577629498347        3.77198040406123     
   1.79847533150208       0.761760936999843        3.40126687358207     
   5.84099659315687        4.66993345192743        3.16930543709805     
   6.04001379354145       0.511804945040155        7.61034379631895     
   1.64403583258162        4.61834598563343        3.03579733770565     
   1.99682938884382       0.850200731468031        7.31506265337726     
   5.71809346388211        4.57995184806782        7.16740021821576     
   1.75781391062778        4.59648767568747        6.99737513995098     
   7.96520598014343        2.52246356264071        5.38635509781873     
   3.82077781980299        2.56490801008086        5.30123858360410     
   8.09913840638226        6.38398081471369        5.43574993296523     
   3.89111144362138        6.42773701274793        5.25319620976408     
   7.82507898973450        2.67709912894755        1.55831876546608     
   3.92246665313689        2.60283718942973        1.44418848242039     
   8.05885616524980        6.58363553255101        1.55839103418385     
   3.86815465501575        6.57436868463614        1.30189008306657     
   7.52229439781336        2.62869989069510        3.42820737207829     
  0.157981718209951       0.540052799660306        5.12453584673682     
   6.13049970147546        2.08599914977919        5.75644519451370     
   4.24156445634530        2.18639255717034        3.32818336280360     
   3.41014619015086       0.664757312639903        5.43578618071282     
   1.96904191735315        2.87730369173058        5.00824245408181     
   7.56816770127213        6.55769710781171        3.48070290108336     
   7.64481480229639        4.48783511669114        5.61083067702870     
   5.99873614003429        6.79096605412804        5.60344293505418     
   4.37309772264296        6.52889821949443        3.12690881491261     
   4.28536389302738        4.43360994319680        5.00457474349694     
   1.98297657673570        6.23037189158678        4.80582365914385     
  0.166704762921827        2.39818551313791        7.31653937989842     
   7.72466725096070       0.585863012112538        1.77236192589048     
   5.80716413380240        2.87618550158952       0.937055658816723     
   3.61742545100863        2.82603629847425        7.27481246703250     
   4.15999776733721       0.697927917258512        1.03401738902992     
   2.15518086581760        2.55289395958927        1.80466026394708     
  0.362095852565250        6.66932694556052        7.07829133166049     
   8.16439033147167        4.57688219593054        1.56332404349164     
   5.92140482241586        6.25868433571144       0.954824622273744     
   3.58538634569470        6.19338208146445        7.31962721475314     
   3.67866592189305        4.59029703930105        1.70477742845314     
   2.07262187449812        6.85989047406195        1.76584681747367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.366600949332     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.259871176417192       0.353405043967971       0.196787181451664     
  0.642219503391599      -0.246828865086331       0.693527567595989     
 -0.276310317926936      -0.380545371191783       3.609499081934932E-002
  0.921802146200243       0.477308396869663      -0.697005333899695     
   1.12136949097932       0.300577135033908       0.582095852565201     
 -0.731390071083621      -0.911358958694632      -1.101023243258707E-002
 -5.658967071697591E-002 -0.650106940026772      -0.516892451176951     
 -0.221686581471657       0.247072743386253      -0.106184825879306     
  0.488004717175660      -0.466694580044122        1.33975120769679     
   1.23044706511914       2.219220059245864E-002 -0.460209658889460     
 -0.720553739172570       0.412263664366507       0.402777551386054     
  0.442115878118216       0.718248146188001      -0.494235489639836     
  7.395467893255291E-002  -1.91759575211971       7.736437400623054E-002
   1.70413773210768       0.913217776685375      -0.491020389346565     
 -0.243581165833315      -0.739006247970898      -0.816752585924701     
   1.72896842106610      -0.725465868226752       0.344816575453129     
  0.266880485212319       0.597800816476617      -0.885304209772467     
  0.532142244036806       0.804152443315512      -3.088119013254413E-002
  -2.80163859405318      -2.862046239058677E-002 -6.502467307224898E-002
  4.208255659615905E-002  0.406870057992390        1.57468767069426     
  0.268060866814194       2.804290464325673E-002  0.133508926827151     
 -0.332293689863479       0.515204175528807      -5.785017024648626E-002
  0.490469296254748       -1.33607237549283       -1.41027357815201     
  0.674891860285288        1.05794195512920       5.605721846745255E-002
 -0.882073161467394      -0.135880335401011       0.359756242950221     
  0.376558682707211        1.43136161290849        1.04298321808102     
  0.366381202897550      -0.433675813609849       0.606944475611767     
 -0.891101206374735      -0.870523415479624      -4.433018925186233E-002
  0.643414142909178       0.786480437523510      -0.282247957437004     
 -6.742975516392040E-002  0.675372597610006      -0.103720522633275     
  0.270238011024074       0.178510578352297       0.886084844699775     
 -0.866699169551281       0.409904201072998       -1.40391909382098     
 -0.811437196527190      -0.745867518731271       0.145866355840063     
  -2.42496671083842      -0.776500169931530      -0.314447246182704     
  0.121829139702299       0.133317516212387        1.37762650559847     
  0.606735107523774       0.465329225228178      -0.296198502259023     
 -0.305462662484018       0.160014401179867       0.329350981718997     
 -0.553593047910405      -0.201890007786487      -0.716679256716429     
  0.153632901530389      -0.226489017128166      -0.385667589409321     
  -1.19755737942150      -0.274763557578367      -0.650445723538831     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.0182555941694        45.1374880681885        34.1445422425945     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.40128840045484        17.6890269466325       -12.0241785411852     
**************************************************
     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
--------------------------------------------------
  3.422046138106787E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15169532349409      -0.149258371159360       0.339341008605020     
  5.038671135080770E-002   7.85028214430600      -0.168636020694235     
 -4.086553663516787E-002 -4.450960784387749E-002   7.86577817284826     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93755360602884       0.533693312324952        3.77131035786803     
   1.78247074243230       0.765873783089087        3.39137482785779     
   5.83415777181712        4.67476105235272        3.15222114695899     
   6.03670136600846       0.506369233213021        7.60744516755074     
   1.66550913275084        4.63248963177685        3.02086913813752     
   1.98565647580865       0.839881477286008        7.32632380305857     
   5.70623401643389        4.56630058241891        7.15548992035703     
   1.76537099950566        4.58182562733931        7.00334669305638     
   7.94497560934601        2.52406406437419        5.38445663754537     
   3.84040710714752        2.58811167773054        5.28761136490124     
   8.13064155290421        6.40863072951502        5.42827364460531     
   3.92528428680971        6.40627570492939        5.23577522658108     
   7.84096678296083        2.69067249366170        1.52762998715178     
   3.91182903001219        2.57377395001315        1.45104572976264     
   8.08834360663646        6.61446483023570        1.52621562749716     
   3.90530974346350        6.56658478186836        1.30991065798067     
   7.54366004298726        2.67233773221601        3.39866058554416     
  0.191164781758499       0.554807298553251        5.10797855749401     
   6.10508146229728        2.06330747197925        5.74028534915379     
   4.20569422876255        2.15847773876089        3.34109737355362     
   3.41881728358914       0.660488611070629        5.41567522624496     
   1.98056836149551        2.94304098767123        4.97995270923836     
   7.56567455314474        6.54911080873303        3.46164367960106     
   7.63251457780244        4.50502997234203        5.58250905896787     
   6.00261604970009        6.81276104513252        5.56787438485129     
   4.41578084582965        6.52329208353095        3.08515206784953     
   4.25562278274371        4.42870443785261        5.00605488970388     
   2.00532656375135        6.19363202038542        4.83110112512558     
  0.203763706344594        2.49221678956664        7.34430464262732     
   7.71964384692139       0.593675854310498        1.78375868555737     
   5.76821742782500        2.87664374667145       0.898783124814828     
   3.56483680544295        2.86223146363466        7.22431563374050     
   4.13457404402072       0.773981433974476        1.02896875480405     
   2.14583600525492        2.54897339414828        1.81773411027004     
  0.407203876101956        6.69856325587925        7.07626859489822     
   8.15026439980625        4.56714459824712        1.56354404673060     
   5.91256447637810        6.25607593832700       0.932190531673416     
   3.59895954218999        6.20218649397794        7.28296513816650     
   3.70797548089053        4.61709376310947        1.70639920106420     
   2.12085171383704        6.89801214115147        1.75251216535327     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.797911921800     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.289452687828798       0.477479451898401       0.141396842340465     
  0.965381636398735       0.307964435445649       0.979483763682214     
  0.201138797444868      -0.636439612999309       7.693052730758558E-002
  0.587508887737098       0.561098633472209      -0.689702937493075     
  0.842388203908955      -4.895231629304146E-002  0.991268599362177     
 -0.212698231353586      -0.705668700682544      -0.399930810228211     
 -0.135776801338436      -0.627656825711191      -0.536178643310022     
 -7.447121938302580E-002  0.109834774533417      -0.473491376381718     
  0.587256740115759      -0.203324311876329        1.17962268951376     
   1.48767220590254      -0.822103935352803      -0.529592769869249     
 -0.974720483611368      -8.797911639341974E-002  0.186230129610207     
  6.151705282101683E-003   1.09194325172560      -0.374915672589693     
 -0.283887782067628       -1.71896432870147       0.975978254478733     
   1.53275188806429        1.94893778378213      -0.434243145315679     
 -0.397712160262643       -1.38899473825559      -0.484190803891461     
   1.34428108397575      -0.491542193215538      -0.830882028817470     
  0.118020479740834       0.306258314000168      -0.405626846154145     
  0.294482684776172        1.05433375738797       0.244587419453066     
 -0.796440497690169       4.722928514583441E-002  0.101102312172818     
  0.538026989412994       0.369293350051226      -3.076176576419580E-002
  0.235423838171968       0.391223122166965       0.300954914967891     
  -3.41572584147416       0.646627932383352      -0.505631315672442     
  0.681858408782247       -1.15521762336142       -1.23087501663761     
  0.532299781459495       0.773333312230265       0.183061497990209     
 -0.896201390496746      -0.187236344460260       0.461339332504826     
  0.304118376023608        1.59728712665651        1.75447986758816     
  0.821780054984879      -0.328148448212155       0.382756107438478     
 -0.738416236915870      -0.586688363519223      -0.170426678750389     
  0.668169296310892       0.209820708991330       -1.16756158513556     
 -4.698466516752491E-002   1.07277150656222      -0.351114335857927     
  0.489347120896286       1.628044947839753E-002   1.01558059760770     
 -0.602583861090100       0.284811754292949       0.564811860992936     
 -0.537675693691956       -1.92566646714405      -0.139802851967216     
  -2.08029350111565      -0.599897155871139      -0.548931322796238     
 -0.124905115493153       0.250097624014376        1.21119293078938     
  0.651822490998338       0.922665846394087      -0.442495435597085     
 -0.196399717391264       0.341896265310941       0.253367859013058     
 -0.326712326112486      -1.627566205376299E-002 -8.794484120722089E-002
  2.383931582263422E-004 -0.804704631889797      -0.453981903403441     
  -1.33139769346869      -0.444259419786000      -0.714845322118575     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.7748136765635        23.3394013317773        29.2894125848179     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.02926250260976        24.1471668726900       -10.6665936609012     
**************************************************
     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
--------------------------------------------------
  3.422046138106787E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14042870639602      -0.154758176054953       0.276347917922136     
  5.083691122352727E-002   7.88751222567593      -0.210376441549664     
 -4.097913049497322E-002 -4.463333112195154E-002   7.88764266250407     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94339951609847       0.557985661596646        3.76797347380378     
   1.73556868204983       0.801772901959764        3.34881241682759     
   5.81761129513460        4.69164294796893        3.05683388589158     
   6.02310973159402       0.484811002639793        7.58817973079284     
   1.79314305777264        4.72970596607450        2.95285593605045     
   1.92367372770533       0.777770974466165        7.39237210138828     
   5.65296607023264        4.51399833285402        7.08393706254791     
   1.80428819324876        4.54416562847332        7.02630438890325     
   7.88540669115049        2.58759052267210        5.41534732926062     
   3.92086951665275        2.61864574043711        5.20858713625206     
  8.789151484952930E-002   6.67717745318006        5.10431743031847     
   4.04578331127029        6.43784873728896        5.13256958717116     
   7.90223098558210        2.68722770434549        1.45296863608454     
   3.88548846905222        2.60445156995691        1.42907081392081     
  5.747172358880497E-002   6.82788695999287        1.06361006129097     
   4.11520324807154        6.57706493139723        1.27591208392658     
   7.58084622188687        2.91554588436503        3.38153124108142     
  0.335501677000494       0.893455506648828        5.17279035503050     
   5.84586471337941        2.04047048050599        5.69947069730130     
   4.15647254565004        2.17845810338611        3.41639401847826     
   3.51008539382038       0.602327804417940        5.40318203753014     
   1.65357989168626        3.27197472563764        4.77039004034338     
   7.74952000225162        6.40695950669730        3.25404861422366     
   7.62368360094867        4.61434977744933        5.53572475140159     
   5.90909352713296        6.88075125418868        5.49730837939309     
   4.60816269561530        6.79120388704027        3.29734309235058     
   4.34428647984951        4.53878974736477        5.01497885797683     
   2.02781146870713        6.04407078869998        4.93034504928389     
  0.430133307776893        2.85735903103952        7.11513373789207     
   7.68918127979164       0.814823626319926        1.67221525176230     
   5.77383849595118        2.87750952664875       0.894070075031012     
   3.33912842485369        3.03396276160149        7.05570615409320     
   3.99371944396994       0.684350560464310       0.898876704521562     
   1.80494955376350        2.43558289387432        1.70455671449526     
  0.542099828781907        6.95934558657588        7.14442031495070     
  6.740271810486985E-002   4.88223118510508        1.14987571999452     
   5.91324836979079        6.35000924983685       0.843955392095068     
   3.70765463834837        6.26666144480116        7.10348361434489     
   3.82250644425586        4.51440531958279        1.63417448509945     
   2.15799954242196        6.97611227150675        1.55984895235035     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.939238151135     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.28746694435982        1.45945514092378      -1.052797826310757E-002
   1.34826137351270       0.713352931369227       0.473712821558840     
   2.17182711055673      -0.908783849295666       0.394949398491961     
 -0.553573963855922       0.822507460076191      -0.384250407836406     
  -1.17100047263025      -0.520073267669495       0.879452716509261     
   1.31198938787386       0.827878975775336      -0.635834975230741     
  0.436701365938022      -0.172267620524017      -8.791580416097698E-002
 -0.585905591290517        2.67843508182157      -0.937888485700831     
   1.00019617998990        1.66076573063813       1.761704328501982E-002
  -1.56201235471637      -0.769575778438427       0.673909186610064     
 -0.932796933217101      -0.316583623901203      -0.238229060465104     
  -1.93348667005040        1.73209925393791        1.64578783809731     
  0.439236129456457        1.25664721142709       0.215853224466559     
 -8.726613587138898E-002 -0.558861569766890      -0.976770761089713     
 -0.842853994679322      -0.623232137058481        1.27186388321969     
  -2.43172725224047        1.00229755959289       -1.01100727392846     
 -0.710470007424311      -0.277612597064872       -1.10852260324553     
  -1.05830254572922      -0.779800639884026       1.304387768143085E-002
   1.82750204681173       0.551628694328046       0.476989626431765     
  0.351880856757750       0.305276344209951      -0.361380642013204     
 -0.612541765049835       2.492317377487281E-003  0.338410761064841     
  0.123864430625727       -1.16105443811659      -0.123851672493166     
  0.140835126311991        1.05615996405859      -0.222965976121882     
 -0.968861745241909      -0.773386506921707       0.626662862641287     
  8.676395589837559E-002 -0.153332998784137       0.449648190261983     
  -1.51005430588755       -1.32438734640835       -1.32548047438747     
  0.644327956392585      -0.238261712345354      -0.658843597439520     
   1.39051987032654       0.876510489680757      -0.676565653349962     
  -2.06229427719552       -2.26630056374441        1.74858777488692     
 -0.178377989362272       -1.88188079910538      -0.271167183439822     
  0.357053865763772      -0.102480864179136       0.143039407177601     
   1.94130340071366       -1.50118280069344      -0.186733423782378     
  0.822652291902761       0.719682575566518       0.399537243805492     
   1.54217315251363       0.306260137981084      -0.451344400898002     
  -1.55435618449446      -0.618644270866608       4.335798821404087E-002
  0.265767249676398      -0.832293418445777      -0.798241622608270     
  0.896815968020717      -9.098261421204358E-002  0.397644271328559     
  0.499441578982243      -0.272397961658414      -0.102566933303508     
 -0.191759143933430       0.836758028417160       0.128499386541131     
  2.663106823447978E-002 -0.687818858206781       0.231670117652342     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.37493587959778        28.2048626451279        26.2935957072306     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.22626587973887        18.4955561900606        4.69343474135604     
**************************************************
     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
--------------------------------------------------
  3.422046138106787E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13958638787274      -0.151887277630762       0.262520795199504     
  5.092877556593738E-002   7.90077135483502      -0.211971656997202     
 -4.102082112670054E-002 -4.467873940046636E-002   7.89566725457029     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95124560943850       0.569039005776806        3.76847066196640     
   1.73592617359301       0.813969942033275        3.34510005369315     
   5.82639760047311        4.69388960878218        3.04412996187787     
   6.01953740391602       0.487954547739509        7.58706029988780     
   1.81286139060386        4.75103973649010        2.95094569028337     
   1.91963551817940       0.768854730523051        7.40585167783863     
   5.64739082325800        4.51301387172934        7.07413343451897     
   1.81255073753093        4.55323559887502        7.03230696176478     
   7.88671027366012        2.62614101884077        5.42216590459826     
   3.91887258031459        2.60808061558938        5.20342877013152     
  9.448559164095822E-002   6.69516804617030        5.10619302522982     
   4.04122653558143        6.47676192261739        5.13012979929925     
   7.91697020345729        2.69926148315697        1.45232426721759     
   3.87608789714201        2.62822154062010        1.41766707048824     
  6.817793819376418E-002   6.82832201645954        1.06233220177216     
   4.13227808995698        6.59717874090428        1.25808859214406     
   7.57645837654883        2.95477299609383        3.38993961045613     
  0.316478367294183       0.929960291624130        5.21199805626035     
   5.83428575211023        2.07377321969239        5.70950531652169     
   4.16718508504050        2.20784337803198        3.40122193076217     
   3.51922300366822       0.601858423852964        5.42037822857702     
   1.58352567819225        3.29114387704108        4.72162133840726     
   7.81607659914583        6.41933365794747        3.22400040821897     
   7.60600648191093        4.62089495894418        5.56697588412051     
   5.91852773190558        6.89773490307908        5.51267386909688     
   4.59426544162415        6.83246211700030        3.34221065639581     
   4.40664683304735        4.56286932551654        4.99975996191485     
   2.03790101385953        6.05538847265135        4.93455425866319     
  0.416445584670576        2.84941596316496        7.07829748961231     
   7.68385139154999       0.819293115915936        1.62080014847313     
   5.82216689956874        2.87069324115408       0.921122358528423     
   3.36024931465555        3.02052902085513        7.04332549062632     
   3.99902216448577       0.637191666246560       0.871778343046695     
   1.76517946514153        2.42937404591792        1.64886034938411     
  0.513179687623235        7.00586843507325        7.15269884412020     
  8.976800795513075E-002   4.89430782963190        1.10115848732139     
   5.95594585510789        6.38117678072607       0.841820616243367     
   3.74653133595008        6.27746386844858        7.08113624918606     
   3.83930088099316        4.49111455445518        1.63352351436400     
   2.14422171776378        6.96262870953492        1.52290908197030     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.933553440707     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.34288491053978        1.38384076777263       8.586450440189787E-002
   1.01502174982585       0.525670662806229       0.562035071598761     
   2.13545391651128      -0.726831253484310       0.490107734243965     
 -0.293189695906329       0.782002154446243      -0.459060610715498     
  -1.29943516209937      -0.299242994630177       0.784133974110606     
   1.17344518079708       0.809911120318782      -0.693110958990171     
  0.683913406163442      -6.255868211889061E-002  1.447254687719345E-002
 -0.679818664815712        2.49989119118688      -0.976005933256984     
  0.737750959919156        1.62810042562552      -7.962419732453675E-002
  -1.22551160453048      -0.394596787532110       0.634142828265462     
 -0.933096854672995      -0.187912698316741      -0.152824281400082     
  -1.52211083907100        1.21676260181235        1.96457697958748     
  6.947599042046985E-002   1.12509777477814      -6.303766909370576E-002
  0.318657920333114       -1.41119601466607       -1.14367999285912     
 -0.908244522499329      -0.392374999949245        1.04660379420338     
  -2.27281348854623       0.845704795977243      -0.848493882047130     
 -0.706103795727840      -0.469481722166199      -0.819093313056086     
 -0.803214133612834      -0.561369209061523      -0.590264258987750     
   1.82656079431948       0.453795092728178       0.301470483721685     
  0.165928721966309       0.121318200936192      -0.276463435284740     
 -0.731829528135425       0.180430128429596       0.166741043050919     
  0.835211958010299       -1.12938839973786       0.100458836229668     
 -5.163574701812945E-002   1.02053695528559      -7.795769507619502E-002
 -0.980063910069266       -1.18117845289502       0.560081009173510     
 -6.027455637136900E-004 -2.881497112519648E-002  0.176691849704356     
  -1.39073043590564       -1.42273830038213       -1.93172802098667     
  0.126626853351066      -0.409499008499598      -0.629743135141794     
   1.49941922271216       0.756600076544513      -0.661102971273101     
  -1.76655408097244       -1.88162479266759        1.63800104232923     
 -0.102289921682105       -1.50942093725674       0.105373437554666     
 -0.130091333105614       3.912600127073870E-002  4.840847655500385E-002
   1.56324009485612       -1.17419316033217      -0.142187251967228     
  0.668730821691539        1.34717396573594       0.684576508021770     
   1.94281516790352       0.247851835554410      -0.140462418938708     
  -1.37839620732940      -0.843781336045536      -9.719168498389876E-003
  0.335748970282967       -1.24219506820523      -0.589168266720306     
  0.499252106544577      -0.232505530334803       0.551082293985722     
  0.221258165640075      -0.459134835319501      -9.427396642593910E-002
 -0.260697428635066        1.48052033226420       4.089892550047431E-002
  0.251889234520549      -0.442586745097087       0.420279055372753     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.5534403024593        18.9337998709046        21.0235004119538     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.71117783075628        18.6420332656241        4.37372775147205     
**************************************************
     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
--------------------------------------------------
  3.422046138106787E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13867494481313      -0.148042995478160       0.247694412718876     
  5.101984496116807E-002   7.91489842306610      -0.212351759248786     
 -4.105811546149707E-002 -4.471935935442713E-002   7.90284564958949     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96204161950735       0.581231116887891        3.76733831103617     
   1.73879857624789       0.827790466067486        3.34345712159403     
   5.83826157005362        4.69632227451288        3.03137427997131     
   6.01591554167427       0.492786252323518        7.58356464279318     
   1.83037455400873        4.77306683763294        2.95190245682689     
   1.91848747551778       0.760407008700242        7.41918940877554     
   5.64306600933988        4.51487239655766        7.06333821454838     
   1.81938874709887        4.56647110848625        7.03500634079203     
   7.89151813748309        2.67370169171523        5.42551483960302     
   3.91205739229865        2.59532070214647        5.20114489139750     
  9.710660065113569E-002   6.71356589125517        5.10854474545104     
   4.02924280195940        6.52229817063346        5.13231137639134     
   7.93221732270827        2.71670723656494        1.45014005207111     
   3.86700979392468        2.64600881204261        1.40174776809399     
  7.513432196267532E-002   6.82703033502546        1.06624273406683     
   4.13887150309884        6.62158142258230        1.23662115114161     
   7.56414340990273        2.98899922391336        3.39934085550141     
  0.287653095945991       0.947855988707163        5.24359101255753     
   5.84586991629011        2.11220288506975        5.72232834537819     
   4.17908399246629        2.23993260540572        3.37371621381095     
   3.51800226203494       0.603624593222979        5.44029620046412     
   1.52534852137062        3.29571416205044        4.67415330047448     
   7.88135318955900        6.45163007366487        3.20165149778936     
   7.58095488006826        4.62080634228596        5.59994591011769     
   5.94479611037590        6.91472568452288        5.53446475622920     
   4.56714122348887        6.85471963674701        3.36365162036699     
   4.47237103758701        4.58326797422112        4.97750529582499     
   2.05582007488365        6.07800555629142        4.92976161463969     
  0.376155310429282        2.81704267885026        7.05919575614783     
   7.67670961004207       0.802779589335140        1.57007648291921     
   5.87972954270556        2.86802439335264       0.950229411681510     
   3.40585704564526        2.99073037145405        7.03375070451002     
   4.01149432706209       0.615726803531052       0.855830307494792     
   1.74437901971837        2.43037918529267        1.59063866522821     
  0.460723332822708        7.04248171242367        7.14753959162976     
  0.115601526125061        4.88681356246534        1.04174496144837     
   6.00737037239348        6.40930059298559       0.846265202530670     
   3.78219376476979        6.27999583100192        7.05831692083888     
   3.85206724793790        4.49394368249491        1.63423488754982     
   2.12792625101818        6.94269402524069        1.49372381117761     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.287431215707     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11180879121789       0.932438319371571       0.146345632268259     
  0.741822390784372       0.142286182479388       0.592331642696582     
   1.81519670346600      -0.437612800780390       0.535824923294549     
  3.733649143347845E-002  0.575128459165613      -0.530176361027865     
  -1.20154428765987       0.160904026697657       0.582027675330471     
  0.904893385124822       0.475888015058110      -0.751516955450697     
  0.779367442513118       0.195773410015221       0.162394744116003     
 -0.614031954112559        2.07742438736906      -0.982108645058938     
  0.635827480060140        1.37850116918454      -0.188608178511056     
 -0.614712514571714      -0.121272666936316       0.371231914402769     
 -0.924767375821345      -0.207203628718609      -0.136739385262649     
 -0.854987810884128       0.603029522917633        1.94933502420864     
 -0.447124580526782       0.293291332062511      -0.450564630102281     
  0.683403967439086       -1.73836194556199       -1.15510988199188     
 -0.962805341017580      -0.209785804123391       0.572755173284244     
  -1.86320333941047       0.561119820545838      -0.588538055420423     
 -0.609536673782988      -0.683134242724424       0.635517974352236     
 -0.564788876610249      -1.130696655256626E-002  -1.13594780585798     
   1.95792718675805       0.396871263913689       6.099925269287310E-002
 -6.108027997673567E-002 -7.396848648709418E-002  5.189044831550772E-002
 -0.775298239739364       0.802999724164279      -3.828178924178838E-002
  0.935869190783341       -1.16168130308285       0.527666104247243     
 -0.177235128852533       0.829043241458855      -5.482354007936649E-002
 -0.672433916242217       -1.48175922251912       0.458125770829470     
  0.115755217766204       0.173876410333671      -0.109247432906858     
  -1.00532540929930       -1.06935350761408       -2.01315077243121     
 -0.430379012492630      -0.901291976037935      -0.518020362040535     
  0.980449712172297       0.483680146459995      -0.587669678448266     
  -1.15776007732043       -1.15248108615546       0.270390899945312     
  9.467897126783793E-002 -0.331072784334484       0.510952181340728     
 -0.136858626387463       0.189040412295711       8.149842429370655E-003
  0.819059524129467      -0.578635355379850       2.123376834565776E-002
  0.375761633567799        1.53968428864494       0.840282229405040     
   1.65102878350086       0.235023389413578       5.772396081011553E-002
 -0.922526255092524      -0.871814364747336       0.269792096774638     
  0.410912846889673       -1.70814819306789      -0.240954935863855     
  0.149961047912210      -0.323276421112842       0.620461028134937     
 -0.169223279886144      -0.586779210304145      -0.129672053761030     
 -0.327899863308935        1.72741126909569      -0.114515044744643     
  0.271986219658644      -0.120926378264123       0.482121741990230     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.89218592481017        4.58298394394516        17.3872286207767     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.89890581256447        22.4118420485508       -1.00487157514789     
**************************************************
     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
--------------------------------------------------
  3.422046138106787E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13577801014273      -0.143877371662788       0.231972451619062     
  5.110768441902878E-002   7.92940814147049      -0.211638079483734     
 -4.109666806563961E-002 -4.476134978043437E-002   7.91026623566713     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97319571886592       0.596090247061288        3.76619511212747     
   1.74176723800903       0.841145773742101        3.34348369081669     
   5.84963808830043        4.69977781719378        3.01971639800001     
   6.01082746975407       0.500438491348029        7.57862669937897     
   1.84631396259766        4.79553667652233        2.95418666927146     
   1.91947155476472       0.752721976850156        7.43197418343620     
   5.64014753176623        4.51856465641792        7.05224717882193     
   1.82465853157740        4.58322683977390        7.03678737252769     
   7.89471260667942        2.72701631165054        5.42399689467767     
   3.90067491731561        2.58172280052992        5.20137106838433     
  9.450729047919994E-002   6.73083973994357        5.11220020627143     
   4.01184455899727        6.57142733314599        5.14043717462205     
   7.94303584442607        2.73705389678387        1.44359111745319     
   3.85926557993965        2.65546662227944        1.37989587273486     
  7.806500724763665E-002   6.82411563136735        1.07353844815066     
   4.13545388638863        6.64975925528791        1.21461755111326     
   7.54236421081828        3.01741664064937        3.41243814761770     
  0.249134367523435       0.949238368185530        5.25981989859972     
   5.87685682379063        2.15828007267433        5.73655564521675     
   4.18854405608398        2.26626788610390        3.33947603551118     
   3.50582275938851       0.611193696522376        5.45942270317526     
   1.48281331677336        3.28314445719433        4.63360548632601     
   7.94590671187451        6.49952453092353        3.19276167908814     
   7.55367604842999        4.61826529800285        5.63572587948527     
   5.98190686367223        6.93391286582042        5.55646801461520     
   4.52525824080184        6.86127482191492        3.35693650190495     
   4.53356606691236        4.59318356789519        4.95329946925149     
   2.07809615666958        6.10515674403296        4.91969041259714     
  0.321174307686428        2.77645817120068        7.05378847790772     
   7.67057743133342       0.774649513971474        1.52757013626483     
   5.94089249283272        2.86924564261413       0.977838709694996     
   3.45859734461973        2.95356469943451        7.03225530935062     
   4.02765696738054       0.617546157543803       0.854188980022081     
   1.73413093388982        2.43796790127369        1.53557872136226     
  0.398872830033218        7.06198432596533        7.13124997988427     
  0.146936652838183        4.86075025489989       0.983091046292227     
   6.05394219329288        6.42583286809893       0.857892361304902     
   3.80988636588791        6.27417761984854        7.03707241791955     
   3.85707274849729        4.52506614209089        1.63475511991938     
   2.11480547933840        6.91751366158146        1.46841727639159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.774153734659     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.945550198099088       0.679288906342766       9.929565544016904E-002
  0.409732914179324      -1.812462739099548E-002  0.614246527280954     
   1.52433552810846      -0.342421285728598       0.436189558826904     
  0.511469074812028       0.582826218245953      -0.480961940168608     
  -1.03053743494108       0.266869911373698       0.351922197376282     
  0.378680290609849       0.341956303705542      -0.785128192674750     
  0.905044468672262       0.238339766791655       0.377944101437155     
 -0.755197934530737        1.37800281911484      -0.856799806199431     
  2.970377594800998E-002  0.461361296611555      -0.193435581338559     
  1.992187659732779E-002  0.110686904517441       8.493365225654434E-003
 -0.972537664444403      -0.245103469213809      -0.106317316845151     
 -7.740703442795165E-002 -5.588932369437592E-002   1.48565735975865     
 -0.728187918119363      -0.564909616269432      -0.777607449803437     
  0.858252716687434       -1.52595156152672      -0.978581005844362     
  -1.05749229577382      -9.277899440967932E-002  1.145015540939527E-002
  -1.37776466915808       0.204290207491794      -0.339563385536086     
 -0.551431519862047      -0.743471310333971        1.33269352214810     
 -0.235276667935230       0.107314763647234       -1.52504517749155     
   1.62482339413882       0.260651953034129      -0.178906689161009     
 -0.244082785161115      -0.248092977764043       0.602013639195780     
 -0.716652317122779       0.997375725543503      -0.183627562387265     
   1.42164927846918      -0.966275693230246       0.753818684466369     
 -0.248436103615858       0.536387522440311       9.656583484138168E-002
 -0.109154872243883       -1.03586424413981       0.247119077631528     
 -0.225530269493497       0.244575200171673      -0.507221521742867     
 -0.606871773265059      -0.526577984783210       -1.70186169030586     
 -0.964934896643161      -0.867749090771456      -0.294570077581233     
  0.567317778849168       0.317258289647572      -0.394533306653191     
 -0.296854101067367      -0.429252942389295      -0.571750953048044     
  0.271682555563638       4.803685601695661E-002  0.852606355475235     
  0.425747035905017       0.358034725417864       7.045706645143066E-002
  0.192408319911430      -5.618271967940382E-002  0.149475815106998     
  6.834714124137514E-002   1.25478436710005       0.796020534341618     
  0.703369660881847       0.309021455131172       0.216749587756767     
 -0.400464193116695      -0.839253909294602       0.508719278217367     
  0.519500672653824       -1.12415739422587       9.885405202172132E-002
 -0.414184658805386      -0.338621586593020       0.643558243369895     
 -0.470807960401634      -0.524891423715397       7.964294117307000E-002
 -0.318049872062612        1.68456898312737      -0.321687582455596     
  0.426278085183672       0.182410933513179       0.361152748435520     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.00748565731650       -7.66723100649127        15.2990547660465     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.22173075913634        25.1601635909978       -7.42075663452371     
**************************************************
     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
--------------------------------------------------
  3.609642350997143E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13369943662058      -0.139354553339139       0.215673891881041     
  5.119321353244576E-002   7.94450420430029      -0.209759831478266     
 -4.113617278021182E-002 -4.480437721867616E-002   7.91787008348529     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.98593211556730       0.612292718434613        3.76512373560506     
   1.74644540811249       0.853359411948498        3.34626111782681     
   5.86407210228750        4.70447286319003        3.00935261198693     
   6.00732533660061       0.510997512197991        7.57359469471745     
   1.86165117779119        4.81719854134916        2.95727566804464     
   1.92203566454272       0.747217031351929        7.44375067983427     
   5.64020787103970        4.52286819828683        7.04057446712297     
   1.82973588917336        4.60271812803746        7.03671424665108     
   7.89655169790024        2.77988261503686        5.42006585466799     
   3.89120491395339        2.56831185152204        5.20196578370403     
  8.479964878301770E-002   6.74617749142292        5.11637074977880     
   3.99547132698458        6.62145753399318        5.15509752467974     
   7.95166297173787        2.75599824794422        1.43537441705773     
   3.85586318972071        2.65730264491681        1.35236840411625     
  7.553254884351973E-002   6.82080720218784        1.07975557843437     
   4.12620766624645        6.67847983135293        1.19117165601765     
   7.51330282659663        3.03953255917544        3.42776128031602     
  0.210754318803666       0.940287031121896        5.25813825973189     
   5.92568451328223        2.20900866280902        5.74962606295579     
   4.19612693207290        2.28681796347881        3.30416025274574     
   3.48878421839750       0.627198653416859        5.47474218310520     
   1.46225971057246        3.25617942990687        4.60576038105842     
   8.00753341168400        6.55638111422213        3.19595242213931     
   7.52668896162516        4.61383252512904        5.67347293997370     
   6.02264447454171        6.95806178185535        5.56918410878405     
   4.47364651422891        6.86664432453661        3.32705266206731     
   4.58233018672699        4.59645585025155        4.92413327078173     
   2.10628323051197        6.13464193134210        4.90912358663122     
  0.264254660220076        2.73049740932236        7.06314948146949     
   7.66872044550062       0.741230437615490        1.49810013245667     
   6.00642527101963        2.87452238759776        1.01278337440134     
   3.51142778679767        2.92018078191852        7.04176125168582     
   4.04345995714220       0.639940619644435       0.859596834894922     
   1.73546367854501        2.44836382123463        1.48602464107232     
  0.330428210300743        7.06650016877590        7.11353237667615     
  0.186731868549484        4.82408440057846       0.924999310353864     
   6.09606497432136        6.43936080006905       0.883512789859385     
   3.82814105974658        6.26155795832268        7.02520033018374     
   3.85757829313784        4.58270224712152        1.63489544972575     
   2.10409459129164        6.89685938814185        1.44860240345368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.011816654245     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.762302267030431       0.426230497024541       1.201095218028876E-002
  0.211624731542535      -0.125481792449357       0.589936841146827     
   1.05150654163285      -0.151318281960446       0.299897187220942     
  0.929908174040981       0.588639214902703      -0.421995076050686     
 -0.732230205675877       0.282853577470616       0.204803883874722     
 -0.112797208471781       0.250100369298060      -0.787269631231074     
  0.832792370845495       0.239597178984155       0.603344419713888     
 -0.765059364314809       0.869329390342812      -0.687652132320423     
 -0.684837749889806      -0.739602724989992      -6.463309629132695E-002
  0.527097161519053       0.380815812826222      -0.288975474108119     
 -0.923060668161026      -0.189776426343085      -5.260303134673604E-002
  0.648411584173791      -0.574092364507238       0.604470302536364     
 -0.812398920778558       -1.07819744361482      -0.821594914015486     
  0.950082127683860      -0.823375769812175      -0.700257388097567     
  -1.12798379754424      -1.617225391108346E-002 -0.381319491363202     
 -0.921635167020130      -0.114170976611203      -2.023168646218967E-002
 -0.323207754545665      -0.793223720778546       0.998724555461606     
  9.611492799898191E-002  0.103818800537428       -1.69723048559227     
   1.07465050684636       4.832091027526975E-002 -0.340224418808167     
 -0.355298533295882      -0.378629582704966        1.06569170004790     
 -0.651759071437063        1.29578268838061      -0.255323468804751     
   1.91984024505170      -0.625634353053849       0.812755241695055     
 -0.299769680515215       0.182114131260835       0.208571086057900     
  0.551353376034898      -0.398520499237509      -9.984925383466851E-002
 -0.499774045472387       0.296926015062383      -0.780293621176007     
 -0.288172625730006      -3.207325780113045E-002  -1.10469015535685     
  -1.28081888937821      -0.967221205935632      -9.653747439925845E-003
 -0.157148314145139       0.155420462889121      -0.170563274940473     
  0.351839345626276      -2.439123250151287E-002 -0.678866393473144     
  0.423431052374499      -6.866295215709556E-002   1.06323735510492     
  0.469498830289027       0.508856036145671       3.482623924618632E-002
 -0.262527358238715       0.322359342073027       0.206981453687114     
 -0.191075306944978       0.836578442425230       0.643816523616896     
  0.191029306349154       0.276060812654841       0.449815312251121     
  0.118637764600832      -0.737732884882163       0.614890931924357     
  0.587102580879252       2.762763057232217E-002  0.413345481694285     
 -0.924704796319739      -0.337411406257219       0.561583885440747     
 -0.646854707592948      -0.359522530850285       0.429400967186110     
 -0.268844404008671        1.01108217052597      -0.557344438412041     
  0.524998989308256       0.439641668242073       0.102352869426869     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3578353783240       -13.6041965008162        3.78302384874125     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.98752295335972        24.7319927498583       -8.86780560500021     
**************************************************
     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
--------------------------------------------------
  3.609642350997143E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13316014926736      -0.134225117754461       0.198628854797262     
  5.127312659286382E-002   7.96086199261404      -0.205250688408829     
 -4.116535151632417E-002 -4.483615788788439E-002   7.92348639210379     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00119485082852       0.628505716972769        3.76315738930949     
   1.75241388515476       0.866147729634761        3.34917467732518     
   5.88135008143009        4.71075275869491        3.00003785793392     
   6.00672940609974       0.525257166985741        7.56532143092442     
   1.87655202791994        4.83895450325764        2.96179985263366     
   1.92550984118221       0.742793968174953        7.45261642645541     
   5.64343362290592        4.52797546327401        7.02956543266260     
   1.83424551572301        4.62551289992208        7.03544323396581     
   7.89628588703567        2.82902906188089        5.41119061793190     
   3.88508997794139        2.56055228223162        5.20075145646061     
  6.824064852327986E-002   6.76076313192702        5.12294117577821     
   3.98322272091732        6.67098789439530        5.17193840725216     
   7.96066702668357        2.77059425363279        1.42319539803743     
   3.85723085206128        2.65579515000097        1.32173297225713     
  6.717246367762693E-002   6.81902344341942        1.08728807609780     
   4.11325903621827        6.70657731733436        1.16886055067058     
   7.47999432315269        3.04782815644636        3.44430792006407     
  0.175459252769496       0.921711567485151        5.23271920492872     
   5.98351556448862        2.26606300039379        5.76017645572676     
   4.19467662688669        2.30445717880198        3.27452756052948     
   3.46664266561643       0.653365872816419        5.48409891735924     
   1.47260312455696        3.21930154182085        4.59032887030747     
   8.06956440639394        6.61945663339148        3.21389246736503     
   7.50762961579908        4.61731130544360        5.70892359788361     
   6.06660694259031        6.98795408536903        5.57020893624934     
   4.42008794091557        6.87769283647121        3.28101463970099     
   4.61554284297656        4.58842534843725        4.89486198099834     
   2.12721737699357        6.16850280264388        4.90090106103763     
  0.212795396573170        2.68243850921232        7.07967653020865     
   7.67414698733522       0.708814708245296        1.47893621012135     
   6.07347151837219        2.88887228016793        1.04848568688942     
   3.55848916214980        2.89657223966794        7.06299501177948     
   4.06056993718548       0.679585159124582       0.874429211407014     
   1.74372842400895        2.45971726615889        1.44407841474345     
  0.261526696655672        7.06020194509265        7.09794794197951     
  0.234252673991960        4.78523981612638       0.875241002908329     
   6.13484535392770        6.44772586000552       0.918920843769204     
   3.83636587511342        6.24281418581835        7.02071217069136     
   3.85531052390282        4.65301684762131        1.62492614390682     
   2.09329006728004        6.88470462996824        1.43175443443038     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.947423908001     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.617915872132806       0.266835946862017      -0.101820941922413     
  0.115073779589561      -0.197131278737965       0.595207680963171     
  0.495524552182128       3.492852851651691E-002  0.222417100627190     
   1.27209363466928       0.614155431121957      -0.367246858742646     
 -0.385252533035378       0.230786951623861       0.159975827894334     
 -0.517297613831829       0.273350659537132      -0.793124332276349     
  0.639086693375691       0.198769830791757       0.769637233291828     
 -0.671169358710849       0.478168048098906      -0.559214573615171     
 -0.916225345334189       -1.77853584915452       2.524826597552388E-002
  0.774532192663689       0.715007121242735      -0.411888788469994     
 -0.726447745757362      -8.498676047955868E-002 -6.688763093283893E-002
   1.14608470125905      -0.946413349782073      -0.273025384317732     
 -0.600756311952630       -1.39678398645228      -0.762809678019813     
  0.985172793339663      -4.845468969329186E-002 -0.373025556488849     
  -1.03364012587762       6.123475921326262E-002 -0.530563513176116     
 -0.535246550616294      -0.305545610351498       0.317034960951781     
 -4.608883580112433E-003 -0.799973900256795       0.713137683832518     
  0.311849145763347       0.265577943290536       -1.66752237127120     
  0.530805456406907      -0.252625049636262      -0.387250287226956     
 -0.376696391588302      -0.454940201131155        1.24132070783741     
 -0.552229319725998        1.62793728191026      -0.276913188507604     
   1.92224194327478      -0.276359627688870       0.819623344079349     
 -0.400695047510951      -0.179789561247916       9.682196732638781E-002
   1.09778248499583       2.128768778641715E-002 -0.408273216103283     
 -0.671359136256119       0.316378096556429      -0.899512294740072     
 -1.616959772454921E-002  0.341740831180641      -0.386945400658286     
  -1.38031228070509       -1.13073818560673       0.211902219958952     
  -1.02337087288968      -1.524518281567297E-002  4.051866497153396E-002
  0.780567925425619       0.154338931471217      -0.828641356863915     
  0.485372748124825       6.077893678353039E-002   1.12172435122946     
 -6.153046828608167E-002  0.581522092310703      -9.717686724446831E-002
 -0.498615705926923       0.536318222244674       0.146869220402586     
 -0.346721378940639       0.302025458769115       0.419971939193656     
  7.940504543113809E-002  0.147991080165999       0.648543712426568     
  0.559069987278787      -0.581999657062704       0.700492284187941     
  0.508434835647060       0.847761872464949       0.733197534038571     
  -1.31173414170328      -0.282814494926476       0.403146706386406     
 -0.674524304655970      -9.092664072952342E-002  0.699317417500532     
 -0.210414118031438       0.110255613057062      -0.698965569597615     
  0.538596051275878       0.634311496978766      -0.207907950244681     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0409706608218       -15.8859276906345       -11.0738195190465     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.36507135410314        24.2339538697468       -7.88079476580338     
**************************************************
     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
--------------------------------------------------
  3.609642350997143E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13311392620099      -0.129172792614483       0.181505075745685     
  5.137080608050803E-002   7.97837017273871      -0.202778536072754     
 -4.119645622735744E-002 -4.487003627550425E-002   7.92947341141794     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01804977899733       0.644138356275837        3.76170627947304     
   1.75847375053477       0.878707289038853        3.35317522388613     
   5.89991448762917        4.71806230283818        2.99039544220369     
   6.00891494753915       0.541660214433719        7.55662688308879     
   1.89123629098018        4.86177967314854        2.96559959672393     
   1.92955752173358       0.740031299671113        7.45965126883327     
   5.64839966416206        4.53291982263276        7.01991853807574     
   1.83866971060921        4.65007326535375        7.03163710132920     
   7.89178568375354        2.87043107613405        5.40088519948902     
   3.88037340631326        2.55767142040399        5.19815227315540     
  5.021502716683384E-002   6.77604183639949        5.12890552645423     
   3.97508345097401        6.71962037054096        5.18430583824489     
   7.96783762345340        2.77955895690884        1.40518431513786     
   3.86399306650467        2.65347796365071        1.29013875540422     
  5.522941450123436E-002   6.81957441924428        1.09122689500120     
   4.09867777752084        6.73171413391711        1.14490279169761     
   7.45140572641774        3.04456536892408        3.45923434674013     
  0.144921649358921       0.899829641920920        5.18445466474326     
   6.04146968755070        2.32226789185678        5.76701317116161     
   4.18128560100593        2.31845639541718        3.25402053840337     
   3.44160435733337       0.689608388725957        5.48972365898628     
   1.51340902216356        3.18000611597632        4.58519087570549     
   8.12541507172043        6.68432429641064        3.24050493124449     
   7.50742505989090        4.63108324143410        5.73395428410652     
   6.10246882347826        7.02527553900435        5.55678953569506     
   4.36799010037103        6.89642952005559        3.22734704838539     
   4.62921972564621        4.56761265620455        4.87102264832628     
   2.13187013006411        6.20443870804812        4.89020667647956     
  0.173360311169511        2.63717717483861        7.10009717897189     
   7.69228434941790       0.681114093841373        1.47487678740455     
   6.13635272787918        2.91528089256081        1.07894668842865     
   3.59796135511117        2.88032074729093        7.09326886708353     
   4.07561524947478       0.725920177988640       0.895072050025089     
   1.75668568739428        2.47047457387920        1.41231060899291     
  0.200971395291764        7.04266082976655        7.08111498001397     
  0.284047469493829        4.75124569131388       0.835321744233802     
   6.16118998034381        6.45091252358577       0.959096601619927     
   3.83543516924244        6.22483373882491        7.02340592727085     
   3.85029365187029        4.72670692605679        1.60068636263174     
   2.08479391784578        6.88601249588082        1.40948123595384     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.706482100482     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.564559037620587       0.175187194334412      -0.303893359010012     
  7.481870584793217E-002 -0.252931196321974       0.489181579084283     
 -3.159084743823919E-002  0.192969389407915       0.130630391187426     
   1.53420616535345       0.614471526245921      -0.208736810000619     
 -4.964764240834635E-002  0.145500548525403       9.180974455657569E-002
 -0.843954866120660       0.349236900138103      -0.676220273580272     
  0.442990236730659       0.190064345427919       0.918673611619965     
 -0.540654115929541       0.200238187468531      -0.435876532620339     
 -0.501453509462298       -2.51961199225124       1.410027059124729E-003
  0.797965216471666        1.14650044085437      -0.461781761473512     
 -0.472999259101173       4.712032092162072E-002 -0.134604678274924     
   1.26089356863659       -1.18434105650864      -0.873788268239958     
  2.191240859040367E-002  -1.58755912185493      -0.601187401984913     
  0.875922819526363       0.663037753101996      -4.120046708229703E-003
 -0.791354166820877       0.134276348143702      -0.496770940848286     
 -0.283372870954133      -0.342413222016304       0.613311231493296     
  0.271231565422137      -0.726359641446879       0.578011115747116     
  0.384803082553486       0.454815736002033       -1.42270933147411     
 -1.110463077224502E-002 -0.542800834469152      -0.322099876188545     
 -0.278260063718913      -0.496122242294397        1.30065397636358     
 -0.381762382955236        1.44772910500324      -0.242634325745336     
   1.42352755875541       3.273759798676485E-002  0.869529775277581     
 -0.559511272273388      -0.549181395455299      -0.318938920090071     
   1.40276528222998       0.280069193604373      -0.624424971070848     
  -1.12609093301396       0.303672671370818      -0.904174019480282     
  0.206204764903560       0.570535588642124       0.328486802110039     
  -1.37801021441708       -1.03400257689013       0.376970496969069     
  -1.22768263766568      -0.121498236504542       0.260826688177595     
  0.997016750669728       0.171942287940494       -1.08382157474902     
  0.375990165119076       0.198457885933714        1.00464261933437     
 -0.819970596238352       0.591612347120217      -0.281992996436939     
 -0.541838503505846       0.646710711453012      -0.114307204776216     
 -0.308367269699277      -0.466139243731741       0.108501440456666     
 -2.286557875597839E-002  1.268985285760646E-002  0.757893712307200     
  0.866522347741343      -0.333219306158170       0.921403554467073     
  0.340945185389018        1.44887885223872        1.00681515249244     
  -1.51937785758304      -0.202992619580892       0.177147635199421     
 -0.577434628490109       0.221983704817210       0.680772789297234     
 -0.111541008777957      -0.620275755344894      -0.666307356468201     
  0.476048759350362       0.743871314516963      -0.457372098700006     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8152971292466       -16.5445662302349       -22.5506489620076     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.80359243279065        24.5535544639327       -6.79177707460839     
**************************************************
     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
--------------------------------------------------
  3.609642350997143E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13191828931849      -0.116611367409242       0.118576823959107     
  5.158777957989743E-002   8.03103759118672      -0.180445185842072     
 -4.129764473763032E-002 -4.498024799133087E-002   7.94895012556358     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08823090222544       0.687694882741394        3.74670113112572     
   1.78235192514030       0.916359027677617        3.36783558600462     
   5.96138085745357        4.73955718648234        2.96428009229224     
   6.03737405113920       0.600567559573964        7.51954154455903     
   1.94099215987886        4.93630015463264        2.98877670998909     
   1.93813489413715       0.739787306030919        7.47606389434045     
   5.66541081804004        4.54283531804113        7.00308208247428     
   1.85090385927476        4.72772392370110        7.01463252031607     
   7.88156653744083        2.91150225381921        5.35801503358090     
   3.86796079882221        2.60226571684965        5.17812763369509     
   8.11037464508102        6.71054794900372        5.27726592605609     
   3.97423857067292        6.84221896126446        5.19629213788615     
   8.01231365341155        2.74711990554645        1.31831388371013     
   3.90909059993800        2.66967052706444        1.20518084912214     
   8.13126250049204        6.71209448234032        1.23379305595028     
   4.04209277846998        6.79319475666509        1.09952072509766     
   7.40671046983264        2.96453227521886        3.46339492044870     
  7.805967480158539E-002  0.855987422515676        4.92444710967996     
   6.14444170454315        2.44215534122862        5.77703075755911     
   4.13031756299240        2.30632349214499        3.24808632154816     
   3.33419402829463       0.827450364757619        5.50349884948612     
   1.75092027530982        3.08148140454960        4.65950054961598     
  0.116671895187980        6.93653852706252        3.22541187069620     
   7.63057837763712        4.76359235383770        5.74830446032208     
   6.07888978533400        7.15006498898634        5.43446158615839     
   4.21493517583871        7.01478281319634        3.10500578991886     
   4.54448776196300        4.46917262184564        4.84093715753528     
   2.03358308304749        6.31479733444888        4.90736009156804     
  0.129520877111195        2.48557520030802        7.16291640196915     
   7.77436523122119       0.672539152190868        1.53678520551856     
   6.18950337943559        3.05258680803148        1.11053182353139     
   3.68058429276260        2.87491594129909        7.22603674511115     
   4.10475095800882       0.793933983152247       0.939700177524080     
   1.82642919737809        2.50525395302312        1.38133075238969     
  0.117105411110197        6.95386218263350        7.06384414825526     
  0.447855692900501        4.73345873393248       0.837429350535317     
   6.15860212168047        6.44805260878535        1.09481828481200     
   3.80440126418871        6.20834118141829        7.13021759351179     
   3.83977636787087        4.84928084925200        1.47365424688625     
   2.03475604051502        6.97081724441101        1.28484428913648     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.520539234167     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.298095445642900       0.137154504610049       -1.35165474171178     
  0.504181312129762      -0.551192096718284      -0.320630050927902     
 -0.936927201645354       0.221014955102465       3.580658838199343E-002
   1.58164943675104       0.420369193335254       0.348372023287413     
  0.407070453687230       7.087865532385516E-002 -2.874684438540249E-003
  -1.05834489592498       0.262584931214614      -0.162090592654420     
  0.281911330766733       0.515986767191631        1.00996023727833     
 -0.289595402394202       6.233674168744924E-002 -0.112312157439967     
   1.48321014447742       -2.32974011606208      -7.059243953843718E-002
  0.225526927983067        1.46200095041011      -0.349542453567388     
  0.608075508780872       0.339224663840917      -6.933369085458087E-002
  3.719018164545802E-002 -0.815985955940286      -0.972315903417221     
   1.01568245355608      -0.708553913015694      -4.785694956530348E-002
  0.530148926957719        1.27114248939196        1.41853843044486     
  3.962806470005346E-002 -0.453309828433616       7.004232073748146E-002
  0.141065572813328      -0.221345200865620        1.27736158751261     
  0.632712851486192       5.037045673273817E-002  0.698273001812581     
 -0.227707122456975        1.35045182286953       0.397401124162730     
  -1.00681935023353      -0.934843310644340       4.153729105343146E-002
  0.255354151036147      -0.238965193184635       0.356154493337097     
  0.234569492171057      -0.305576272432586      -1.315015415493988E-002
 -0.881015640285571       0.958936040484627       0.664034666202451     
  -1.11867505085938       -1.53701587422712       4.878103421281113E-002
  0.638667746649722       -1.37555471678053      -0.774613492610036     
  -1.02943396128251       0.222142878774356      -0.119161821092555     
  0.277157650897998       0.181846229130544       0.375983867808642     
 -0.669306580963038      -3.253659715886839E-002  0.437963555634971     
 -0.303913308735442      -0.173544184807330       0.749241102268755     
  0.748588607474036       3.894872746759280E-002  -1.80428057477375     
 -0.465141073572029       0.991527679710743       0.199575510574008     
  -1.08999191576938       0.336752125256998      -0.570176889079485     
 -0.185337321538632       0.733634692277675       -1.33965046758055     
  0.205243404941134       -1.24874480020439      -0.644932636267117     
 -0.519107946568103      -0.281909782440430       0.749728011835490     
  0.699388477989750       0.963308157376553       -1.03114430834434     
 -0.497000078400731       0.723503017507736        1.42126334298734     
  1.074338551019910E-002  6.651303928658427E-002 -0.287745586147282     
  0.181023894284602       0.837091032647903      -0.133040912778269     
  7.317674039059405E-002  -1.65086460278350       0.214024562524031     
 -0.849499661278799       0.647937458079967      -0.329652556536095     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.9355136918189       -30.2630347528026       -28.8001203123860     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.39857474446198        19.4912570531271       -4.63143897073392     
**************************************************
     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
--------------------------------------------------
  3.609642350997143E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13138489798459      -0.113680951006668       9.782530573083939E-002
  5.162690663638669E-002   8.04656823422696      -0.169042440347680     
 -4.132587307997898E-002 -4.501099351801372E-002   7.95438350286690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11240392662402       0.700179068214125        3.73681996421038     
   1.79064530376890       0.928000776364954        3.37171835314914     
   5.97853044305907        4.74729174659325        2.95749838345992     
   6.05220798334697       0.623365074019387        7.50896417058166     
   1.95683149811184        4.96026672104209        2.99803535532714     
   1.93776939298818       0.740625895431310        7.47957676232373     
   5.66999776352478        4.54887109839038        7.00244109108019     
   1.85236128949858        4.75087713335718        7.01057175070107     
   7.89172939495365        2.89868081817244        5.33952291771042     
   3.86668470064673        2.63364522725174        5.16740185833398     
   8.08848262808745        6.72611888285665        5.26422583587637     
   3.97374364307577        6.87114587640477        5.18940719375249     
   8.03642988764979        2.72424309860338        1.29121009862498     
   3.93038350345613        2.68497338066764        1.19101025576559     
   8.11168475232618        6.71954209699318        1.22560144281578     
   4.02486154067334        6.81146350732709        1.09727204502947     
   7.40636361098168        2.93364394175486        3.44901289618514     
  5.896196879009333E-002  0.854000322826346        4.84891236040838     
   6.13120415303973        2.44495095835515        5.78339886622527     
   4.12935284856977        2.28943891920445        3.25521312218686     
   3.30467088966529       0.853571221606713        5.50971917006074     
   1.81828307177511        3.07296118035554        4.69992663693945     
  0.128091508204901        6.93363415633788        3.25580867464399     
   7.70068997034400        4.81378495797674        5.72859154545494     
   6.03408791358919        7.18896682639957        5.39214615297560     
   4.17662485101238        7.06132020388373        3.09348112348509     
   4.49627459400875        4.44377192662855        4.85004669976313     
   1.98950657695302        6.34501368386143        4.94110958243753     
  0.144639846755671        2.44168990799719        7.17187430637705     
   7.79055314101407       0.696277685527246        1.56625840139320     
   6.15648660343304        3.10378725845484        1.10134068731524     
   3.69771719141087        2.89225418896773        7.24910555230138     
   4.12027799639881       0.764777533389426       0.932568643215343     
   1.84462043998294        2.51056032333769        1.39625686596522     
  0.119368683775230        6.94960173121881        7.06682985276733     
  0.488479669545994        4.75594054448466       0.884925724386012     
   6.14092544253203        6.44763633201602        1.13418070836624     
   3.79801420725259        6.22594444599575        7.17438634342719     
   3.83393492877530        4.84774421745448        1.43583108229970     
   2.00309410780342        7.00988440580995        1.23907494443368     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.646692535047     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.429193281187544E-003  0.274256308920339       -1.59357490271625     
  0.712419398417205      -0.559610443136984      -0.415777443994449     
 -0.870495022665736      -6.581309782959520E-003  0.132793096908740     
   1.36004499549971       0.398675444887307       0.201257422436789     
  0.316020020591536       3.415403860169196E-003  0.154284981803416     
 -0.905309545448329       0.211099420762443      -0.231588066452848     
  0.465725790322824       0.502068925425190       0.808989971693303     
 -0.358988947324220       6.125800504932236E-002 -0.132947270729527     
   1.46523729360121       -2.01627859544253      -8.147920461675706E-002
  7.490934054026904E-002  0.726302888094980      -0.141368983570061     
  0.691546097620050       0.423816709654690       4.572883420394931E-002
 -0.402448032481277      -0.713893013537562      -0.771673452151474     
  0.557903046577000      -4.526250225261888E-002  0.154757370899065     
  0.422995865572627       0.817514449467682        1.61945435764553     
  0.261219472454473      -0.243784497337788       5.209255706925078E-002
  9.304057068375957E-002 -0.314601968504076        1.46576962994943     
  0.552357461347506       0.386533033049326       0.544014434905239     
 -0.246439115151263       0.970605260911669        1.01447063391662     
 -0.808608771068673      -0.830671832266749       6.793590581177376E-002
  0.343496133215147      -8.871065094052114E-002 -0.183931380904007     
  0.378771530849512      -0.495900018377585       2.182149646162344E-002
  -1.35919254402681        1.10004444007377       0.406662046858087     
  -1.17334753901145       -1.66076913250242      -0.517707429059278     
 -6.592249306288599E-003  -1.55171879099276      -0.563446976352669     
  -1.02614199317906       0.122683126068085       0.231171119246784     
  0.101903186287206      -0.132051710557920       0.475441234226363     
 -0.294175760518496       0.573600144515608       0.279295401827846     
  0.716659771269830      -0.197771363371154       0.664874352610790     
  0.547115462239421       6.194911969575671E-002  -1.61459350999011     
 -0.595285456037763       0.659632604036678      -3.383443837478520E-002
 -0.253514987313510       8.557255753799781E-002 -0.570936887769520     
 -0.163522200593973       0.681227522258002       -1.26161500805367     
  0.241253579263012      -0.705333000859958      -0.686015949283893     
 -0.604326313814067      -0.291843002154402       0.677978282872826     
  0.363672089096649        1.25177248053700      -0.610961032422935     
 -0.709940964650181       0.320485572383603        1.29712054479891     
  0.109314444295229       0.124805707150110      -0.405752624095741     
  0.350722928357769       0.876822847874083      -0.859931720021375     
  8.718314217837871E-002  -1.28709909415119       0.454399504578815     
 -0.462729093811571       0.497553890533255      -9.787227456196679E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.4711909179004       -34.2183781088045       -29.0545094833308     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.289155838992988        19.2146254139463       -2.02334112705294     
**************************************************
     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
--------------------------------------------------
  3.701116979020284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12933542290891      -0.108433207251606       7.608171049963261E-002
  5.166286256080498E-002   8.06146868834746      -0.157795491941464     
 -4.135436464574679E-002 -4.504202574036451E-002   7.95986754528088     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13496914964252       0.714290202753713        3.72321253682455     
   1.80068351310548       0.939953483421764        3.37609959744286     
   5.99311010438724        4.75823909021514        2.94972613023247     
   6.06709652587489       0.648386105838958        7.49935750177369     
   1.97463852744686        4.98463930340182        3.00872553749497     
   1.93643130548329       0.742018085799581        7.48280572289530     
   5.67462659298568        4.55495362978068        7.00184610647691     
   1.85183656362624        4.77274055336863        7.00591342336317     
   7.90764508729036        2.87825042697045        5.31935294408626     
   3.86374406099964        2.67004194038014        5.15540045935665     
   8.06466265686799        6.74527136521762        5.25022841598481     
   3.97197156074550        6.89849542454243        5.17573151490349     
   8.06349777909220        2.70318409588561        1.26247281538765     
   3.95204669636463        2.70531710528244        1.18443453917956     
   8.09269910568390        6.72873007506815        1.21653634312795     
   4.00816565022758        6.82907887427108        1.10168859221501     
   7.41265322378067        2.90617410339209        3.42689360598406     
  3.680263097092855E-002  0.858538492219685        4.78973191760987     
   6.10163112690369        2.43404626191942        5.79041703037543     
   4.13342806540997        2.27488292002662        3.25977852742192     
   3.28209321470731       0.870020046454312        5.52101937452454     
   1.87239776028042        3.08010799889913        4.74536719693309     
  0.116953978200847        6.90711063510647        3.26882937626401     
   7.77127368593829        4.85239398403444        5.69683818089257     
   5.97697831002187        7.22948559077308        5.35194937106586     
   4.14215933797506        7.10597374464545        3.08689980537562     
   4.44432778978356        4.43477737799110        4.86334323830498     
   1.95363580156506        6.37187341401780        4.98272763813710     
  0.166955919312264        2.39618083303041        7.16947107597470     
   7.79759821971824       0.731832719230939        1.58951208801343     
   6.11301844283027        3.15942750568709        1.08008022623632     
   3.71149567502496        2.92043624590936        7.25368066927444     
   4.13639680850401       0.720293126031225       0.915472955827339     
   1.85800135133542        2.50697996830697        1.41955718376189     
  0.126901105503035        6.96520947492407        7.07279747405876     
  0.517814390099835        4.78440285920531       0.952055384601481     
   6.11851240414356        6.44704804745453        1.16513914258670     
   3.79681696033394        6.25091822825838        7.20679846717301     
   3.83072278645677        4.83673247886221        1.40191112418757     
   1.96824884022776        7.05636072784243        1.18737430281279     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.704688004793     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.449599625250040       0.391603514755281       -1.86276401134016     
  0.877519145363682      -0.565348795499928      -0.433910909311611     
 -0.736017019484596      -0.215283100557713       0.187885368075238     
   1.03797397622605       0.325980549393159       4.664212187011457E-002
  0.181813755772984      -6.457931753766658E-002  0.307855000353542     
 -0.609639558367610       0.104797287186812      -0.359741475153838     
  0.439263173375031       0.488532116885488       0.672618825963479     
 -0.313570638716729       0.107687251329597      -9.836644274312388E-002
   1.16533684111674       -1.64800467638339      -4.743870959801080E-002
 -1.037779891444849E-002 -0.279194087565274       0.188974626048814     
  0.693820144149829       0.496211001807977       7.254859109185796E-002
 -0.785257028682067      -0.578183555773375      -0.533808705235927     
  0.166264750935914       0.596548193584402       0.425456992455341     
  0.266378557012693       0.377523720828515        1.55113295929376     
  0.369699443946638      -4.003108241650405E-002  3.857306778356455E-002
  8.989956603576423E-002 -0.445064761373498        1.42266044304460     
  0.450090742507704       0.719710908936216       0.586447551314801     
 -6.535793921765241E-002  0.477532370550561        1.49704132804910     
 -0.368749516909173      -0.601468413884697       6.907626271945352E-003
  0.375786803413411       5.735780743558205E-002 -0.605954590422015     
  0.482501799413887      -0.495258618378203      -5.809780770324001E-002
  -1.81197174417066        1.12667299998551       0.116281911197970     
  -1.12204525016278       -1.63427553132712      -0.783815091662236     
 -0.530161482559349       -1.66234634305024      -0.396624562050423     
 -0.783669180664017      -6.434841213140582E-002  0.541315534134073     
 -0.111383783220990      -0.409948814622556       0.575564132938315     
  0.127619902666790        1.24338340862244       4.518387457729505E-002
   1.54302640001676      -0.176093193145327       0.462685406243181     
  0.280567738292719       0.250818021891214       -1.45200511844157     
 -0.669934445785185       0.399412230314438      -0.262574538847740     
  0.453857526020600      -0.188855283001988      -0.539147446881304     
 -0.195153195252520       0.592861189711167      -0.939809823880590     
  0.264521818281919      -0.161256672693228      -0.662761023565361     
 -0.536566256651408      -0.260418729931213       0.562906290923661     
 -2.611659341301928E-002   1.36319541078757      -0.302647410338585     
 -0.808961374401990      -0.224362996265706       0.966579535016501     
  0.213271495765081       0.193708569524730      -0.506120892877394     
  0.443655989909123       0.784781388503061       -1.37226974105950     
  2.280980121830382E-002 -0.684096583341141       0.699629439630795     
 -1.529575682584729E-002  0.301151641567052       0.230417857606325     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.2925856334323       -36.2585633233271       -30.3089803956154     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.33537981189189        19.1460714709361       0.671559214006254     
**************************************************
     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
--------------------------------------------------
  3.701116979020284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12705904823432      -9.986842303067542E-002  5.794194150726907E-002
  5.169565920814094E-002   8.07580675146270      -0.146623756221247     
 -4.136944262366334E-002 -4.505844825526172E-002   7.96276974697310     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15589052645319       0.731536934605388        3.70737121499037     
   1.81273597103716       0.950469214496748        3.37928550346610     
   6.00712497228095        4.77064884156859        2.94227874312625     
   6.08363146178571       0.675357611371506        7.49018866407877     
   1.99314936701841        5.01033336984048        3.02000695912006     
   1.93382877357906       0.745376897350843        7.48377550877668     
   5.67956124227837        4.56352060715911        7.00299863932619     
   1.85046351164498        4.79484797083352        7.00102966836056     
   7.92934198721693        2.85517466861022        5.30017930571634     
   3.85888933734126        2.70697080128028        5.14627523228997     
   8.04238706705047        6.76920952458474        5.23709744458975     
   3.96798779462011        6.92546845937065        5.15833053994985     
   8.08909450955157        2.68747084334471        1.23723776289379     
   3.97649714816845        2.72986481641506        1.18593732992433     
   8.07830604126213        6.74206368617886        1.21150072558749     
   3.99461181664153        6.84435754455570        1.11313544351658     
   7.42334132241192        2.89182582629342        3.40391839747144     
  1.633705766460139E-002  0.869482982187401        4.74673139741915     
   6.06242208034369        2.41171837866807        5.80078226424912     
   4.14361040958229        2.26618748612265        3.25999874572246     
   3.26828277119750       0.880482284424841        5.53099047340137     
   1.90684031531393        3.10464915411321        4.79419738826541     
  8.531405561362342E-002   6.85986328109413        3.26245531800425     
   7.83533468758762        4.87439763859538        5.65624447519395     
   5.91755770067932        7.27043799478535        5.31823046012475     
   4.10857559445558        7.14470492215682        3.08278036971275     
   4.39253237063203        4.44853764411319        4.87580406005068     
   1.93193685187081        6.39978895302192        5.03105553862045     
  0.190277247962896        2.35228797839346        7.15813712496139     
   7.79569693532925       0.772905857778059        1.60748157885085     
   6.07005564227489        3.21045384089801        1.05475970719350     
   3.72464744453598        2.95837327415185        7.24130120179618     
   4.15762564759351       0.672706866567372       0.888132388660189     
   1.86901736455353        2.49559418421305        1.44870871215362     
  0.131086024588936        7.00161832568263        7.07858315355116     
  0.534111215631178        4.81174615832466        1.03584536570944     
   6.09966720976335        6.45014253949914        1.19100829428799     
   3.80556049294990        6.28830266945049        7.22016049079727     
   3.82648743262049        4.81952114994825        1.37506304464639     
   1.93045402419451        7.11135302080031        1.14057203385996     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.686943611719     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.961446050246033       0.403641291096748       -2.07213754836574     
  0.993043033654340      -0.589845387318802      -0.411570733261616     
 -0.563106910918888      -0.252156507889321       0.207265898513645     
  0.671358549314299       0.134687317526019      -0.115601552193924     
  3.157882670290967E-002 -0.124041861794766       0.473211345481219     
 -0.210005722792459      -9.259878402957360E-002 -0.489246028766756     
  0.271825007346648       0.529303091444002       0.543380121474495     
 -0.158237538423013       0.231646607991145      -4.851473646995657E-002
  0.778386508771492       -1.23732059419856      -3.602563539755924E-002
 -2.680967604156465E-002  -1.16567446494939       0.470246814193141     
  0.702992193602433       0.390882548051641      -1.819754303270108E-002
  -1.08911995640536      -0.460601994815186      -0.237329991929878     
 -7.096026624666323E-002   1.09504227168527       0.752177158151950     
 -6.378071197052635E-003  6.601783585983073E-004   1.21020040944305     
  0.361295749021321       0.114302261224531      -9.592454281343392E-003
  0.146736986615325      -0.571571647098420        1.09607391077728     
  0.391503166005883       0.951065541393622       0.753044187259557     
  0.263026236226997      -9.588810790360973E-003   1.73690694715041     
 -8.284595188021042E-002 -0.314827609479186      -0.139326880486139     
  0.343679262118652       0.210945044644670      -0.920326547955199     
  0.508814739860553      -0.305192419575783      -0.226295950610443     
  -1.87763114710625        1.01414226900608      -0.151921235912540     
 -0.989019963123268       -1.40571807430529      -0.620879071795994     
 -0.915638401235364       -1.60125935631417      -0.174023343717817     
 -0.262586367915132      -0.243875726089317       0.736234374259654     
 -0.306322110903558      -0.582337073147046       0.580035771358231     
  0.477314096384797        1.65931467525282      -0.165106431063150     
   1.90226823752581      -0.105954549829654       0.181016039630700     
 -2.164863256572801E-002  0.551520273264847       -1.28901350183419     
 -0.678713025379741       0.239198678750995      -0.449332083222179     
  0.885193143115589      -0.418967483576716      -0.474608648210858     
 -0.274084131051522       0.465965299867529      -0.317723400075314     
  0.238761344373204       0.473972955592370      -0.552612027619017     
 -0.279073921167252      -0.214502593356171       0.412300871919497     
 -0.399490102084177        1.26897938610974      -0.149394672103102     
 -0.806225053384746      -0.740029174059354       0.451219827614521     
  0.445211883782087       0.189700072088647      -0.564771313826520     
  0.423325291955191       0.550728030611599       -1.48038130490382     
 -8.999799181474215E-002 -0.138571027676040       0.917576387193849     
  0.230096099422564       7.972988912946537E-002  0.583669311827761     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.2287454621122       -35.6298101410808       -33.7928956978551     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.26133423662739        18.0700614848525        2.05415193590771     
**************************************************
     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
--------------------------------------------------
  3.701116979020284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11625151889030      -4.597158916613089E-002 -3.859079383539547E-002
  5.171304776174507E-002   8.12944247204495      -8.442491169834820E-002
 -4.128332681918605E-002 -4.496465331212334E-002   7.94619421974042     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22641242687461       0.826980649790464        3.53515002502365     
   1.91647657655549       0.980387543969152        3.36818468736300     
   6.08742576869596        4.81406269727238        2.89585042172822     
   6.18145124130858       0.808866005059039        7.40022838393737     
   2.09028885007591        5.13545357643247        3.08326885799860     
   1.93523912895727       0.760970595215246        7.44649851415339     
   5.70710595661553        4.63542978067582        6.99133685044591     
   1.84854423854577        4.89925135448898        6.96315715330376     
   8.08516498171152        2.72394784574891        5.16369450876132     
   3.84178870959135        2.82066294668632        5.12976808990022     
   7.98497573605735        6.88371502795313        5.12761587624713     
   3.86654041075319        7.02067749990747        5.07895220504932     
  5.337730226273456E-002   2.77871555081382        1.22388303346508     
   4.08363788828571        2.84365193757194        1.23522988217836     
   8.01131949530070        6.81465291282103        1.16569228023690     
   3.95213251201595        6.85676348636711        1.17390185484605     
   7.58597837797940        3.03811514541410        3.28642983198564     
  8.278351862451544E-002  0.856059488435262        4.87184063158275     
   5.83313476044031        2.30673433446727        5.68587451625719     
   4.26706528692394        2.32537393047424        3.21898305159892     
   3.31369595054722       0.909335473459471        5.41375708291157     
   1.91610048543543        3.40357671548584        4.97327501263613     
   7.86289524160158        6.35429160118651        3.14158340099908     
   7.93231540117443        4.70133176111648        5.44375771037979     
   5.77390962724250        7.36258478925938        5.25230216246161     
   3.81682621613318        7.18391574180649        3.13213773986372     
   4.24664730699284        4.85264090351337        4.82970563567055     
   2.08132579725870        6.57538629052913        5.21775234059930     
  0.200109192587442        2.32704587151807        7.08817312587886     
   7.65094742199884       0.867466569514744        1.59404393598615     
   6.02682987168309        3.32777601838459       0.852154343755457     
   3.66547714992926        3.24923893576761        7.05501740166364     
   4.31968467451027       0.643075528084322       0.701917383873774     
   2.03361784955543        2.41674223773651        1.57692688912160     
   8.08802983742234        7.36151552463110        7.10103174057741     
  0.424014999873313        4.76088247974905        1.41562350196123     
   6.14740568533798        6.46724722073948        1.14266441600242     
   3.87572229338724        6.49845369368476        7.04783560560376     
   3.71227283841635        4.90815793655966        1.44589430739491     
   1.80248866605080        7.34658499486054        1.13060913948202     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.466276745698     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.79127705559973       6.640572239293650E-002 -0.700917333878254     
   1.07430366113506      -0.863661043155618      -0.759835572817991     
 -5.214406664559630E-003  4.949300385753294E-002  0.610493687068724     
 -0.445739265544127       -1.05174993728896      -0.450543518179386     
 -0.862928418668277      -0.465742313901185       0.968201817697858     
  0.663902948270080      -0.407508194355163      -0.479665121827578     
 -0.115112709193826        1.40570161008403      -0.831675234703054     
  0.468477448335112       0.137779165480365       0.157817264367793     
 -0.955688662874721        1.37209113538615       0.210612402254256     
  0.546728849445143       8.996390347068196E-002  0.667642738356936     
 -0.106485699728389      -0.846230852215673       0.313933206946312     
   1.71402372983945      -0.469986154150293        1.45477658016503     
 -0.357815875530213        1.34747491303161        1.29955032064675     
 -0.873067046154929      -0.694935432417373      -0.274613969195267     
  0.402827202388560       0.468758474717317      -0.456416727313547     
  0.754049360745273       0.953672999940424       -1.32294478026528     
  9.729928475480856E-002 -0.910357852563950       0.541991404828901     
  0.318543146978480      -0.191999040292612      -0.324672571112580     
 -0.931522688912841        1.18418742767771       -1.10823408820248     
 -0.165973736246914       0.502746687794505        1.47800548013877     
 -0.218612444832586        1.08090105252632      -0.195231886541942     
   2.12675396759866      -0.801712923752154      -0.931926025065324     
  0.612826839563500        1.41919549951117        1.13136644051655     
 -0.945376351806827       0.292549472922629        1.12883819199556     
  0.653166945589307      -8.465465692843205E-003 -0.365462516906878     
 -0.206555033582782       0.144306573347449      -0.320177634761298     
  0.707647750856328       -1.63251542946086      -0.400621513695866     
  -1.70963782639355       6.078189900429028E-002 -0.739501768496498     
  2.176478462077030E-002  0.839386756722832       0.662074158585425     
  0.232466298674597       0.718483323728351      -0.336024944670819     
  0.429235874343311      -0.810906415361114       0.382776248069186     
 -0.332518968263172      -0.111377019893349      -0.593036988646422     
 -0.702015649025294       0.420800965181340       0.745765339654241     
 -0.229302427337902       0.100799464237682      -0.546778629146289     
 -1.443858491103372E-002 -0.872690247968197      -3.547580474461749E-002
  9.349955940061250E-002  -1.30774096711505       -1.94037881315898     
 -0.357223891221279      -0.192266619099906      -0.594022885315659     
 -0.174861099579161      -0.552664856453424       0.913743582791899     
  0.334383277043118       0.199314306609834      -4.755475068608733E-002
  0.222541013741629      -0.686270382758976        1.07168560982622     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.8275299954205       -43.0519692097827       -22.2290341079818     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.52936793019304       0.790599450044079        10.3907981954474     
**************************************************
     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
--------------------------------------------------
  3.701116979020284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11804885270175      -3.589717539602725E-002 -5.628430778547121E-002
  5.170055823569042E-002   8.13556124005669      -7.452419363942064E-002
 -4.124273844019523E-002 -4.492044557669676E-002   7.93838178873296     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23036422325115       0.842008168097319        3.49256746093404     
   1.94248347280831       0.983210557524265        3.35958059613819     
   6.10616396989839        4.81617168689391        2.88964453441415     
   6.20048430771229       0.826794682762666        7.37583892263915     
   2.10752871829465        5.15282901291359        3.09502762140051     
   1.94165288839898       0.762129674778145        7.43196420355529     
   5.71341834080127        4.65439367804422        6.98098557415324     
   1.85185773056370        4.91455777652771        6.95192846120048     
 -6.898554395919943E-003   2.74951013575933        5.19348898868994     
   3.84632887671919        2.83493745123686        5.12827341306595     
   7.98140151942459        6.89375925154828        5.10091976729453     
   3.85450034303336        7.02653036550686        5.07974416280647     
  6.118685686318084E-002   2.80165910871401        1.25001787973425     
   4.09272855004571        2.85272001557138        1.24298536847389     
   8.00987107617977        6.82733965091415        1.15223493280592     
   3.95662353593420        6.85856754591099        1.16921310514305     
   7.62643003544183        3.05992069160772        3.28242785060187     
  0.134014546940130       0.829592740153891        4.91896650904755     
   5.80485568409106        2.32811108269800        5.61417104459040     
   4.30336498340556        2.35504437038024        3.21912015772839     
   3.31786915912033       0.926647933073885        5.36853742495434     
   1.93283102326233        3.44178916422071        4.97492432532122     
   7.80653428169382        6.30692905422103        3.13794122832757     
   7.90331095414752        4.65151145285133        5.44210288592465     
   5.79448847829694        7.36647083881950        5.23321315086298     
   3.74680630255295        7.18071104786811        3.14662620905114     
   4.25832235870648        4.93143916268540        4.79473826249503     
   2.08396486068397        6.61172717718089        5.22091650646478     
  0.183919050142116        2.36764400208400        7.09602843844209     
   7.62727728165600       0.857172016109108        1.57886075297377     
   6.04634760452443        3.31392325670402       0.822834491914802     
   3.63470020465641        3.31699674761512        7.02448294436949     
   4.33299575502533       0.685679906913623       0.691712614391525     
   2.07877198224794        2.40972887749937        1.57896340038563     
   8.03478928349709        7.42571901347632        7.10322453380137     
  0.389227682284674        4.71420702173660        1.42135256805961     
   6.16078858167571        6.46869927450398        1.10014664478427     
   3.88227108063165        6.51750109617418        7.00743872229218     
   3.68755020769755        4.95876980873186        1.47871952453749     
   1.79678823624506        7.35609519283825        1.17728344815583     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.295862911851     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.50705495197234       7.648176499096111E-002 -0.269468830981250     
  0.803233580932037      -0.915537632636342      -0.773994159505080     
 -0.224829420018374      -0.144772587305489       0.608107558128455     
 -0.564748366264622      -0.756915492127016      -0.589798422523372     
  -1.18797241685085      -0.483004604982262       0.979748726489086     
  0.314099668840310      -0.310019886105122      -0.357077471395007     
  0.152755712933711        1.34884745520396      -0.934703545528885     
  0.157565216311100       3.516878624773467E-003  0.194160412398295     
 -0.954176226167299        1.46934974696161       0.522539514421028     
  0.706860679028331       0.181591988833469       0.387614902916793     
 -0.296035545038564      -0.841154723243259       0.511167162340334     
   2.32750482244016      -0.431047789191559        1.24435940422175     
 -0.457415245817898       0.821925379025831        1.04293548943263     
 -0.795120896887233      -0.632279268446865      -0.423129338358024     
  0.327130977684505       0.474417767171798      -0.341084980440808     
  0.784745149346198        1.40721644781720       -1.18698742081690     
  7.734385921605706E-002  -1.21769412497917       0.172719806708571     
  8.452701063428537E-002  0.246695456153663      -0.737152214844825     
 -0.918707162140417        1.05966997294900      -0.726396534177293     
 -0.253305620225926       0.490189829515474        1.36858902519665     
 -0.120310839173440       0.796276513629631       0.149178666597099     
   2.05317562572054      -0.894407175182991      -0.959877398347554     
   1.06488703105766        1.77060541397262       0.761744588118286     
 -0.820317697565305       0.631629218502537        1.15311439997044     
  0.237409160546697       7.593203125052507E-002 -0.465666021643026     
  4.957855636826052E-002  0.347119192587087      -0.384658278985657     
  0.584515027680143       -1.55716101920165      -0.338298763631851     
  -2.03723944942511      -7.189245198943675E-002 -0.589387466293181     
  0.307298708463553       0.494924523094468       0.827509720174883     
  0.400851433310207       0.937400958261041      -0.190633372892463     
 -1.801467218767102E-003 -0.658517951007639       0.466294607303296     
 -1.696275791705377E-002 -0.403928790702157      -0.355614367663976     
 -0.825025274382627       0.113969078094764       0.766905193268916     
 -0.372512979752568       0.184376394250080      -0.668015945902297     
  0.562620771786774       -1.20232686536634       0.101844504122560     
  0.384966598941691      -0.778356932406833       -1.85026212504332     
 -0.661081881501499      -0.259486809592332      -0.523688014672253     
 -0.232409606268716      -0.426492573970113        1.17886130000636     
  0.605966229192351      -0.353230729773443      -0.458967249081143     
  0.176350334595491      -0.613632614332345       0.685730617241379     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.3065203422673       -42.0508773170161       -16.5468113414766     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.60735718877169       6.643119711770325E-002   11.5332303237209     
**************************************************
     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
--------------------------------------------------
  3.701116979020284E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12015321235351      -2.562225743774479E-002 -7.414581911574430E-002
  5.168777656693407E-002   8.14008721484669      -6.651402311802697E-002
 -4.119678631523150E-002 -4.487039579807067E-002   7.92953694656696     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23100473054122       0.856194329769267        3.44915988824790     
   1.96902198884386       0.985401398445753        3.34936903343616     
   6.12649773786803        4.81646464683868        2.88363753002034     
   6.21888877284646       0.843244136869696        7.34955571084363     
   2.12221432894739        5.16668677284636        3.10648258325035     
   1.94923643596813       0.763086892312113        7.41577154107157     
   5.72095289538274        4.67460974945273        6.96797915476731     
   1.85476348613655        4.92822511214921        6.93833807592160     
  1.422828540582787E-002   2.73318849915974        5.18382957450997     
   3.85422465113930        2.84960726445125        5.12707282463991     
   7.97551433280291        6.89778878145900        5.07344214635271     
   3.85358891021861        7.02862613963500        5.08130404956055     
  6.367579680965513E-002   2.82646484548115        1.27945478376950     
   4.09846474173881        2.85910319189332        1.24762700037394     
   8.01083978164118        6.83843095696769        1.13728629746016     
   3.96371863480233        6.86538357608897        1.15782679141097     
   7.66923004655147        3.05922183356962        3.27735644345553     
  0.188440312023231       0.805008324380989        4.95700887821271     
   5.77688101694559        2.36255345674292        5.53187151865512     
   4.34296779102862        2.39004812650662        3.22538891818686     
   3.31799979266903       0.943874527753634        5.32354528078277     
   1.97119629378110        3.46648195528396        4.96348148090721     
   7.76646134286160        6.29064865358677        3.13987099837081     
   7.85811139794091        4.60497676478370        5.45988884254017     
   5.82672644717073        7.36821595354001        5.20322235927738     
   3.67779074650463        7.18393619695363        3.15875338486922     
   4.27713503495305        4.99844633668376        4.75272019729795     
   2.05653963225408        6.64320017678313        5.21492556185734     
  0.175678603112522        2.41470295317027        7.11498699995137     
   7.60476434096156       0.852491977226670        1.56213413087808     
   6.05883689509703        3.28610549916493       0.801403422630051     
   3.60775275471527        3.38214646094105        7.00099181346794     
   4.33472684329755       0.730551151740647       0.691598225373889     
   2.12212736506104        2.40711164725832        1.56646127466745     
   7.99094292917198        7.46899300962902        7.10727736569647     
  0.366096284446143        4.66719112043655        1.40226342924547     
   6.16382468973082        6.46526707509388        1.04950874764622     
   3.88212967938410        6.53200046963722        6.97799987866298     
   3.66689931305230        5.00437807035562        1.50331543332765     
   1.79256287692612        7.35205208800811        1.22959376559011     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.237457141578     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.34928756708764       0.101445055796452       6.434959373637524E-002
  0.584520040382112      -0.942499382261169      -0.725670010912455     
 -0.532342450944463      -0.369832828838863       0.625191572921293     
 -0.771625230759099      -0.363384642731748      -0.706292268478418     
  -1.36058341432312      -0.452204711021874       0.989478713154944     
  5.916746420904903E-002 -0.201906387843896      -0.319963834152856     
  0.312918355452849        1.20875843173080      -0.983385799425288     
 -0.111923473234647      -0.106338850931536       0.232286725869487     
 -0.807625725198642        1.44608071661568       0.993154968937778     
  0.834023767825945       0.205987021074632       6.182735420108089E-002
 -0.368715956286260      -0.723520613806467       0.707249473057328     
   2.24030996271307      -0.402507779429077       0.907513875143069     
 -0.516144256982930       1.700054636101747E-002  0.674904205216324     
 -0.712564311469715      -0.569132335229567      -0.500502174840882     
  0.198871156462102       0.478860068518562      -0.222870263939831     
  0.740757457966209        1.69039740576271      -0.942815173498057     
  4.074227734169216E-002  -1.21444124225718      -0.231513196441418     
 -0.124621192232970       0.652030829843632      -0.907841609526587     
 -0.755336870565748       0.799916558595177      -0.163437355164313     
 -0.377827799389633       0.466622460681416        1.04339807802161     
 -1.452246771708748E-002  0.655309954863388       0.560337423691437     
   1.58220376404265      -0.888801719855991      -0.936586301903925     
   1.37246154812930        1.88594755967430       0.398918237768351     
 -0.655583060211278       0.934024238782138       0.967139187661291     
 -9.698566269413532E-002  0.148685806688449      -0.427258986247102     
  0.393315920808832       0.503482470561709      -0.492197942759771     
  0.490151737707026       -1.52991862116495      -0.234688056359913     
  -1.71927791297225      -0.173665139931929      -0.405110667244165     
  0.488275195543508       9.215041851852360E-002  0.759979006701612     
  0.547705571644101        1.00333228869662      -0.119150664958598     
 -0.417716121145355      -0.445748611635306       0.519860046456363     
  0.362263665619222      -0.695888222990751      -0.152418156087567     
 -0.787389846148572      -0.110389085225324       0.673141132638416     
 -0.442494647474256       0.236975433353896      -0.698493294690550     
   1.07102734574989       -1.47707989092634       6.834705849181094E-002
  0.579682460860698       8.347804117989223E-002  -1.56556840228925     
 -0.749693885569097      -0.303384139389471      -0.363215915854344     
 -0.246252511010593      -0.294706952225157        1.35303639005651     
  0.867607239776306      -0.870621057107340      -0.768588755722394     
  8.331727488192302E-002 -0.491657238635396       0.247944836897430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2982947775497       -35.8851371267575       -12.3986498423575     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.90960847828046      -0.479598306715118        13.4931276578463     
**************************************************
     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
--------------------------------------------------
  3.778755810429880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12258474418637      -1.492984070075965E-002 -9.107632875016314E-002
  5.165984381979608E-002   8.14243386939429      -5.823159622825894E-002
 -4.114996368975902E-002 -4.481939789447093E-002   7.92052455089635     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22983106757720       0.871903504329570        3.40626545312151     
   1.99723644586015       0.986015235539804        3.33851169245374     
   6.14712402484176        4.81539298612789        2.88049198457356     
   6.23561476429206       0.859837210795449        7.32230822445932     
   2.13371225210409        5.17769898389455        3.12038865792866     
   1.95725441347697       0.764216631366048        7.40000112708468     
   5.72986328659485        4.69401277982858        6.95490776095925     
   1.85831962956408        4.93929048407624        6.92539665145712     
  3.266246743276000E-002   2.72282874774822        5.17705194885495     
   3.86433829677034        2.86621477421414        5.12791936440456     
   7.96936490811093        6.89392928539780        5.05155336408030     
   3.86110927636723        7.02871319630017        5.08620853469974     
  6.353737305042245E-002   2.84821227688042        1.31207734926945     
   4.10154856994207        2.86393813224286        1.25027233735038     
   8.01342262217933        6.84771775808375        1.12348666432665     
   3.97601360296602        6.87611561401281        1.14362891115537     
   7.71271154323767        3.03702718948689        3.27370007624853     
  0.237259161283589       0.791057405404554        4.98276572841954     
   5.75383284131326        2.40677132209179        5.45035398057504     
   4.37873415803160        2.43316843827631        3.23260486804239     
   3.31497842692015       0.954627337526878        5.28809851370872     
   2.02364944823530        3.47784053938249        4.93826976132976     
   7.74598217472945        6.30489220774890        3.14886191551482     
   7.80156158122382        4.56940495063096        5.49060756379788     
   5.86004334200346        7.36807504942043        5.16728426428700     
   3.61900902025935        7.19485055775954        3.17306270346690     
   4.30043904980229        5.05658443690927        4.70896549602184     
   1.99975658613750        6.66724308503924        5.20303044280596     
  0.171131105938892        2.46148019107534        7.14539610172227     
   7.58972647293583       0.855240720578824        1.54920753923892     
   6.06481948871992        3.25341288549567       0.789329491309267     
   3.58983540548101        3.43686896571193        6.98428986925878     
   4.32336092537947       0.773028464113301       0.700980049770470     
   2.15877952239401        2.40495857549443        1.54208584724402     
   7.96424305184447        7.48844606726126        7.11171823571668     
  0.356526377811096        4.63042603112210        1.36134312283315     
   6.15514491563325        6.45740290675562       0.992959110193705     
   3.87843701926499        6.53826248049396        6.96436438176100     
   3.65773867311987        5.03605339609084        1.51927245210735     
   1.79272507513035        7.34146395434154        1.28588778119168     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.316610270092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.27241688021694       0.247934296021363       0.345893694761798     
  0.362019038574023      -0.868582782320223      -0.481733251286757     
 -0.718650711212987      -0.509938251471423       0.683753694103905     
 -0.903513272041754       4.049426404291431E-002 -0.773027036266109     
  -1.40885588656844      -0.487495482517955       0.922957661919855     
 -0.112497314472874      -2.855262703643137E-002 -0.432624602136309     
  0.399522033560357       0.917397270874104       -1.00938617690948     
 -0.337025369308234      -0.408218536914968       0.292470734678419     
 -0.622495827579786        1.35002262982869        1.55857756803784     
   1.07599739384972       0.328269326842208      -7.646469919062297E-002
 -0.346940116923894      -0.469404089121428       0.896119774869370     
   1.62553544947568      -0.570375421770299       0.277754456703874     
 -0.531330828912551      -0.957744908796842       0.261474674960354     
 -0.696334998958075      -0.539579478044012      -0.463327344562506     
  4.951098850101739E-002  0.484091055026521      -0.110569826301507     
  0.640341716074073        1.72874294433442      -0.637257932290381     
 -5.117252381032204E-002 -0.889719463916624      -0.752111081340499     
 -0.307506906943983       0.911647303939819      -0.882814129069246     
 -0.168973345748360       0.409116930815544       0.469537981193175     
 -0.349547660319665       0.431506011628703      -0.105042691272828     
 -3.960530990375605E-002  -1.51343963958930       0.954654860425153     
  0.582439162905855      -0.651461117322059      -0.868025971650354     
   1.38486305045952        1.65759137434674      -0.141574811842740     
 -0.437461790222482        1.16141999287161       0.617341185546449     
 -0.647694106067783       0.184716644255157      -0.245270940948567     
  0.810599691756889       0.555918603117529      -0.200422196018703     
  0.237853958744358       0.407977954886902      -5.206973816719224E-002
 -0.544543316453628      -0.281930982122394      -0.238968183759819     
  0.595338386989971      -0.334233280192162       0.611183601893030     
  0.652370610138823       0.950520858740959      -0.161720966257781     
 -0.974763906852341      -0.260526840627999       0.605271389739790     
  0.660081771601448      -0.715364316418234       0.593773076557190     
 -0.578600169157317      -0.285705095815023       0.486723668825889     
 -0.174420865439810       0.318854843621617      -0.674139377192989     
   1.35823497108391       -1.57650614752404       5.763078294754498E-002
  0.668541411519297        1.10304264392076       -1.14058267768871     
 -0.636154847437532      -0.291422407783213      -9.134845830448574E-002
 -0.259439745784202      -6.973730062998971E-003  0.976509873614245     
   1.04190825500165       -1.16014687282576      -0.898715415781247     
 -2.248929927396128E-003 -0.389820950061953      -0.155474917011025     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6101729894694       -26.0793083244512       -8.81381157883838     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.44035949764533       -1.31112861044840        15.2340035237513     
**************************************************
     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
--------------------------------------------------
  3.778755810429880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12526679581888      -4.656147861186919E-003 -0.103429725812732     
  5.162724378588130E-002   8.14371250689051      -5.035023410819222E-002
 -4.109503405670875E-002 -4.475957006330935E-002   7.90995172243861     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22625960168236       0.887633365643438        3.36749678183835     
   2.02529495732638       0.985344127477656        3.32721941288180     
   6.16698036970878        4.81279263394956        2.88182939106210     
   6.25125245567464       0.874644450980332        7.29627304198990     
   2.14218049576542        5.18759488855061        3.13579081539568     
   1.96594297423646       0.765896570961598        7.38402721807718     
   5.73958229075337        4.71293251334387        6.94112374961224     
   1.86158467620397        4.94855347524632        6.91237694300102     
  4.900902945282784E-002   2.71733316145525        5.17543200292600     
   3.87891674284589        2.88469565721431        5.12609197399714     
   7.96380392692905        6.88657064672214        5.03639353624331     
   3.87581994728174        7.02642011125385        5.09531787042550     
  6.148434045319116E-002   2.86315846971954        1.34502262561274     
   4.10195561541343        2.86501671818662        1.25082869440379     
   8.01608276528487        6.85833189667351        1.11285052462930     
   3.99202319633440        6.89175163106667        1.12917102815468     
   7.75535427937113        3.00140809938289        3.25927893475110     
  0.281667532911557       0.793012537088608        5.00035498223171     
   5.73779432503558        2.45628974042224        5.37671346514618     
   4.41235785725645        2.48613103963066        3.24035491429284     
   3.30849673735407       0.954057585050978        5.26626452188408     
   2.08370342301220        3.48109472803937        4.90097332303389     
   7.74154895526021        6.34350884412396        3.16260313336632     
   7.74251965933370        4.55131616417154        5.53235954225865     
   5.89479668535506        7.36732628410657        5.13049060967858     
   3.57623001809523        7.21587497640589        3.18465797308186     
   4.32736046522910        5.10572749007603        4.66578905997962     
   1.92531351120516        6.68594644818383        5.18910025644079     
  0.176791273074406        2.50255510344908        7.17828902560732     
   7.58302568193549       0.866332306916610        1.54149485810179     
   6.05790924436443        3.21735246399357       0.790467622802986     
   3.58271814303205        3.47766397692456        6.98173235623105     
   4.30332255873039       0.807267126206887       0.716206889418630     
   2.18543791884463        2.40622594622302        1.50867208411509     
   7.95473485633815        7.48198270155995        7.11634079117298     
  0.358298404653298        4.61862350442437        1.30594149243147     
   6.13541214149514        6.44442399094672       0.938470653685230     
   3.87137005652166        6.54084030442014        6.97015017550538     
   3.66233647165632        5.04853075029836        1.52261070029173     
   1.79327578390496        7.32887331476784        1.33525726657326     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.412775915756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.23028198616144       0.304331783642090       0.558521451769866     
  0.154850721392594      -0.775032981591440      -0.299793323221948     
 -0.904823294327327      -0.496804140762315       0.675715275403377     
 -0.976490170331240       0.242764639830542      -0.740801130159258     
  -1.20734833013118      -0.401957030880023       0.581135358773909     
 -0.180636572860498       4.281735724502937E-002 -0.519678998107237     
  0.309763625916022       0.679055661252550      -0.869150599318965     
 -0.456321059206227      -0.545081234811759       0.486212135392043     
 -0.527934608027376        1.29566528643379        1.92899271600808     
   1.06981793386912       0.289114701785432      -8.501707699663852E-002
 -0.317348744135564      -9.745664308264719E-002   1.11986066811630     
   1.06395189858708      -0.371450907213598      -0.209329958797001     
 -0.453811899934890       -1.53998787072289      -0.172642682230002     
 -0.708347524779437      -0.432115608142614      -0.408442684002172     
 -4.129950501936087E-002  0.383528017267503      -2.228550910820679E-003
  0.447744874534842        1.43477940761143      -0.280368251852655     
 -0.119353858203975      -0.417985639468695      -0.926529947344913     
 -0.509399610615558        1.04555429696960      -0.728764914398706     
  0.441124179811343      -6.315251504440979E-003   1.00695344016411     
 -0.382355771036832       0.334067614736720       -1.05727909291728     
  7.231592983286482E-002  -1.95126103813023        1.19376728904359     
 -0.413223316507198      -0.392943773786183      -0.714579069714510     
   1.16761065150383        1.22799685300179      -0.572043128442714     
 -7.316222623422444E-002   1.16040303809600       9.025115769865252E-002
 -0.700416621078582       0.214507604906569      -3.824335058910813E-002
   1.15867526741467       0.477724084773778      -0.219490651347773     
  0.117728585550510       0.733901524388162       0.145557616503336     
  0.194876664582952      -0.477659879976391      -5.637458166009194E-002
  0.583767954901667      -0.725636639072689       0.365082675322718     
  0.692627848172899       0.821719992088624      -0.305444397232757     
  -1.30719609790085      -9.392438293121169E-002  0.619537763879654     
  0.852326309705355      -0.786364130766871       0.881600353088289     
 -0.252930633420720      -0.418806043340391       0.264912948966844     
  0.105913984495393       0.357983833749772      -0.538963190649879     
   1.38095329360890       -1.39574091861647      -0.118510908019057     
  0.632028716420567        1.68528330825279      -0.698478325190986     
 -0.270877327509795      -0.174375163336263       0.250643281096958     
 -0.288500443635626       0.163423868523833       0.660401480132863     
   1.05481842071977       -1.12913330622143      -0.809287669963550     
 -0.175442568852968      -0.289772978244672      -0.480596510517702     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.7615365841991       -18.7046526879049       -8.10741016634198     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.96793884368636      -0.822880529396399        17.0364604553428     
**************************************************
     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
--------------------------------------------------
  3.778755810429880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12766757376249       4.292550703730474E-003 -0.113756209717495     
  5.158488927128697E-002   8.14361705587445      -4.225815080241525E-002
 -4.104214149638075E-002 -4.470196095521661E-002   7.89977098872589     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21961125119321       0.901887690604350        3.33259365300117     
   2.05311196746754       0.983845006091562        3.31629493600682     
   6.18491233742790        4.80760234965361        2.88725401585684     
   6.26394652336233       0.886896075600637        7.27138497039736     
   2.14873612208920        5.19627904488962        3.15203350157663     
   1.97525433911417       0.768377608696875        7.36735907023820     
   5.74892178600964        4.73190280921639        6.92680393663688     
   1.86323429988656        4.95686259071696        6.90049374409351     
  6.504659671305682E-002   2.71507157917196        5.18494010826919     
   3.89783812798265        2.90171665871487        5.12143626667790     
   7.95508975817154        6.87872769667802        5.03026380411044     
   3.89231797946683        7.02158407499860        5.10568162168223     
  5.760992295978865E-002   2.87014982967516        1.37699398735577     
   4.09965099219514        2.86071967773600        1.25182823603275     
   8.01896700164370        6.86815019015288        1.10494565841889     
   4.00850484720684        6.91145557269330        1.11616959173626     
   7.79960150449651        2.95475390297610        3.23048867891205     
  0.319410961114222       0.812034841877102        5.01129652458912     
   5.72778046171209        2.50302788512742        5.31840309777622     
   4.44057356936769        2.53811340468629        3.24045496097835     
   3.30502862632795       0.940381384773503        5.26194135409020     
   2.13627445255194        3.47724951195239        4.85600466306684     
   7.75394178861650        6.39887086878322        3.17417275807912     
   7.68285829151495        4.54773633403411        5.57745855046822     
   5.93294574921735        7.36836238881564        5.09547668240133     
   3.54974562745958        7.24565976955227        3.19178727960447     
   4.35661483472356        5.14915141570332        4.62684286792414     
   1.83977390303553        6.69689392951328        5.17740991243904     
  0.190898870648190        2.52875494706172        7.21140325905139     
   7.58587035591965       0.885375539333441        1.53550881745892     
   6.03891989108092        3.17809355930187       0.800907437583336     
   3.58635894639228        3.50192807880506        6.99089257206980     
   4.28164454370924       0.832395114056189       0.731668252027934     
   2.20486830658256        2.41356132934075        1.46800361874312     
   7.96659136606181        7.44944323828560        7.11805718962878     
  0.370638561244551        4.63511437950986        1.24148711068383     
   6.11007411269435        6.43140008845559       0.891624614612608     
   3.86289780252845        6.54057161338141        6.98562618075168     
   3.68041851833635        5.04022011105377        1.51674538819346     
   1.79109998338241        7.30682462002968        1.38025730918162     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.593651806113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.26274038883659       0.270863960428802       0.778465071352247     
  5.054716506048711E-002 -0.658606759718288      -0.178593847914255     
  -1.32414023100565      -0.518243512068778       0.686567448337680     
  -1.01332772670479       0.283346774422060      -0.681087209580516     
 -0.696181942152550      -0.181955619664484       0.116558283597283     
 -7.570615721432507E-002  7.587445435712532E-002 -0.588916942814013     
 -1.275344949768129E-002  0.525523871660971      -0.582961078575338     
 -0.401571666939710      -0.541514780286735       0.769898428279729     
 -0.545982957236951        1.29672132035701        1.88890599110622     
  0.854749743808602       0.182459737051227      -8.982449106129947E-002
 -0.427611155046175       0.494011046381111        1.10247520048812     
  0.684503378745315       0.100842355128153      -0.597180914899861     
 -0.219369488080406       -1.39437581552308      -0.693381191585735     
 -0.692303634758582      -0.135472147846335      -0.455671115273938     
 -5.202604671819056E-004  0.161143806219324       0.112976761242092     
  0.182976887031855       0.883604639616967       7.244630768157552E-002
 -0.194520497834710       0.134669511698798      -0.563576467921043     
 -0.700618490577380       0.835854771347506      -0.493556378230523     
   1.06871648402295      -0.388258637793063        1.38323787080098     
 -0.433896274729157       0.152784381520188       -1.51264017466938     
  0.192252108090712       -1.20594510272868        1.30426825182831     
  -1.22549210293443      -0.188803642973669      -0.470873205299779     
  0.978203638558410       0.939261474100960      -1.746340268545238E-003
  0.411785823204579        1.12729718805115      -0.556868014556661     
   1.55458185645403       0.333544548662118       0.112980625182564     
   1.35073236244965       0.290490139729834      -0.359161874459661     
  0.198431760707312      -0.160484770198039       0.171119287773506     
  -1.39736381737940      -0.847716499236089       0.130300820254608     
  0.455878132530988      -0.980523868589376       4.380926442782375E-002
  0.707729300178739       0.549149100100898      -0.578781254271952     
  -1.18864104837526       9.074017882600989E-002  0.550143246829542     
  0.902668013390963      -0.924035926152007       0.696508660567669     
  9.509299819659099E-002 -0.659187701422221       6.930627932137616E-002
  7.699597822540394E-002  0.271297738512134      -0.279207690145362     
   1.19943258140906       -1.11140937028893      -0.905680154888863     
  0.414332062583563        1.54211938481881      -0.232314544019446     
  0.200164764296038       5.015867257817826E-002  0.664198229796740     
 -0.391461189285894       0.205826804474922       0.526646062668075     
  0.961009876483317      -0.722622825979774      -0.580832174005712     
 -0.328694103666038      -0.172610477558755      -0.743458551143086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.4380115966815       -16.6283270582372       -17.7812021640472     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.08342995045354       -1.09696366527958        17.1641151632559     
**************************************************
     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
--------------------------------------------------
  3.778755810429880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12963109153632       1.420315265397005E-002 -0.123189040671761     
  5.156663283303546E-002   8.14372466093406      -3.858830651175922E-002
 -4.098148936535007E-002 -4.463590033817355E-002   7.88809669670397     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21084187927119       0.916980635595281        3.29890146914569     
   2.08041289127591       0.982187703406959        3.30449749165578     
   6.19953844040766        4.80227853392009        2.89259153845024     
   6.27480353976680       0.899622713506938        7.24435430460342     
   2.15280015475188        5.20558583207097        3.16449933111429     
   1.98502456522556       0.771881992484531        7.34938795185281     
   5.75688011083223        4.75313656666759        6.90730311713692     
   1.86379855315347        4.96509222776454        6.88569671648495     
  7.870227324033491E-002   2.71912586050526        5.20110031330700     
   3.91976155709968        2.91924423449879        5.11273878079965     
   7.94393337101268        6.87480416973460        5.02684571797311     
   3.91270586375877        7.01838988013690        5.10783477060814     
  5.369133920588159E-002   2.87052651188409        1.40489768221781     
   4.09346026569695        2.85569550590587        1.24957236421332     
   8.02151593577405        6.87966009268418        1.09367331040738     
   4.02318084368227        6.93623981147010        1.10088077298419     
   7.83958162311557        2.91331784100388        3.19240505925055     
  0.345834761973294       0.842339531696765        5.01646614734853     
   5.72994204016093        2.53944582589970        5.27897679693605     
   4.46202150362027        2.59211617498831        3.22536555121876     
   3.30933012685382       0.916326783531775        5.27509499513241     
   2.16789769665273        3.46814005805397        4.80103338277964     
   7.78015811681940        6.46748805774782        3.17200925060448     
   7.63017773651419        4.56126657515499        5.61057897755552     
   5.97459546524029        7.37181235587196        5.05771718258086     
   3.54702362542364        7.28234576835609        3.18604646898815     
   4.38544708229490        5.18243402953833        4.59013822192584     
   1.74991986306195        6.69899912137086        5.16314788271624     
  0.213222396870263        2.53992897573329        7.23934040074341     
   7.59953662674827       0.914077410353780        1.52022677422579     
   6.01176452914933        3.14132700706991       0.818829917519262     
   3.60323468889611        3.51129977839263        7.00231853750726     
   4.26088604128464       0.850301071486515       0.746389569448184     
   2.21379866419934        2.42138715624671        1.42688081409793     
   7.99714600632003        7.40135207252556        7.10543378178944     
  0.390436681529024        4.68079991269571        1.17416412590795     
   6.08678171921175        6.41719441485178       0.850330141788568     
   3.85074261922799        6.54441743775634        6.99951329480008     
   3.71531616316106        5.01845090375066        1.50256387704107     
   1.78338113644948        7.27994370523078        1.41427927531805     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.893267129759     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.02058668691630       8.424421522078948E-002  0.901997523954952     
 -0.295427675293919      -0.499260017850201      -9.418322171108766E-002
  -1.24836119683572      -0.169668658081932       0.559422421134053     
 -0.749645229610996       8.404659361954343E-002 -0.611040846955777     
 -0.512446010341497       6.124325370549233E-002 -0.462172950585776     
 -0.207877309484465      -1.149172065168766E-002 -0.586439301302092     
 -0.232332514608788       0.394914690318214      -0.108657863492306     
 -0.498255481780847      -0.503894922657357        1.07138825875758     
 -0.643505814058239        1.26201241559067        1.57917182971870     
  0.510888351610941       4.894299281763753E-002 -8.139458894970548E-003
 -0.532590355460384       0.715199477147224        1.11069865736972     
  0.482137395432744       0.438268494298140      -0.824042523752564     
  0.105898025724433      -0.742358093338518       -1.40775047171892     
 -0.641079508877935       0.248244620280379      -0.528804360765891     
 -9.663540618304167E-003 -9.380100545358286E-002  0.271974815257947     
 -3.024672079167364E-002  0.230246083776759       0.407344522013535     
 -0.302441188915637       0.651083511855551       8.084819330793064E-002
 -0.694167843691514       0.805092256117829      -0.289298891294666     
   1.47796415277601      -0.637097396256284        1.49028833945823     
 -0.476636801216860      -1.454515983760491E-002  -1.66686584879840     
  0.347357175980530       -1.05498993567012        1.22370024094951     
  -1.53091287296136      -0.100361829647791      -0.143537101163489     
  0.471533751661637       0.308872374283486      -0.522602456814457     
  0.959501686850354       0.823599642567015       -1.11047386891072     
   1.56327906509364       0.553410779540055       0.316519462520851     
   1.48017605648888       2.111157994838065E-002 -0.406028156345431     
  5.442780047564456E-002 -0.217574416108955       0.349000834101551     
 -0.616938915541782       -1.03121551898862       0.166352512028714     
  0.266694672786653       -1.06830742162877      -0.201831447595658     
  0.603247295744815       0.340503181327452      -0.727915347580906     
 -0.943293986191903       0.248203832431745       0.383514864257026     
  0.796700746088520      -0.987299833921284       0.398622873995577     
  0.356954908151908       -1.01756383710842      -1.516379629472681E-002
  9.022504291164524E-002  0.179430673167769       1.109126978154278E-002
  0.809240665828783      -0.534027840232018      -0.857372462400663     
  0.155844737475903       0.644180663772685       0.225980343923023     
  0.522848112790555       0.336735381380850       0.955634029715633     
 -0.457040058559044       0.223908576602194       0.278815631876016     
  0.794498083107571      -5.250739268081204E-002 -0.319595837882271     
 -0.227828453225559       2.194714772531864E-002 -0.879041039881352     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4856858697614       -23.7559660774152       -21.7424468382728     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.90168386549564        2.33555725162014        18.0311085847710     
**************************************************
     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
--------------------------------------------------
  3.778755810429880E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13084947029899       2.338209095052164E-002 -0.131402002792108     
  5.156099807751548E-002   8.14549980371783      -3.532614104069583E-002
 -4.091882733471613E-002 -4.456765059430405E-002   7.87603554020591     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19885957035557       0.930269944691711        3.26616753677139     
   2.10672353661223       0.981339245790043        3.29193404889903     
   6.21174738715512        4.79672442752788        2.89776598200430     
   6.28320193180479       0.911538505653408        7.21617680716145     
   2.15535339517719        5.21657107066543        3.17508508098267     
   1.99347855578257       0.777040538350550        7.33059238647330     
   5.76418785597079        4.77677780575204        6.88686073074338     
   1.86405422997933        4.97354678565147        6.87376940721954     
  8.722380666199715E-002   2.72968669118702        5.22399120200175     
   3.94242882874649        2.93620550492173        5.10022116810668     
   7.92976688731182        6.87589212058200        5.02846034903937     
   3.93395425626896        7.01765094959962        5.10801794911963     
  5.119159469585237E-002   2.86777147222000        1.42537162063796     
   4.08414384519437        2.85375906193946        1.24420736140466     
   8.02416357506451        6.89241622960454        1.08286367020347     
   4.03805935507562        6.96426271167018        1.08895983561391     
   7.87487810172455        2.87934429207773        3.15530903074027     
  0.358238905234913       0.878418852311081        5.01932596386980     
   5.75276170570280        2.56803107085102        5.26156221246370     
   4.47712091354397        2.64704233322209        3.19454197626036     
   3.32278507379392       0.880102104815036        5.30577909415357     
   2.17309264596443        3.45938227760315        4.74449726550091     
   7.81124903271667        6.54165087330825        3.15355971640756     
   7.59360290838691        4.58893794563827        5.62917883173800     
   6.02763293328616        7.38230776728862        5.02604191260574     
   3.56350143283555        7.32143766011267        3.17502507075114     
   4.41517758950209        5.20869455178891        4.55899761614099     
   1.66288219566492        6.69106169151088        5.15262863320555     
  0.239976071483049        2.53601330357986        7.26709727338462     
   7.62051858220053       0.944273264760910        1.49472234295429     
   5.97505796065749        3.10676862559301       0.845016606061469     
   3.63210273350942        3.50536123927661        7.01284605475626     
   4.24376467748333       0.857079069566625       0.763184966273174     
   2.21093168424857        2.43119038310058        1.38859394713427     
   8.03495524786784        7.34924492851562        7.07859687795861     
  0.410922681757029        4.74518133051814        1.10984402144858     
   6.07034755024011        6.40727663203881       0.823883254261933     
   3.83057193333564        6.55282751515040        7.01256808193233     
   3.76273134137987        4.99448856533025        1.48600960598300     
   1.77156106241666        7.25720784595793        1.43781049339075     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.036102464423     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.693907399666980       1.382953788920015E-003  0.850523129422730     
 -0.655004014575241      -0.301227000669957      -4.820109862948786E-002
  -1.18330783399204       0.124461493348026       0.334964880801031     
 -0.526988857629136      -3.744286560346802E-002 -0.477806423252739     
 -0.370938266955196       0.273568853429268       -1.08263783840790     
 -0.323333432472082      -0.134808317612369      -0.469906788901105     
 -0.474306005953540       0.242596372293295       0.441483417484480     
 -0.553985187162918      -0.487397006582770        1.38746405199778     
 -0.738974580298308        1.19766387783335        1.14886128841307     
  0.215465579465539      -3.126728256168942E-002 -1.428036510629586E-002
 -0.704262147572451       0.783485047225479       0.903829373551763     
  0.412501062794470       0.731759775922072      -0.864000064593991     
  0.429572918823014      -0.149574546538288       -2.14126779336407     
 -0.616732333612537       0.580693091512336      -0.710186343211891     
 -1.049986496796848E-002 -0.293730059192339       0.383084700040091     
 -0.152871251619789      -0.294908078415452       0.710612853301789     
 -0.450775417436394        1.06369085867366       0.772480138026536     
 -0.571671415592193       0.685284014538971      -0.131589234540097     
   1.46589813116606      -0.775583860937432        1.38722049869509     
 -0.507544049346317      -0.246026117702642       -1.11699809680882     
  0.468774402481040      -0.827818041511251       0.923314312711909     
  -1.26871968920641      -0.177742250394332       0.247931339149404     
  1.614634754629515E-002 -0.155415837240616      -0.665594914362827     
   1.43694554372121       0.492917262434800       -1.51274840013297     
  0.871018319704666       0.674085408460838       0.482170203278345     
   1.55411887200098      -0.226172194153567      -0.247802441001242     
 -0.100355536403673      -0.253243884041592       0.534911664454148     
  0.670588196259200       -1.12437321558510       9.921363341226322E-002
  8.253389861335999E-003 -0.957991472844289      -0.464034182649561     
  0.402032668331294       0.104425458591565      -0.759702298484576     
 -0.446806942016301       0.393618040695916       0.139807798876709     
  0.550862072117802      -0.945926596147753      -0.117213711842045     
  0.551471766770811       -1.19414645598867      -7.926637358762240E-002
  7.806562287219052E-002  7.278613577473071E-002  0.307811008709344     
  0.425630942191788      -3.066667702950351E-002 -0.756885566914794     
 -5.830724977658927E-002 -0.297843173954685       0.603158747252656     
  0.740410437121554       0.609337861263554        1.11118308547272     
 -0.453671595985884       0.220128933626223      -0.211377115404331     
  0.507585743317660       0.435181211935393      -1.477216210263655E-002
  3.331250627035022E-002  0.238850162803382      -0.882615208879047     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1654831381243       -28.7281450223977       -23.5348590373879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.30065009361804        4.27225724665353        18.2652684003046     
**************************************************
     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
--------------------------------------------------
  3.851010695702576E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13278901587809       3.187766240044115E-002 -0.139609002295807     
  5.155133976699439E-002   8.14789104405456      -3.053099548539388E-002
 -4.085785300896146E-002 -4.450123905172516E-002   7.86429923230412     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18533588206831       0.942618276041736        3.23586581613812     
   2.13032662151677       0.981233705488538        3.27991145790185     
   6.22211336054706        4.79057118841777        2.90383724978668     
   6.29046358729249       0.921545773837505        7.18855841287957     
   2.15681291916342        5.22767777529193        3.18594011853501     
   2.00146696316129       0.782891813050899        7.31160527273136     
   5.77093817844380        4.80111146033065        6.86693601915126     
   1.86421554341177        4.98192431250640        6.86650277640072     
  9.227083214934401E-002   2.74562853517140        5.25391152655051     
   3.96707307684429        2.95218929402575        5.08723890225960     
   7.91296066870029        6.87971655949699        5.03525484096595     
   3.95771593553020        7.01726203352721        5.10913764836810     
  5.134662464562317E-002   2.86556823917426        1.43551502235354     
   4.07303627732456        2.85515962292482        1.23482451282526     
   8.02849838170001        6.90572199890267        1.07600669352668     
   4.05325743544405        6.99106856033610        1.08165794720897     
   7.90605783590661        2.85776756141947        3.12968570386637     
  0.357097944703102       0.918100639554488        5.01866465812505     
   5.79552656033432        2.58459830806652        5.26158761704627     
   4.48636801232683        2.69991034182983        3.15540250580463     
   3.34860341726722       0.835224416794471        5.34860063116334     
   2.15884271801251        3.44870757476942        4.69115550105628     
   7.84414608413706        6.61305326714130        3.12262467143850     
   7.57835336249746        4.62327830153808        5.62221596711088     
   6.08981039700466        7.40087861805218        5.00134855522595     
   3.59566917236785        7.35625316203989        3.16292475573395     
   4.44105132972803        5.22895828384073        4.53782368323330     
   1.59085188362243        6.66920744741547        5.14152742410579     
  0.265805089314629        2.51780587230013        7.29341442261753     
   7.65245585442632       0.972265508736247        1.45807156969456     
   5.93757057282473        3.07937184330175       0.875489386140308     
   3.67399962288175        3.48521449117521        7.01478069207556     
   4.23377554853803       0.853839567661046       0.777697812853937     
   2.20231408345460        2.44016413166450        1.35731813412257     
   8.07836767955013        7.29579909099951        7.04130280687128     
  0.428745085971185        4.81514050642555        1.05374262182346     
   6.06513210667694        6.40907883199539       0.814151525587272     
   3.80257178060518        6.56465219040599        7.02234395284666     
   3.81494405022983        4.97266001581564        1.46872360679670     
   1.76017734719360        7.24118388026366        1.45145648651139     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.962348552966     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.263672080295305      -4.844228394837619E-002  0.671186389633235     
 -0.982643082341560      -0.175244439690837       3.617117585311419E-003
  -1.11827148331702       0.366745378705648       8.222029484893162E-002
 -0.374505719430683      -0.119539093146048      -0.334055382757945     
 -0.267851708980807       0.476864049721371       -1.60437407073977     
 -0.410933353406717      -0.346333206356115      -0.276091982549523     
 -0.580127166103359       0.156247963635067       0.925548218158396     
 -0.586182752716156      -0.402213509767690        1.60170563953408     
 -0.807810091462239        1.11382342905983       0.667637788011132     
  6.228243042988081E-003 -8.870800973797499E-002 -9.725370980554905E-002
 -0.594126518214674       0.694601948795896       0.468855049427599     
  0.371652383992822       0.974700157211659      -0.819639593934190     
  0.661087038104926       0.164938367135386       -2.56167163918272     
 -0.634077911173883       0.808466269592642      -0.891250836398763     
 -1.441500039666495E-002 -0.339476208273562       0.371719908422100     
 -0.214569781409089      -0.683805376725215       0.958518511087611     
 -0.628980316793987        1.33374979602382        1.13977068096316     
 -0.351749083017940       0.442312560839223       1.112432840329799E-003
   1.02000820525000      -0.785736905375186        1.10990919518480     
 -0.494879262374921      -0.503877672428722      -0.231377705643199     
  0.532225028932375      -0.479438318563339       0.457748358864600     
 -0.630841011106870      -0.347492991880696       0.680606034197816     
 -0.374349325375750      -0.459170136030377      -0.506596445716063     
   1.64470438691752       0.192448555033782       -1.63584735177064     
 -0.259844129517818       0.799806676818748       0.616478165700803     
   1.54809387389293      -0.375788790408759      -1.514952578170407E-002
 -0.184143039002227      -0.384495664710768       0.696130154006190     
   1.96385148842135       -1.15923776752964       4.367150641891099E-003
 -0.281892234175051      -0.660325089746367      -0.723261472818240     
  0.107617874973248      -0.125882637984880      -0.647607174437832     
  0.175736388950985       0.491895925282975      -0.121036686795209     
  0.247375400098645      -0.824737919417051      -0.590483914814576     
  0.679987562002458       -1.09006261629217      -0.118544355582048     
  0.115189999041878       1.568620340818716E-002  0.555544208474323     
  8.174672357154787E-002  0.365663822976207      -0.480453174770195     
 -0.186520730942765       -1.06342227805398       0.821880713025264     
  0.843370475907847       0.768300461196363        1.09166432879380     
 -0.344680309926373       0.147227147726083      -0.709808175614186     
  0.188381787364792       0.685019513562076       0.246820969596966     
  0.384242415802952       0.448628167996490      -0.795298690809908     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.68839136315011       -29.9478019759014       -24.8986432216315     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.59992049320469        4.95002484088465        17.5744756657012     
**************************************************
     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
--------------------------------------------------
  3.851010695702576E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13646053183201       3.950533701508538E-002 -0.146429909124985     
  5.153106540899958E-002   8.14956407821933      -2.455634039899919E-002
 -4.079752948659719E-002 -4.443553634612681E-002   7.85268819071396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17301364260901       0.953944939332603        3.20780438779213     
   2.15249739805768       0.980770101147846        3.26968191539077     
   6.23224897303194        4.78449541447212        2.91204080823047     
   6.29792190819502       0.931528280039474        7.16128680771460     
   2.15844031268067        5.23825230992958        3.19701007279804     
   2.00959545379895       0.787947700979606        7.29333255403261     
   5.77773263872153        4.82511710579455        6.84984247638403     
   1.86406320926731        4.98860900810768        6.86382113728900     
  9.365898616007343E-002   2.76567446830074        5.28616239841477     
   3.99280809583051        2.96535017648650        5.07546508418656     
   7.89626812843238        6.88583022891061        5.04516178984267     
   3.98113742706900        7.01910710560418        5.10964420304639     
  5.581680110550133E-002   2.86488149005393        1.43555558978455     
   4.06212679270527        2.85826397173039        1.22292510306042     
   8.03533281748211        6.91616462976734        1.07286904938195     
   4.06928412734374        7.01030368833422        1.07880840731923     
   7.92828337290375        2.85222129922789        3.12024646921866     
  0.350389765845766       0.952776537986157        5.01661721533554     
   5.85401389829155        2.58796016180804        5.27380990679746     
   4.49341843747697        2.74857570560823        3.11624570631266     
   3.38427469178373       0.786054435894776        5.39556873819387     
   2.13815289815391        3.43457338823626        4.64580022136381     
   7.87512283993697        6.67268827104010        3.08328371148556     
   7.58382869803812        4.66462942785839        5.59345248729740     
   6.14391295992928        7.43152243572039        4.98408314274681     
   3.64842196813442        7.38342095712627        3.15139564562903     
   4.46474793492596        5.24246629578223        4.52530163934677     
   1.55343901792303        6.62608169410071        5.13280372988848     
  0.289056488039568        2.49015738111614        7.31190084755847     
   7.68807921080086       0.986970525766254        1.40792964989236     
   5.90930938494712        3.06217161207839       0.907390689678143     
   3.71735853300072        3.45327940591460        7.00623235182528     
   4.23144887745489       0.844906211478144       0.790879589300842     
   2.18984694744369        2.44767834025408        1.33650679563722     
   8.11978420188339        7.24452426232214        6.99673145228028     
  0.441733746812278        4.87946224666461        1.01022864644088     
   6.07669270762086        6.42121345377093       0.823080881555340     
   3.76870762926406        6.57065450625307        7.02181397615507     
   3.86703032988745        4.95223229930655        1.45401939675683     
   1.74978005529056        7.23443141710770        1.45474661339087     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.794938526189     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121473506064484      -6.519318083723072E-002  0.466953086107678     
  -1.19634431006922      -0.134419101111474       5.478459273813505E-002
  -1.11292911539354       0.519173506405719      -0.143550510546126     
 -0.338869315815662      -0.159361321865335      -0.214525850764063     
 -0.152172394002653       0.591954186501048       -1.92781047899385     
 -0.428580758185110      -0.593965100748153      -7.417775684893095E-002
 -0.556790913184284       9.821183199610782E-002   1.24858494972897     
 -0.547829123891860      -0.286112355624140        1.65779199620863     
 -0.837788539803896       0.947787813440821       0.159410847168554     
 -6.538570943518557E-002 -0.131257374077036      -0.184615745367003     
  0.211329114531697       0.461378409400150      -0.113048162480804     
  0.309661417478112        1.04678175890669      -0.734238222626743     
  0.745965686439153       0.216015033228860       -2.53564366484012     
 -0.625232327886295       0.925816222911730       -1.03638531046383     
  2.791312402670144E-003 -0.248129727186261       0.230081155788675     
 -0.244366444466424      -0.964595666392759        1.07200595050221     
 -0.758537948490591        1.41174138566712       0.966925550431985     
 -0.103645769938813       0.195342688200680       0.110279036895142     
  0.401550207403043      -0.682630588535270       0.782940241553109     
 -0.445600446428239      -0.778217952370570       0.718298461654366     
  0.516246336783311      -7.215307049229994E-002 -3.844560999156262E-002
  1.715673228320696E-002 -0.489585585027332        1.01183391123370     
 -0.632014347311873      -0.594038882988599      -0.127108846920908     
   1.50853384735295      -7.999040970807234E-002  -1.48645378528271     
  -1.36952046109084       0.922622421646104       0.696798649575418     
   1.38335428963798      -0.360168949916539       0.151150623205033     
 -0.183445712356936      -0.548582288678976       0.816721803970471     
   2.51560188088547       -1.05014339516853      -0.148252972640303     
 -0.556284220284116      -0.221521383033904      -0.901293331751808     
 -0.165555164706612      -0.285089293919143      -0.405823077030042     
  0.769035332187062       0.513584930304891      -0.369725501473797     
  1.019908690974874E-002 -0.645455436766373      -0.906917370403363     
  0.734188514224440      -0.784639762923456      -0.150603390494236     
  0.195977038982689       7.169239292791287E-003  0.731075740712619     
 -0.173764126048029       0.616713435739741       1.383293695880038E-002
 -0.278532509792314       -1.54392256515420       0.905806485140528     
  0.824560474361386       0.777468679155147       0.890729685522655     
 -0.117056925328889       5.471175686261066E-002 -0.929694527348405     
 -0.102820737865673       0.803934070592935       0.396442072342076     
  0.726517144683178       0.582755512326730      -0.650366927738424     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.95120314697551       -27.8432241692767       -24.5735914226734     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.13934967002015        3.90422134583591        16.2851743586393     
**************************************************
     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
--------------------------------------------------
  3.851010695702576E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14035304335307       4.707189414209371E-002 -0.151572901832744     
  5.148628653360834E-002   8.14985428802061      -1.552292420856466E-002
 -4.073517689147892E-002 -4.436762363081304E-002   7.84068659420863     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.16113100923804       0.964448019865813        3.18271302300089     
   2.17269797534615       0.979272764779289        3.25970797429634     
   6.23967774207387        4.77863690775234        2.92313495190141     
   6.30516834863199       0.942475581507946        7.13489586782577     
   2.16051775999216        5.24700067056723        3.20747944007834     
   2.01577388607575       0.793244553713352        7.27585984103616     
   5.78352508387912        4.84813037869614        6.83666113174795     
   1.86426456084200        4.99329075860741        6.86660473703504     
  9.119766359871335E-002   2.78729363589171        5.32001230419855     
   4.02021401998061        2.97577740071815        5.06382030546072     
   7.88185434054230        6.89566413998429        5.05965528242551     
   4.00425622302831        7.02440240423429        5.10924446426319     
  6.369527847165878E-002   2.86624415572189        1.42449539376748     
   4.05029160909362        2.86364266514088        1.20898211362168     
   8.04230651679814        6.92248591354335        1.07444743395594     
   4.08498250661225        7.02258510082644        1.08475419514321     
   7.93441166158926        2.86958855354341        3.12800106024521     
  0.343652426714419       0.979307534549108        5.01589420460628     
   5.91966734157803        2.58208038909031        5.29765205024779     
   4.49976524786440        2.78167900520789        3.09197816070065     
   3.42614783513597       0.736007861876407        5.44272884041205     
   2.11517898341401        3.41587401598974        4.61445542444547     
   7.90114156541281        6.71902287404515        3.03718563428778     
   7.61441779939033        4.71141505718763        5.54537180285800     
   6.16778301633152        7.47501170710925        4.98421553167155     
   3.72360536851508        7.40694579881801        3.14514152307325     
   4.48386987038362        5.24613114254028        4.52942002645463     
   1.56363234485840        6.56509952894444        5.12590101440733     
  0.307282371839060        2.45993498410044        7.31970560453106     
   7.72069437327126       0.989958622160852        1.35031838632007     
   5.89425287476501        3.05719110744273       0.935116760625335     
   3.76275821886921        3.41274808069009        6.98944072696851     
   4.23669895763818       0.829612244470567       0.805896162610275     
   2.17613509541330        2.45800727781352        1.33086954863196     
  1.578420720303437E-002   7.15726504645177        7.10506821546412     
  0.451754268165758        4.92933732007974       0.983707148122337     
   6.10374951136421        6.44224045878782       0.847865887473153     
   3.73049228997740        6.57374242132115        7.01693564785411     
   3.91575189158119        4.93635492260927        1.45258799830192     
   1.74369960478154        7.23652455444212        1.45170898027391     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.770079805385     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.474645501716748      -6.559465373044822E-002  0.251281258747156     
  -1.33762484231825      -0.136520104439551       0.106347688854180     
  -1.03088116086473       0.601761497145583      -0.346516400961046     
 -0.357158111200344      -0.200420994124064      -0.101099979652440     
 -0.128247232901115       0.542161333943425       -2.05076666812163     
 -0.425860807535391      -0.857910148749519       0.104788581693224     
 -0.347499452260080       4.389239100203374E-002   1.39543589726083     
 -0.477224180464972      -0.226050245687968        1.59407465779308     
 -0.795985425359689       0.707273540825429      -0.414032242909424     
 -0.113821498799722      -0.167531066042984      -0.217603451160742     
   1.42569584264502       0.206077896279194      -0.814490548558776     
  0.229843061011744       0.895714600272060      -0.590710993814544     
  0.673806274092719       0.158616358908961       -2.01799654565728     
 -0.448668316612508       0.933423489474723       -1.04573077965480     
  6.234924912536086E-002 -2.577879967261133E-002  1.125121025576797E-005
 -0.239229692581246       -1.17274995486051        1.01298641207724     
 -0.816374055741336        1.31733617498890       0.325862059205276     
  0.129222737351107      -8.073928585018063E-003  0.169172921549455     
 -0.191194499678141      -0.465209979361091       0.467658607202617     
 -0.429571377311317      -0.984257309903759        1.39723299634211     
  0.446265041841066       0.370669117909283      -0.488218836861335     
  0.603591495756506      -0.561518576582534        1.18886570070984     
 -0.790618375524644      -0.624382315544704       0.605542921322435     
  0.996350071676173      -0.319952430010048       -1.07994092729659     
  -1.79828318462634       0.874925970246701       0.727207239543628     
   1.09391592289577      -0.237737411423936       0.204445425861504     
 -0.136428639133984      -0.636792345206716       0.895489557871064     
   2.00182954472985      -0.675687610810513      -0.318949991413161     
 -0.757201753683437       0.258932053270789      -0.985718441347117     
 -0.381913947829695      -0.202088815407652      -6.311833827362343E-002
   1.11653592933619       0.479421573387451      -0.553901443111578     
 -0.183905785472111      -0.418741015442143       -1.02706994174882     
  0.690717339585594      -0.438921602629687      -0.153694375552466     
  0.348128289152861      -7.410522441004063E-003  0.803294997502536     
 -0.334288648571209       0.780121219643394       0.490514068917534     
 -0.317935909677662       -1.99108795376488       0.901255968873778     
  0.608228397748824       0.647997143830982       0.555540278216765     
  0.207411242251352      -3.499202831691111E-002 -0.822483973803599     
 -0.311503516998198       0.964385622332072       0.385772662971835     
   1.05052420217707       0.659634302357271      -0.477032522835469     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4989242640172       -24.3784512048037       -24.3487048168501     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.58123151536700        1.63884118706906        14.9687701136890     
**************************************************
     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
--------------------------------------------------
  3.851010695702576E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14650639908326       6.147037316271190E-002 -0.159559500726621     
  5.136463200207499E-002   8.14744031725000       5.104015956358753E-003
 -4.062015638641985E-002 -4.424234649037924E-002   7.81854750458624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13788455014395       0.982895477418002        3.13551576357810     
   2.20595782599941       0.974520572311764        3.24312774987512     
   6.24679381770222        4.76853850648564        2.94845447484403     
   6.32111931225838       0.961661568651654        7.08918019287812     
   2.16317848514354        5.26306817063068        3.22334311472582     
   2.02392769896268       0.801244188925542        7.24666336160897     
   5.78863859836738        4.89291848314366        6.82099767082636     
   1.86132431802169        4.99736801984204        6.88208159261020     
  7.535982374406615E-002   2.83251325297849        5.38137329079692     
   4.07480972901817        2.98527516170761        5.04324165029287     
   7.87556251395905        6.91795959160898        5.08377254711828     
   4.05359372780305        7.03852362454338        5.10264479239808     
  8.823236214252091E-002   2.87181526911143        1.37921114126759     
   4.02413100666274        2.88119374726779        1.17065004244689     
   8.05783433185714        6.93284653613294        1.08429646105039     
   4.11397242006024        7.02299288127755        1.10827907464187     
   7.89817695987763        2.96079524108863        3.14860131932591     
  0.332056120571925       0.999146870226148        5.02309340369487     
   6.04171955315391        2.56184255703862        5.36821082595794     
   4.48790255814709        2.79855705951798        3.10119827399893     
   3.53741609391881       0.662832339425103        5.51991964568897     
   2.09267271058149        3.37417732094189        4.59912917518534     
   7.92376520080503        6.77822526990753        2.97918064938987     
   7.72252687229110        4.80528323137775        5.41662379255207     
   6.12976107518084        7.59041163665741        5.02046840621534     
   3.92048416783668        7.44893136365072        3.14862369250011     
   4.50848486776647        5.21798886537510        4.58663715188563     
   1.67247626252999        6.42105337136247        5.10508822260066     
  0.314240726862344        2.41718792183887        7.28369180395429     
   7.77354812410668       0.946829539026646        1.24094617491873     
   5.93209993882207        3.07486480361291       0.967701319054979     
   3.85117396651951        3.31908929774068        6.94080707359436     
   4.28388806566126       0.803561689758640       0.836505655801028     
   2.14491342898075        2.48348793151842        1.36202825722209     
  5.833735102286813E-002   7.09285405954302        7.06768562583219     
  0.437162314169504        4.98315761258834       0.977556571510705     
   6.18354365512031        6.50275150925209       0.913486495491893     
   3.66745464587273        6.56342238112230        6.98900787924746     
   3.99500318652029        4.94030817833142        1.46737834129246     
   1.76373360947191        7.27984165547141        1.43430360369639     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.851637406500     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.847240745115863      -5.152602589388847E-002  7.423879140685354E-004
  -1.29680238154748      -2.180540930209207E-002  0.289336752605686     
 -0.753067483577759       0.566585122649745      -0.612206735672485     
 -0.616961033522646      -0.231941218664939       8.430503699370515E-002
 -0.103926522122280      -0.233954676708538       -1.97740349451884     
 -0.256749524523381       -1.09859280790282       0.177903501119698     
  7.578048112984906E-002 -0.241615860371713        1.37018091109772     
 -0.139478551556085      -0.426311916178150        1.27168674675683     
 -0.527077373379296      -3.231439987885055E-002  -1.86247090678391     
 -0.262805701546510      -0.233997999848584      -0.163336380011131     
   1.93211043310150       0.327395066570678       -1.86131570170995     
  0.153478066835236       0.138286330058391      -0.227089369356750     
  6.236453810228217E-002  9.665367862517611E-002 -0.662186856353926     
  0.605399220896515       0.744211785752230      -0.585839265463802     
  0.554238814668235       0.496612621827085      -0.294351630210230     
 -0.127548545638178       -1.19327700762488       0.656617359733966     
 -0.622538972757590       0.745976658411561      -0.584136319523130     
  0.500140602785755      -0.121857451165189       0.114106396861089     
  -1.00562437124968       0.239608689761394      -0.175293343425490     
 -0.333819692369900       -1.11336521519921        1.54399277778535     
 -6.775252687260658E-002   1.19488912388473      -0.929081846272474     
   1.23446447998281      -0.475655359104732        1.08526454957005     
 -0.680747478952405      -0.554927975933351        1.69351089785278     
 -0.304572886578618      -0.666676338380811      -3.704602808562039E-002
 -0.183424388123443      -2.698907122987743E-002  0.758589024789854     
  0.267045459746111       3.704278892951294E-002  7.234049975744240E-002
  6.720191267897120E-002 -0.499290596866563       0.798409027505386     
  0.279475412812663       0.701289609814591      -0.381126477922723     
 -0.611469530849362       0.960005820833827      -0.619189320832987     
 -0.576340403549502      -0.219869393545076       0.536882654253575     
  0.597892450642506       0.359538587619995      -0.590005124424495     
 -0.541387703863586       0.126240410646255      -0.709424017896587     
  0.334351673728650       7.129793884314763E-002 -0.135780954872824     
  0.767803246468467      -4.044547046354925E-002  0.534540769606704     
 -0.308183688329105       0.777435241861077       0.863122100030881     
 -0.252269680580565       -1.76645983771196       0.731972650007431     
 -0.243815716181869       0.253606680575948      -0.123402882146743     
  0.826251495157679      -9.056884119114893E-002 -6.264218026036555E-002
 -0.543584038583124        1.08206307523824       0.172157012006130     
   1.24826166591464       0.426996611104223      -0.160229958588727     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.9715092998486       -21.0444813250410       -16.8080958495574     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.32358108921385       -3.53591538627662        13.0791868665014     
**************************************************
     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
--------------------------------------------------
  3.851010695702576E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15017918074703       6.826299289910907E-002 -0.162199015261014     
  5.129577173916801E-002   8.14500527970978       1.547309222816767E-002
 -4.056166843419077E-002 -4.417864303677344E-002   7.80728977262229     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12995082528399       0.989548077643554        3.11392022974376     
   2.22029083130044       0.971010610665813        3.23582620093889     
   6.24977824838632        4.76300759281191        2.96159681615813     
   6.32862801048755       0.969933094609294        7.06855010931938     
   2.16552077873324        5.27002255109873        3.22653688556652     
   2.02854629575864       0.803010022831266        7.23238992163355     
   5.79127693991094        4.91272805334173        6.81952749888619     
   1.86006794418631        4.99724238642448        6.89183838281023     
  6.326712053750656E-002   2.85264292125772        5.40075101477919     
   4.10179731369056        2.98475866425647        5.03201875141431     
   7.88981092019486        6.92813133730054        5.08436317725120     
   4.07902282636295        7.04752544369341        5.09668307555944     
  9.977898309255366E-002   2.87312841588146        1.35352550818850     
   4.01349866376379        2.89504567095121        1.15062237589983     
   8.07227007274206        6.93930709740892        1.09099110945735     
   4.12794296930962        7.01377220158637        1.12777311022579     
   7.86392231084037        3.02381804060230        3.14812635230180     
  0.335328929511140       0.996478122119344        5.03199205579268     
   6.08925690685089        2.55474093799818        5.40483150866631     
   4.47089489610825        2.78541086546215        3.12983491288343     
   3.59941840674350       0.645956333400425        5.53485340237471     
   2.10154786925715        3.35018879123621        4.61061139523335     
   7.92522525375840        6.79804237319281        2.97962809298644     
   7.77990157362125        4.84366731534244        5.34546144109926     
   6.09188851515159        7.64840610009516        5.05310782311281     
   4.02905069462737        7.47054897357615        3.14964695635440     
   4.52225698363214        5.18631616103015        4.63411351301807     
   1.74257172289234        6.35504532378081        5.08633646007383     
  0.304083018937694        2.41580866778397        7.24417519303550     
   7.79088652046015       0.904388644980398        1.19963235377455     
   5.97666197865080        3.09253923308694       0.977826378731336     
   3.88474864367442        3.26856472305611        6.91146072990743     
   4.31991447645562       0.796379851057366       0.851929465707042     
   2.12948703893552        2.49449255602097        1.39053974901021     
  7.277872866273249E-002   7.07400665789237        7.07896741740352     
  0.418409348338624        4.98443212821270       0.990217019048038     
   6.23118482820260        6.54057601176504       0.943372170776986     
   3.65057041002783        6.55021813239699        6.97349692066084     
   4.02289135346202        4.96277549371387        1.48175687983111     
   1.79745017485264        7.31048684958061        1.41975766947777     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.762714151511     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.845219479309220      -1.981184591269023E-002 -4.404549979564165E-002
  -1.12688895684294       0.168770393542761       0.413213965112130     
 -0.660554747826522       0.530598133111423      -0.663742425916535     
 -0.811214002850289      -0.237799627647414       0.207215676211609     
 -5.795972030932716E-002 -0.910738356980940       -1.95882499239798     
 -0.133261012378029      -0.967132158790842       7.981458061184060E-002
  0.133337765229896      -0.462508601884800        1.28382337694789     
  6.237982996833538E-002 -0.645035791073794        1.08793926411280     
 -0.335520315556572      -0.413628122304560       -2.65686653577401     
 -0.399873349472829      -0.262981998106188       5.580923055007216E-004
   1.43504273480845       0.608447292377049       -1.78381561825778     
  0.131480582679157      -0.384988889056145      -5.061639257286716E-002
 -0.305278198581338       0.207771751187076      -7.541966134336825E-002
   1.10315676531834       0.557635777674352      -0.251949657976417     
  0.936431007638314       0.631743952803161      -0.204207107423229     
 -5.466111155374292E-002 -0.928892421075159       0.410433325106541     
 -0.360888456314062       0.304126885921808      -0.351562050879838     
  0.595956473610647      -0.191214508951642      -1.837395603564303E-002
  -1.24123109178525       0.623815480151346      -0.501369116995513     
 -0.190735881007274       -1.07301088984970        1.11279196623565     
 -0.468485280367763        1.43221008234384      -0.882058258125598     
   1.25602960668102      -0.339640670848092       0.870225349318208     
 -0.438455299198034      -0.477480162337467        1.52584481065171     
 -0.746725782716550      -0.621368478684978       0.407084283297012     
  0.997036913714479      -0.584436344338831       0.661440347368413     
 -0.143712162205411       4.934437313833836E-002  6.236405922327734E-003
  0.174049769461881      -0.177512644875857       0.629717341125606     
 -0.217667511160373        1.42394731389979      -0.169760275476449     
 -0.257187673187146        1.01256488704186      -0.290718721347161     
 -0.564910114535235      -0.855822862506035       0.690263930884378     
  0.159316417244264       0.341792104632260      -0.558574223713324     
 -0.665817478038670       0.409767223859430      -0.352917441001741     
  0.101553624206556       0.239432938521194      -0.130754703851398     
  0.891330578501559      -7.019278840808456E-002  0.286074508922837     
 -0.190622512222547       0.609878614198142       0.594609505728781     
 -0.230218393626947      -0.564499770682153       0.648682806593612     
 -0.627255070957526       4.520342115112454E-002 -0.351036173106888     
   1.02361111362115      -3.255649062590317E-002  0.317465672103571     
 -0.572216462354673       0.880184070253761       5.502345535912676E-002
  0.967609186683674       0.142096147499094       1.384703825347015E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.6789909050564       -23.3065333383022       -9.38891495421971     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.263792018588525       -5.29514409583549        12.4056430620168     
**************************************************
     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
--------------------------------------------------
  3.974717074660637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15348542339276       7.258226605271634E-002 -0.164056926127216     
  5.124072000318090E-002   8.14191980164696       2.237076940078189E-002
 -4.050190266674102E-002 -4.411354782231335E-002   7.79578608742078     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12373314928776       0.994712154768553        3.09222226417690     
   2.23297430744874       0.966581738578827        3.22859158685561     
   6.25062057369322        4.75532873577742        2.97204329160898     
   6.33418321885324       0.975366696812545        7.04829929376363     
   2.16834529709059        5.27520417446395        3.22286381461285     
   2.03276921952790       0.802397822260528        7.21819386632848     
   5.79326849570706        4.92918394088762        6.81931087639716     
   1.85888394501007        4.99600810905401        6.90091196874410     
  5.020677545273346E-002   2.86871627614416        5.40818328106867     
   4.12703231784638        2.98226807544081        5.01796990237771     
   7.91119138732876        6.93829378343292        5.07277455398794     
   4.10600081512098        7.05459429818856        5.08848080755240     
  0.109038672079641        2.87501183656674        1.32543660861437     
   4.00910375761221        2.90974478184982        1.12911691237966     
   8.09021205101280        6.94591184805099        1.09388787113003     
   4.14164664388807        6.99821662152370        1.14655172218124     
   7.82437791469774        3.08579141425356        3.14070752315634     
  0.342701305886361       0.988714134641077        5.03971063695117     
   6.12776400867165        2.55462975163151        5.43008721577615     
   4.44583993450274        2.75561927217076        3.17189104300729     
   3.66010699088703       0.652682029671531        5.53666497943609     
   2.12393872384936        3.32080351984855        4.63081209947315     
   7.92135405536574        6.80998854954287        2.99505518556153     
   7.82341266557887        4.87103055954879        5.27669134581493     
   6.05800515065853        7.69257702949440        5.09084895425195     
   4.13542613543746        7.49156070804413        3.14888146939030     
   4.53925905281041        5.14996011487980        4.68544208514617     
   1.80960727904413        6.31031018476644        5.06181920411303     
  0.290077083695354        2.42596350394342        7.20387886285949     
   7.80459397232030       0.848517133335892        1.16416059381886     
   6.02745446990008        3.11778978394469       0.977228808348684     
   3.91020898434058        3.22371911029549        6.88559359129318     
   4.35839955507878       0.789248041085161       0.862639955449292     
   2.11978095897570        2.50581319766911        1.42043478657953     
  8.777386822314268E-002   7.06345577101897        7.10249627661734     
  0.399019429718075        4.97179966331975        1.01152490417752     
   6.26968494500813        6.57518013663245       0.966743136254665     
   3.65014214851725        6.52727396546804        6.95781526983012     
   4.04105265772207        4.99424583961581        1.49664825840067     
   1.84135406535400        7.34062132073303        1.40072224905455     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.596743260976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.860381526802279      -0.232948599122203       0.130948425959936     
 -0.964766364284734       0.317649111757572       0.600688928401907     
 -0.525449511441243       0.791406376466468      -0.624193261763251     
 -0.952909665360977      -0.417615132006447       0.170687193319252     
 -0.184947240955191       -1.45032868851812       -1.78649673032793     
 -9.996982276800367E-002 -0.864399858603832      -0.104365034928927     
  0.272246663741088      -0.564997368971916        1.12936692581052     
  7.505090053906843E-002 -0.662123378299662       0.735138697334710     
 -0.159900949627434      -0.547337437306821       -3.36483326894517     
 -0.606474002182771      -0.315842017549690       0.498699816712637     
  0.914163061215300       0.698402828427036       -1.49468816144848     
  0.145247456678539      -0.586946123567491       0.149467751638251     
 -0.600279354261354       0.220093841569560       0.365088153163379     
   1.38297816623595       0.393480992321909       6.029854261074047E-002
   1.07000346119512       0.724702265286971      -1.487353286187643E-002
  3.740854135375458E-002 -0.470501856849361       0.191748805096506     
  6.948408842533331E-002 -0.262809960483272      -0.329372355349889     
  0.666817036365979      -0.124736579578885      -0.146925440862350     
  -1.39009393642710       0.938611526037323      -0.804580048977347     
  1.341619301303971E-002 -0.948036678121820       6.584256181432371E-002
 -0.858644263061028        1.20125644017338      -0.806296422227671     
   1.08180464980494      -0.187511963454807       0.618162227543898     
 -0.108003237959470      -0.371941514310556       0.395448685187824     
 -0.915481280932224      -0.696562025324962       0.794873376766962     
   1.21300017970731      -0.761502749728235       0.420052955889391     
 -0.516637757956319      -5.432136132233820E-002 -0.239440268919253     
  0.243196176074474       0.243926587622973       0.379066670676131     
  3.565410430230234E-002   1.79504806239805       7.767825640315637E-002
  0.133026509953193       0.906198852525035       0.417763472486754     
 -0.406327027588589      -0.947976423399445       0.861783073230568     
 -0.169974627070497       0.275477991496375      -0.470153279277083     
 -0.745928005398287       0.616084217338032       0.163686424451003     
 -0.126543028843784       0.123546732054603      -9.198602798657696E-002
  0.825334027147859      -9.434960397022933E-002  4.610444966351057E-002
  2.515335495003181E-002  0.403042803113177       0.956304503069593     
 -0.112227668937291       0.333551235426630       0.553884222635825     
 -0.931840186119784      -0.128860857048944      -0.494884124042963     
   1.11748714587447       0.116158308727584       0.771734749401018     
 -0.556443251986182       0.708781534443142      -4.535800264588656E-002
  0.738241829034627      -0.126556439633357       0.250637653556075     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.4488348487369       -28.1144383915956       -2.07278380657678     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.655665175978207       -4.51299161796785        13.8410024675095     
**************************************************
     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
--------------------------------------------------
  3.974717074660637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15712110458166       7.581293394445127E-002 -0.164869579399845     
  5.119271951062918E-002   8.13807551427943       2.697420399186141E-002
 -4.045552822695714E-002 -4.406303807010698E-002   7.78685995830851     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12034814540937       0.998471155158472        3.07186518836845     
   2.24452366955417       0.961773345876677        3.22292454483068     
   6.25060367516339        4.74665007889038        2.98194701509089     
   6.33920532866210       0.978935381155438        7.03239955076133     
   2.17021935959989        5.27657414077958        3.21497823618878     
   2.03588028174352       0.800113766907144        7.20702350848347     
   5.79711177575721        4.94369988577128        6.82265577029419     
   1.85797498445931        4.99296681822710        6.91246742383069     
  3.648437003956286E-002   2.87965910407980        5.40105412731150     
   4.14974347780060        2.97695175744899        5.00668378062068     
   7.93569214059307        6.95027143026435        5.05500677467684     
   4.13298270422655        7.05850044208243        5.08035130660645     
  0.114007979889031        2.87711162667770        1.29795894006115     
   4.01052866495956        2.92676101343201        1.10717060311101     
   8.11381965529718        6.95303856283805        1.09415777727061     
   4.15448143848954        6.97956422445832        1.16747740521959     
   7.78678848799838        3.14249745599239        3.12746143976842     
  0.352827916583863       0.976361401810946        5.04952218056060     
   6.15756313137167        2.56887544159794        5.44447792643422     
   4.42135410396312        2.71430602310987        3.21336511882718     
   3.71137324321781       0.678361522975686        5.52611737278857     
   2.16089051249717        3.29194005202162        4.66821497531276     
   7.91793651907438        6.81737818586351        3.02646030449915     
   7.85255672104686        4.89486951149449        5.21909053170132     
   6.04004420451734        7.72335515544214        5.13258714828774     
   4.23824815408657        7.50803551529004        3.14897999160837     
   4.55701679737849        5.11660640144547        4.74218875851722     
   1.87327028945250        6.29114231027063        5.03760490274901     
  0.278406250461383        2.44676947580315        7.17236941044105     
   7.81699190072184       0.785671788930859        1.14306230087688     
   6.08160486437394        3.14425464512498       0.971559976120294     
   3.92647821229842        3.18405059749300        6.86750453715396     
   4.39503885707537       0.784021364747426       0.871192347792879     
   2.11532576303325        2.51454988451677        1.45577854434555     
  0.104357683104596        7.05475611665832        7.13109674568129     
  0.380185606434832        4.95420607945022        1.03534002047017     
   6.29397694140020        6.60600286829074       0.979487931817310     
   3.66650863116061        6.50339144519868        6.95256757921503     
   4.05231124699981        5.03325997275178        1.51251866296850     
   1.89443971620129        7.36792297854207        1.38581697911900     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.345992960873     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.790110626119272      -0.458425482658408       0.140344633480054     
 -0.673337904108390       0.372694822879237       0.728792387025602     
 -0.691783062005057        1.31422604510526      -0.675459971667760     
  -1.16499737645593      -0.512262175233291       0.315277242436775     
 -0.253059812020846       -1.86190751579754       -1.71790987561907     
  0.165166502164674      -0.753732594908595      -0.225486173816817     
  0.307166833187193      -0.605180952819443        1.11947307072413     
  0.198312795244894      -0.599471312797816       0.459358035979315     
  5.031739168403200E-002 -0.473893161199607       -3.76165187776520     
 -0.803242372695601      -0.338080777166658        1.26168812831764     
  0.680476350048219       0.777128304389476       -1.00560605627800     
  2.319529284522325E-003 -0.569726712680404       0.392020228940675     
 -0.799917911727040       0.158576486695912       0.626275796607777     
   1.43947689251058       0.205588367261489       0.264614565106117     
  0.757584665439150       0.646359037114002       0.267630932077699     
  0.225876876015829       0.143199577714842      -4.415362818379354E-002
  0.753948923684258      -0.968384305771820      -0.591476098291081     
  0.640393875188841       1.726355649146826E-002 -0.224232902749654     
  -1.35441595326465        1.07032561186680       -1.01263157785891     
  0.233733642604541      -0.797802851522690       -1.08541114045509     
  -1.16830789687286       0.757472548073795      -0.695418051774197     
  0.610587740262883      -3.239698388346941E-003  0.339796446394320     
  6.173314234465813E-002 -0.292295238160430       0.109376292635183     
 -0.856251017869944      -0.769507540137637        1.03553664730737     
   1.68131960996472      -0.972992783211515       0.208506168260575     
 -0.852323892549640      -0.201836665672287      -0.261157304773572     
  0.314796004771924       0.564073541202000       1.718789357656472E-002
 -4.558935518933190E-002   2.01023154164348       0.399749171122720     
  0.432102073938851       0.745522318076564        1.40061248941827     
 -0.248648086303145      -0.283055732060724       0.957411793646738     
  0.196273465889189       0.204725464467557      -0.408964293243794     
 -0.764610190018677       0.787834145936713       0.590836080310853     
 -0.262972428370941      -4.968510657387350E-002 -0.107214434411015     
 -2.172702164998556E-002 -7.828705922385965E-002 -0.154052156958406     
  0.150635604042400       0.225284283564009       0.133233234420403     
  0.189892285749220       0.547943110426983       0.400522420052845     
 -0.984207032262197      -0.277217096617880      -0.539771162830802     
   1.05117014415091       0.237935780883633       0.887867154943872     
 -0.558215950459161       0.415019226168998       7.323882134073732E-003
  0.545128129592166      -0.343293331334686       0.445089574640595     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.4884001289382       -25.0102580061019        2.04903631123309     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.44556410371453       -3.55581538735286        15.5136842344774     
**************************************************
     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
--------------------------------------------------
  3.974717074660637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16041577564972       7.786429101466197E-002 -0.163752536854594     
  5.114705107644451E-002   8.13488100117040       3.192000019263667E-002
 -4.042526778881905E-002 -4.403007924109434E-002   7.78103544422171     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11922988139279        1.00045445487168        3.05378747119144     
   2.25581672487208       0.958080605228707        3.22059536536437     
   6.24948085038583        4.73934666587858        2.99436835028349     
   6.34272859506626       0.980939045468523        7.02208937573393     
   2.17158367225042        5.27504839374938        3.20668267813452     
   2.03840609732121       0.795888220262764        7.19910155542374     
   5.80134260062059        4.95618402341263        6.83268979009336     
   1.85894514326912        4.98969365487511        6.92852350487306     
  2.197179406785465E-002   2.88825892700323        5.38054475335837     
   4.16935814374227        2.96840836760472        5.00215024463921     
   7.96355643668563        6.96633370460896        5.03831463709291     
   4.15935056864835        7.06207074124234        5.07663139030896     
  0.115985999545209        2.87808369356753        1.27458105229100     
   4.01574139774901        2.94638402683987        1.08967374579438     
   8.14006872154367        6.96334326455260        1.09810190585357     
   4.16779654916839        6.96181125923995        1.19096622731489     
   7.75719622904509        3.18121350752630        3.11148062139848     
  0.365786373920829       0.960797693832061        5.05841553492754     
   6.17644061750758        2.60127218916399        5.44815708900812     
   4.39597351401294        2.66259544645072        3.24055552918597     
   3.74188455827428       0.715759020357183        5.50818387029673     
   2.20067664649977        3.26380598524713        4.71519433828169     
   7.91302116974338        6.82150902530479        3.07327331321935     
   7.86572862543072        4.91307566094028        5.17817116158423     
   6.04200679717530        7.73463306647548        5.17833323599062     
   4.32928215461138        7.51925463336133        3.15198784969452     
   4.57587796992304        5.09105366246432        4.79502433257005     
   1.93763201606933        6.29987797374317        5.01832740652563     
  0.270729896547457        2.47808807645449        7.15946414187996     
   7.82616616847634       0.720687408070246        1.13968892964675     
   6.13572134137632        3.17091972112555       0.963918243618351     
   3.93049432788310        3.15525585029822        6.86470354134103     
   4.42859797113545       0.777956425000299       0.880949325177398     
   2.11188048881480        2.51976509667133        1.48632507822092     
  0.125896284159699        7.04692849671253        7.16012392679880     
  0.358539428024837        4.94097284349802        1.06486200929866     
   6.30564843308835        6.63352964902455       0.984945733031393     
   3.69939359140322        6.48321702705150        6.96452968169998     
   4.05317251065141        5.07729964228095        1.53265754167205     
   1.95387670241266        7.39328038791646        1.38192829361412     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.164138478365     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.719214214232571      -0.651673243972101       0.152944982289225     
 -0.392484155802950       0.411308731193381       0.860456977093631     
 -0.880145493353805        1.83092570980775      -0.677771208576270     
  -1.29775173827085      -0.485840142683371       0.400727183859393     
 -0.346513423813726       -2.08732955399164       -1.48067764407797     
  0.411267917031088      -0.577281970930764      -0.338872375634847     
  0.371476413782185      -0.598165449306249        1.06939750415736     
  0.320707303914637      -0.474352764875232       0.128330154910269     
  0.295211585926494      -0.401126308407048       -3.65646015630315     
 -0.934317029277180      -0.322640815478537        1.94993130182093     
  0.566743023549653       0.737137367734354      -0.467250155209972     
 -0.144088572257808      -0.426508626001668       0.593833889816333     
 -0.937313862659417       0.225833399411791       0.869570656175233     
   1.31801091662558       7.794451256255714E-003  0.425690135518887     
  0.296934659190665       0.245384725107011       0.537592900726378     
  0.441217972164842       0.913915866908839      -0.297098403031209     
   1.39655873881163       -1.60069474856605      -0.743215806946900     
  0.551453690236084       0.222069093006783      -0.244045055022804     
  -1.26306522756445       0.949308002007316       -1.02243615924888     
  0.418721586892690      -0.607610637332714       -1.83266195733528     
  -1.28464545339800       0.157886029400757      -0.596144086391191     
  4.633584677004195E-002  0.223423440912324       6.868573594016497E-002
  0.173341224164473      -0.234386857759513      -0.386636761902466     
 -0.643425213062953      -0.824983283580592        1.16308104775330     
   1.83218563916459       -1.03355163545509       5.203095598210419E-002
  -1.12142928868653      -0.387495300146160      -0.198980091387328     
  0.331183312534484       0.813113651613076      -0.359245497805407     
 -0.121891553269137        1.95547843044016       0.613272504540068     
  0.622460104120285       0.535464552220303        1.84999738215772     
 -0.158236661958826       0.532217931503742       0.941611911709351     
  0.775960163596926       6.494974672680995E-002 -0.379702987017797     
 -0.677571822531457       0.932919925401719       0.659696297496218     
 -0.324950840458940      -0.103884853471975      -0.154546147883052     
  -1.01514823692175      -2.770784853679472E-002 -0.299417026977459     
  0.284340316771113       0.108307019757295      -0.527969191246805     
  0.531197937849475       0.754166851796610       0.266530974939844     
 -0.801595373601010      -0.375853374929363      -0.492912608913798     
  0.866554625103468       0.318042140388562       0.833429547280624     
 -0.548629824500761      -0.187880114179406       0.125151128410934     
  0.285266085768581      -0.537628455075807       0.587629148892968     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.8710880063885       -21.4465702935087        5.25043362821394     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.60979138456700       -2.63287728018965        17.1658354562530     
**************************************************
     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
--------------------------------------------------
  3.974717074660637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16279834746047       7.798709016196859E-002 -0.162737048162879     
  5.109887231375685E-002   8.13196689326232       3.769511720929516E-002
 -4.039896315601201E-002 -4.400142896540315E-002   7.77597234157794     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11913736864093       0.999950432602877        3.03549938029305     
   2.26615411500260       0.955112510229778        3.21950989921533     
   6.24713016168531        4.73305680114597        3.00477194445874     
   6.34294363508432       0.981417547022428        7.01332873402434     
   2.17255732932484        5.27032956165908        3.19588630400272     
   2.04173396416982       0.790133671955380        7.19105177711491     
   5.80679615660511        4.96558468268046        6.84532711070372     
   1.86106803013329        4.98502491337854        6.94593111366769     
  7.749365638259732E-003   2.89631415330264        5.34747242933955     
   4.18430506744173        2.95646647909968        5.00705847505590     
   7.99377881873767        6.98643515085864        5.02177454056478     
   4.18466196572893        7.06198600462342        5.07471413298265     
  0.115210022106803        2.88172042011753        1.25549109552842     
   4.02847510953558        2.96361624066953        1.07390425806416     
   8.16747198367068        6.97059623909904        1.10594236014396     
   4.18307012050756        6.94787457494972        1.21392197492636     
   7.74390104271246        3.19300819161877        3.09410483856949     
  0.382011551924072       0.945363352371541        5.06508276278090     
   6.18194061530769        2.64840809335506        5.43808944396635     
   4.37378402351204        2.60227892101135        3.23732201838620     
   3.75519091253027       0.760611973370060        5.48118223634084     
   2.24029617643510        3.23820096129362        4.76549910054213     
   7.91118044218478        6.81876491394594        3.11978699890965     
   7.87008823967349        4.92944852502547        5.15245462382108     
   6.06236262602798        7.72328374229913        5.22755789069403     
   4.39759022313413        7.52381242677762        3.15866741623974     
   4.59471047935471        5.07454101454131        4.84196616821520     
   2.00393271746433        6.33594211742828        5.00598881093882     
  0.271446112955548        2.51584585021338        7.16356034355230     
   7.83147224345584       0.662127588593239        1.14548612855346     
   6.19085328880938        3.19695319641312       0.948363009333671     
   3.92372411510359        3.13780549947076        6.87497821898313     
   4.45652080626808       0.773402752836935       0.889980036734452     
   2.10303168087753        2.52223875098877        1.51304191818997     
  0.152933921070587        7.04234327231200        7.17679585326970     
  0.340598173806176        4.93522022512416        1.09837453107339     
   6.30434452200213        6.65132447757112       0.981054529135781     
   3.74479835989864        6.46251438688484        6.99260491869027     
   4.04973404142692        5.11683202424213        1.55403414165855     
   2.01314692840220        7.40969883513158        1.38820573937429     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.218477866525     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.724203632746188      -0.744251682223765       0.146394412618730     
 -0.202246315051995       0.465300377520880       0.938400394392718     
 -0.869590329926781        2.05542611215833      -0.612105390513245     
  -1.26287473764863      -0.342452817680351       0.441079044177210     
 -0.451432433556250       -2.10779962180980       -1.04811511006238     
  0.521132880178341      -0.333171745685640      -0.419349495125608     
  0.553807714718696      -0.540363969722178        1.00995317689947     
  0.372751147459667      -0.345930700649850      -0.182173387037666     
  0.550824352966297      -0.431585448390099       -3.03302886772717     
 -0.924484098230147      -0.366672884452887        1.90528142255365     
  0.548435008007129       0.594391646752074       0.113976135524146     
 -0.295171915873645      -0.212927264991868       0.782077798284451     
 -0.926035106292759       0.346307417757830        1.18223779662519     
   1.11224778817800      -0.202972479457455       0.634948129091073     
 -0.185847542068113      -0.351342613606730       0.581255506971590     
  0.645048433441107        1.69383381365977      -0.552174722487264     
   1.65134767972523       -1.86960691395078      -0.507692704572638     
  0.405940378106751       0.365985679348694      -0.241765496300645     
  -1.20126661801176       0.623489268700709      -0.872954480069173     
  0.439915151933098      -0.228213258586779       -1.78530307655330     
  -1.19083501278392      -0.516968523126180      -0.464997152571431     
 -0.415781856599686       0.476691864174664      -0.170646784870402     
  0.206564216060959      -0.198840243547903      -0.847770551717240     
 -0.369727170794516      -0.799999163500704        1.17318458796135     
   1.71913390716947      -0.984760334491830      -8.750489465211495E-002
  -1.25025197929357      -0.578480227470856      -0.147451467165540     
  0.276113005562325       0.975458984149603      -0.737137186137335     
 -0.228143264843140        1.66111055198214       0.592266909798394     
  0.698522111531676       0.337145488725157        1.19705674395758     
 -0.145954709493832        1.35856527357409       0.871205689478482     
  0.806682139135598      -9.127256673679050E-002 -0.327264345855536     
 -0.575325623164812       0.994469739736041       0.630120211639622     
 -0.308833584390645      -0.102860651627250      -0.239247080842938     
  -1.32756183921114       2.078471244683777E-002 -0.422257611806639     
  0.416837252993683       3.670348519307021E-002 -0.922683280545234     
  0.854351131855446       0.987708817637121       0.169881510420796     
 -0.483229744669229      -0.414287364150797      -0.358238461865046     
  0.612699654772058       0.397352034845549       0.651369399196675     
 -0.563400073774830      -0.942673637187247       0.304597257792616     
  1.780566066919309E-002 -0.680438689615300       0.656679326298621     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.8791433360547       -18.1167293762464        4.17387335904933     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.82730944771151       -1.01909329592193        18.1785872909982     
**************************************************
     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
--------------------------------------------------
  3.974717074660637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09848548177040       4.561510221606965E-002  4.478514950294970E-002
  5.004093434522085E-002   8.04783858951104       0.139889429004384     
 -4.108855853062326E-002 -4.475251710039915E-002   7.90870531640836     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40222590931269       0.835171055163640        3.21268716419423     
   2.36139763995731       0.916556396287877        3.46629621353213     
   6.16106565712507        5.04026364741152        3.45809903811764     
   6.22863072181763       0.995471525195682        7.18811325089476     
   2.16925434651902        4.91482383923342        3.25865530527080     
   2.19069987268938       0.802543489397928        7.35939670209844     
   6.10985061824094        5.01224355277721        7.38762527092144     
   1.99238767856278        4.79869662742802        7.23598048558913     
  0.136580280010286        2.86051523630704        5.29933028085912     
   4.32627846997276        3.04256418618689        5.29686085235166     
  0.239455668243419        6.85760626873527        5.40575068921975     
   4.21423226817610        6.98866223510034        5.41289474718343     
  0.219649984301916        2.89895153922675        1.37242625436087     
   4.23241411966695        3.03783013706064        1.43387485639599     
  0.304285312809081        6.93021715511256        1.37888857954910     
   4.14024316382656        6.93841193465483        1.47964411053079     
   8.06368816666952        3.41481893794380        3.53471531309913     
  0.431308168161409       0.729377428291693        5.15566303948418     
   6.39508845864824        2.86827866863071        5.66033749658390     
   4.32821801092629        2.62383815879872        3.35474943735548     
   3.88149428501390       0.928868719201832        5.72990122670174     
   2.04147809386808        2.81672618066897        5.03701108352372     
   7.86990450329009        6.86954528839851        3.49982059368077     
  0.116306897955436        4.82698211724823        5.61080867552711     
   6.12180530789990        7.00174233570022        5.84120438186520     
   4.62802201215651        7.20076502531614        3.42771162838452     
   4.43602839534836        4.96796307600655        5.08108307217678     
   2.37955209075376        6.53111556040680        4.98994944584558     
  0.648854173876870        2.66521631436139        7.16347459799011     
   8.01038890997932       0.937238690317945        1.43557421012283     
   6.28552272561460        3.20610138402650        1.19286172134092     
   4.09805185805901        3.28099304167538        7.31941973307625     
   4.45428971776738       0.660237011564179        1.09510091418903     
   2.07963583081174        2.69183688248557        1.50896372600063     
  0.523226816565886        6.90101925415408        7.30050847884001     
  0.538941493275015        4.98819041594354        1.25185089858356     
   6.03477597588135        6.81656212753672        1.07093343379882     
   3.54365760838561        6.51544373866738        7.54033514654870     
   3.90068894344909        5.09853714217155        1.87520927616821     
   2.27269148107360        7.24497266051138        1.79614150948793     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.540313955818     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.563657601266731      -0.150100160619625      -0.446005601591098     
  0.139408461489492       0.359126015891046       0.121155328775721     
  0.511934260381190       4.058789577206923E-002 -0.476281722368163     
 -0.319793549124870      -0.493178912422651        1.04122600953008     
  -1.14071378907475      -0.503412433861665        1.04723557516576     
 -0.105300143172842       0.303220100088478       0.249701012471514     
 -0.155330960735017      -0.166345001362997      -0.301209800181969     
  0.391778074349221      -0.393128621187360      -0.295208063448792     
   2.18825089764635       0.362568065153058       0.174350680445925     
  -1.44308627235541       -1.17506581634035       0.919847080302861     
 -0.104227756773735      -0.350179589827570      -0.346734907412334     
 -0.318482854342431       -1.13867986497929       0.656939046358470     
 -0.844096718306245       0.638978797699904      -0.202940012178943     
 -0.221090543901034      -0.600229030739028      -0.906399001020461     
 -0.938923573722574       0.139729078179800       0.408756227373736     
  0.493015451012902      -0.127424668010272      -0.311756796672202     
 -0.754832474771935      -0.757395198564506       -1.14387156419087     
 -0.727232860210201       5.980476360569529E-002 -0.479584948458255     
 -0.895476224743447      -0.904826785514860       9.693328605693441E-002
  0.597362311565166      -0.344764120816743        1.02454035681469     
  0.946071997224814      -0.519461287450574      -0.573135566257993     
  0.558510709892719       0.800107259767308      -0.651553826363090     
 -0.231923660284048      -0.297402980855584       0.263596396784165     
 -0.581648869511662        1.53664154725771       0.343550150765894     
 -0.507990028089144       0.829581571931628       0.153487721758671     
  0.365039257223508       0.800135846069598      -0.402596316355620     
  0.615656050094803      -0.155208561957995      -8.858140912434291E-002
 -0.139098926061647        1.11210161117770       3.023578916917240E-002
  -1.11960181834262      -0.398332925780913       0.521872792987499     
 -0.524452491034140       0.104401968615198       0.132592493346839     
   1.33688149422636      -4.290081642108173E-003  6.782317685456392E-002
  0.105422558975924       0.161592544758698      -0.621861764233902     
 -0.232186513094411        2.58255236288161      -0.678550776375568     
  0.415713022542153      -0.481571056223392       0.589435968686388     
  2.661041318691199E-002  0.784825167154151      -0.381498705243256     
 -0.206685574825736      -0.799618021300955       6.864071262178703E-002
   1.00048850618486       -1.11378960185305       0.127090735843461     
   1.19481955037927       0.665808095988469      -0.232190065970322     
   1.06423110815631      -0.908337859420425      -0.256533463446537     
  5.472253423397912E-002  0.496405497776985       0.753946903966045     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.7086726682861       -35.3850904627982       -16.8933510338542     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.69919211181835       -9.61003867663998       -16.7177382950487     
**************************************************
     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
--------------------------------------------------
  4.063062450628820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08965189997596      -3.058532854558713E-002  0.120248960579186     
  4.971069915229032E-002   7.94494267539711       7.810378949742594E-002
 -4.122025048903697E-002 -4.489595232498695E-002   7.93405331908486     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51746974412032       0.824165425211278        3.36979862971427     
   2.41723760682129       0.903178527591295        3.49362251102281     
   6.25961312354168        5.05732168153232        3.46555342618072     
   6.18774365919436       0.840776662941754        7.26947182709212     
   2.07990270286599        4.65037967164926        3.33114641070942     
   2.34322304626406       0.888324761463231        7.51347330775376     
   6.25572183163697        4.85508907311728        7.39371182208374     
   2.13322928595897        4.74668207094781        7.18638817337117     
  0.274554134475055        2.85953272110462        5.41358571270934     
   4.38832902402877        2.71802704874866        5.35327254387094     
  4.439350352873560E-002   6.83734295214549        5.36878767509583     
   4.17186096849320        6.65660055063482        5.40255592832695     
  0.141079844560426        2.96013006252408        1.46586340172599     
   4.33866012762404        2.89730138327143        1.42330264126208     
  0.202081690784069        6.81660235681663        1.30247465071840     
   4.25750561387423        6.84620939064680        1.43821004007144     
   8.06920787738666        3.12866652104903        3.52894011606981     
  8.934124304189460E-002  0.864633275718193        4.87772868238544     
   6.36096677737234        2.68153967381927        5.78324510093488     
   4.73660686541801        2.56994217627448        3.28764146225915     
   4.15718234454276       0.814190561509114        5.44435001321646     
   2.57119778790022        3.23130715706519        5.13112616790140     
   7.93963410996641        6.51585383384465        3.46866575360298     
   7.98724329574544        4.91397169722962        5.93567449884691     
   6.32192294792548        7.12960700661204        5.77680777259363     
   4.58156049767427        7.25712409121454        3.35240429080224     
   4.51295251666827        4.81099818054412        5.19215226712781     
   2.20891625718101        6.57483412076071        5.06637823357432     
  0.412155593428025        2.54307467866149        7.53370461268766     
 -9.339634538395770E-004  0.786692614571713        1.53868045174123     
   6.32950198343152        3.14414115186416        1.18760940189564     
   3.90702492234021        3.00098370045044        7.33368861556363     
   4.29633549711606        1.03349524354613       0.912913515294227     
   2.36390519160179        2.63242321317848        1.92509558868537     
  0.575410181139575        7.27124894182908        7.16989949222113     
  0.580607165110135        4.98237020495807        1.09142650491280     
   6.45833553878277        6.54338354249524        1.14806565019446     
   3.99699885175622        6.45820192397635        7.35701696464531     
   4.05825191222651        4.78537314460064        1.74361899749500     
   2.15080303260324        7.15759162745758        1.88079614035615     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.781737265497     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.911096475769797       0.737464976858390       0.119534659454511     
 -3.676330816995420E-003  -1.19444713711729      -0.217776688543445     
  -1.27269330940243       -1.86997059611432      -0.654095823358990     
  0.961912743362451       0.902727353248221       0.923503817158878     
  0.635281582726346        1.73387633205484      -0.702038348247245     
 -0.805354196376871       4.033229082354406E-002  0.135389546804448     
  -1.35808611399558      -0.917474563902803       0.271522448895211     
  0.680822033357033       0.476831165133927       0.225216124270324     
 -6.018040816264319E-002 -0.312605723305172       0.266991309164522     
  0.990134595007425        2.08295210856466      -2.112290709855811E-002
   2.79765034322902        1.19195507330596       0.181933154597226     
  0.571984962501573        1.73407597251211      -0.374845701016548     
  0.874345111914487       -1.05119276739729      -0.773158541817015     
 -0.202660209759667       0.295055823997595       0.227425296984798     
   2.19593453514710        1.47013252011025       0.528626703231467     
 -0.393308255690048      -0.275405900146985       6.545600883911858E-002
  2.991222676083340E-002  0.841929833515292       -1.65931768854584     
   1.37198168245717       -1.68238126049753       0.109409346372367     
  -2.51583006565610      -0.206015634250656       0.132225292911766     
 -5.988279916617482E-002 -0.242235532133423      -0.378313895194299     
 -0.911703099742661      -0.787324462014734       0.965377908210029     
  -1.93608411388697       -1.18881749029619      -0.150617512641261     
 -0.148322212788366      -0.179758473270032        2.27473582766869     
  0.937186647214754       0.910094927514374      -0.857368088449475     
  0.405401902100194       -1.28850369941308      -0.574487523890299     
  0.343677640837812      -0.892215089082979       0.469373378138521     
   1.21956978190839       0.141769812765439      -0.341107414626122     
  -1.91423151600485      -0.341063444704243      -0.175848532693909     
   1.03733777033680       0.347362335378671      -0.189613402309982     
 -0.575566232735413       0.592725265861444       0.104340824897496     
 -0.796917545087472       0.252073693882103      -0.267857307128704     
 -0.252544911310567       0.659251527554989        1.78103058518524     
  0.918084233438877       -1.47737347876279       0.319315836986066     
 -0.592834246524307       0.266308996211203      -0.666554853267243     
 -0.442249945996151      -0.426573751373773      -0.664894745639675     
  0.349370163898126       -1.05123637321227      -0.219663861496938     
  -1.55403809275928       0.175135046923871      -1.896650975101345E-002
 -0.192379076221736       0.199989321009960       0.508398709645495     
  8.928700775071874E-002  0.435912817042030       0.164347677549502     
  0.469044345040187      -0.115149511399992      -0.870845829363911     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.1646186393993       0.642454642044923       -3.77645958422939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.16596378190498       -3.80995130239162       -10.1342494406018     
**************************************************
     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
--------------------------------------------------
  4.063062450628820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08508724441042      -3.455844275472807E-002  0.122092820748381     
  4.964924132816680E-002   7.92662683238933       6.762412342840539E-002
 -4.119936241577821E-002 -4.487320161556576E-002   7.93003279312991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51438491755402       0.832318455492365        3.38607169673610     
   2.42226981837123       0.901227426561666        3.49141094348629     
   6.25843746652260        5.04653224209094        3.45153231090053     
   6.18211523657932       0.825160895544463        7.27498109238467     
   2.07515179621039        4.62765746502065        3.32812204016405     
   2.35846874701800       0.899428294818519        7.52122300465424     
   6.25649405645446        4.82620613538848        7.38147980948128     
   2.15461048009966        4.74261713668882        7.17322174419299     
  0.266705497078725        2.85924510490802        5.42572370626388     
   4.38919624990839        2.69897186929481        5.35173219875525     
  5.430254689160559E-002   6.86390721719186        5.36301760463878     
   4.16453768965949        6.64281936817903        5.37973653399678     
  0.146548459187445        2.94296054560922        1.44571390643224     
   4.34102324691967        2.86956917648988        1.43178736867313     
  0.193870924150246        6.81692298912253        1.30222142753215     
   4.28702093920463        6.82957532294957        1.41205580388073     
   8.06617408017458        3.11447379311413        3.52802831572136     
  9.444058319446517E-002  0.834313943617629        4.80284908116103     
   6.34292757553938        2.60306515743295        5.78355288751226     
   4.77678996625664        2.55313212928925        3.31252291767739     
   4.10968657427006       0.798374791661575        5.47094262676280     
   2.58234403157961        3.27861453630533        5.13465202515914     
   7.99075750541533        6.48809175058274        3.46471840738508     
   8.04792805020598        4.90294073373706        5.92124360429857     
   6.36527764620424        7.08028248248417        5.76408789643031     
   4.57967219334921        7.21470821184286        3.33770433363466     
   4.49521956111465        4.79212961128949        5.22377975925719     
   2.18890744707740        6.56375769660948        5.07182740907573     
  0.420907129899638        2.55183892677100        7.54766281667730     
  3.806502297558913E-002  0.804565593498126        1.51732696867499     
   6.29360671184673        3.16226774035115        1.16117920601706     
   3.85891843487782        3.02717361689772        7.29616874321523     
   4.29748901618151        1.00869481306742       0.880541274129499     
   2.36147887198585        2.59939840561452        1.95685405861635     
  0.583311239686740        7.27872615742063        7.14882940407664     
  0.588225474660671        4.99225158403384        1.03567006080187     
   6.48625360876914        6.53248647044794        1.19692917804251     
   4.02322022820386        6.47735947794827        7.35281056030283     
   4.09752989072060        4.74382079685709        1.74189992196339     
   2.14870732404356        7.15995882710946        1.85736125877258     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.757693124469     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.852687733395792       0.533670189861602      -0.269580777890436     
 -0.192201528639639       -1.52455459945589      -0.116080408455620     
  -1.06282394646596       -1.61718517971824      -0.556234974452592     
  0.951449848460895       0.602675863578989       0.978485886335216     
  0.482317834907365        2.02375586565140      -0.667252764816635     
  -1.05561745572960      -0.192256038140688       1.684981756148974E-002
 -0.975148562869478      -0.614217790074852       0.119985899520881     
  0.518007597569704       0.750160268650167       8.109249760609645E-002
 -3.290256244840645E-002 -0.396556571369512       0.111327812795042     
  0.680547950336021        2.17088456181582       4.839831375898475E-003
   3.62684347865680       0.174617391879965      -0.168480559208198     
  0.474924903208825        1.68034056163228      -0.206054724000246     
  0.687063923020921      -0.841690270113448      -0.419279690579021     
 -0.297731003458829       0.566152915582848       9.618328123398889E-002
   3.06668486655157        1.41638771197717       0.492952592019639     
 -0.638732424822700      -0.372794586736152       0.288044793039009     
 -4.079089309913701E-002  0.833810558602453       -1.70562355808080     
   1.60577095290488       -1.04380576541480       0.636633614525259     
  -2.22851192618464       6.816700979117607E-002  8.765425511121201E-002
 -0.168981504564967      -0.232217388514760      -0.384527297875709     
 -0.749708376106289      -0.976191263755269       0.810615467501241     
  -1.97257024666738       -1.61485749433236      -0.328390226371737     
 -0.492288911290161      -0.357306417099059        2.11834080302941     
  0.339227591711973       0.777908304342221      -0.566800991411982     
 -0.530653564894910      -0.941287863533855      -0.443994060384057     
  0.419375584697719      -0.766942380706112       0.570027351592006     
   1.56470572654531       0.507535865541293      -0.490683713565657     
  -1.50597118057248      -0.274317689397690      -0.212717327106306     
  0.943575302323826       0.281019630973917      -0.647131573794387     
 -0.925123658404752       0.824010084073063       0.327628736822980     
 -0.409068521195381       1.472375059110502E-002 -0.236503115997967     
  6.229614948536323E-002  0.259049400490860        2.08820808309528     
   1.15209836284940       -1.01652633216832       0.592362595555172     
 -0.277785152742122       0.487440569417135      -0.898916188978925     
 -0.612335534972312      -0.232128647636366      -0.512808139172329     
  0.161462132676949       -1.39383341828769       5.542434774998493E-002
  -2.33497290556519      -1.627989197892007E-002 -0.359107057989047     
 -5.741325893789618E-002  7.141747635312866E-002  0.398072081502780     
 -4.344794941073322E-002  0.589222475109702       0.195599504478275     
  0.689787647713545      -0.209284005976106      -0.888014437836173     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.76663594136482        7.35734728643769        3.69598673614415     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.83697099178289       -4.77988169727833       -6.67903666072245     
**************************************************
     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
--------------------------------------------------
  4.063062450628820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08166529395243      -3.692780369664895E-002  0.124671487362446     
  4.960253575592923E-002   7.90981160854902       5.611979513666952E-002
 -4.118399026009157E-002 -4.485645869039546E-002   7.92707396824678     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51025478244104       0.844285089095952        3.40285069896208     
   2.42723785364177       0.896724527385810        3.48993498795785     
   6.25512011695673        5.03573857162011        3.43737115848798     
   6.17813501757620       0.812046415151606        7.28339123281798     
   2.07238463738640        4.61146993487766        3.32394061710247     
   2.37141398153086       0.910560306557200        7.53057469852561     
   6.25612185806789        4.79787743395920        7.37072878970081     
   2.17760186389025        4.74119317955199        7.16060361293237     
  0.257866630748792        2.85724650730764        5.43700414136926     
   4.39542121362537        2.68768126068251        5.35034366761931     
  7.963637920715931E-002   6.89049857676394        5.35489838839922     
   4.15900965181832        6.64037474304308        5.35706755135373     
  0.154824438897363        2.92065868951555        1.42632211347911     
   4.34226933834600        2.84773652925837        1.43855461269725     
  0.199773744661724        6.82516493540483        1.30287691376516     
   4.31154245228940        6.81380228115747        1.38809310166112     
   8.06470443287139        3.11701029972940        3.51535523774050     
  0.128930561105855       0.805423385168822        4.73504474273477     
   6.30800344300885        2.53257089689741        5.78273281038280     
   4.81192246566718        2.53437574939744        3.35124156917954     
   4.04946304114052       0.780235912482117        5.50830949179961     
   2.55619237770573        3.31028868927079        5.13456384881396     
   8.03764015812179        6.46043860693316        3.47434244983400     
  3.584994214924625E-002   4.92935233907739        5.77444032581894     
   6.38974257941432        7.02286258108093        5.74158077166035     
   4.58342615437930        7.16199284044366        3.32701272093943     
   4.49576764914710        4.77519648987659        5.24971183790624     
   2.15825660117460        6.54940095497680        5.08019027568718     
  0.444871544879877        2.56798949866111        7.53704119879120     
  6.693035823546788E-002  0.828244329731107        1.50144690186127     
   6.25047999861942        3.18032842580681        1.13687061228029     
   3.81807821333535        3.05195319592998        7.27212494703384     
   4.31869200249647       0.970643599635787       0.854185989746469     
   2.35540971507298        2.57739499234042        1.97705255031776     
  0.587522669591763        7.28379290707627        7.14112229349853     
  0.591209593476031        4.98646908444358       0.979837540541163     
   6.48440898869688        6.52129084091362        1.24159342267852     
   4.05047953429916        6.50052728626329        7.35679188127853     
   4.13621889538717        4.71488550445904        1.74453254889116     
   2.15021940945163        7.16059730088985        1.82142703447519     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.046499054042     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.801702732516661       0.344651703535555      -0.495853430083338     
 -0.350201558758717       -1.58786144426820      -4.326977245462631E-002
 -0.842542331572953       -1.43171439912835      -0.484592556922671     
  0.921122367826336       0.174122659407428        1.03170393914301     
  0.289250661762784        2.13270430438963      -0.616244486033197     
  -1.22819062332786      -0.339199909939682      -9.668724798709412E-002
 -0.594943604859134      -0.302853153781169       2.938380159293979E-003
  0.240341066655008       0.940279724240356      -7.440466793616596E-002
  6.182334023133012E-003 -0.376981650434494      -0.127356314772628     
 -0.137537557726388        2.19597469791995       3.995659997474892E-002
   3.93101468269820      -0.952137708566590      -0.387381433758924     
  0.362041009342187        1.41513256991841       2.043316892023784E-002
  0.521771809866966      -0.526595980552244      -0.278608171055542     
 -0.489491620806323       0.675471905026979      -8.896397097474794E-002
   3.10912240562626       0.949330307031995       0.367162257191437     
 -0.736571975152822      -0.476989001997273       0.535052896401881     
 -0.169012511968394       0.693618426246460       -1.59105937626275     
   1.59547981703247      -0.338801088878859        1.01716693578870     
  -1.64130564415401       0.293468317920180       1.161559416164554E-002
 -0.247617351088931      -0.242536347170947       0.613386546929521     
 -0.577542458457386       -1.13741673051255       0.581322129934330     
  -1.47470341867473       -1.92889889194332      -0.475720659423322     
 -0.668729466533194      -0.425690578809423        1.73219611852372     
 -0.257652645464704       0.680522873359117      -0.275705456892357     
  -1.00003626151990      -0.507385629670592      -0.319025466790077     
  0.337925009243474      -0.565044233861665       0.516230545684437     
   1.58217032835958        1.08266387865127      -0.553281331166058     
 -0.847971640455909      -0.148711347486689      -0.235636347929452     
  0.758685425105583       0.145497835525975      -0.769410546709051     
  -1.15153711318251       0.915959021104596       0.468004592548256     
  0.208151519576313      -0.252340663637074      -0.225479100905185     
  0.532450890287996      -0.266589116881517        1.23955645712339     
   1.19259449432807      -0.483457990617101       0.871555688561863     
  7.643658286876767E-003  0.548373158474317       -1.01721569920546     
 -0.752785441118824      -3.852280289974431E-002 -0.447994487886438     
 -6.741886751243550E-002  -1.26698413592542       0.380905137621145     
  -2.28463188077902      -2.960981219038698E-002 -0.494434605107235     
  1.603801614731513E-002 -9.157194115768241E-002  0.270380851260442     
 -0.247850888463347       0.787084631466077       0.237274040578836     
  0.887971501296431      -0.260755704149509      -0.837937926430205     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.28959928053050        13.6129809987946        11.1336893950616     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.30360329932031       -9.29644046986899       -1.05175612547624     
**************************************************
     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
--------------------------------------------------
  4.063062450628820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07830512784590      -4.086824128982292E-002  0.127343411476544     
  4.956905472094292E-002   7.89481559398327       4.427636459111751E-002
 -4.117134414312924E-002 -4.484268489092662E-002   7.92463984994182     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.50554416742946       0.856190079533347        3.41809436698956     
   2.43161700208033       0.890607058437693        3.48919103653193     
   6.24991888122004        5.02207690969803        3.42292559892442     
   6.17719443735932       0.799181361546264        7.29407314339935     
   2.06978550712263        4.60098017164505        3.31955819024772     
   2.38013979263457       0.920878415864659        7.53914674168295     
   6.25426620349181        4.76940107039070        7.36068121271757     
   2.20173628541947        4.74263315713502        7.14769130331688     
  0.250884796579274        2.85427804409134        5.44804058890986     
   4.40217034597297        2.68471970681723        5.34987301138411     
  0.121089885958979        6.91466960273041        5.34392308849345     
   4.15457199070393        6.64427870632391        5.33600609529406     
  0.164576813470714        2.89621989152731        1.40766443752419     
   4.34082869376361        2.83062117989672        1.44398070273260     
  0.218637103346231        6.83918583309567        1.30594184196145     
   4.33059483272732        6.79677325737509        1.36612353160320     
   8.06364962064448        3.12578522346147        3.48847627545417     
  0.188535183580575       0.785778473615406        4.68404816013037     
   6.26173459225413        2.47145872812122        5.78407633653015     
   4.84249418341037        2.51171192044048        3.39975445275658     
   3.98254119690373       0.760522734194914        5.55286062709752     
   2.49729818235740        3.31819392697851        5.12741444318719     
   8.07760717981288        6.43361979563686        3.49074484761339     
  0.103062601406314        4.91866257660012        5.74262734803428     
   6.38850731904951        6.95245771802624        5.71318562002546     
   4.59089318252752        7.10456858119570        3.31879040272509     
   4.51161313638328        4.75907121803661        5.27048931904177     
   2.12190218731464        6.53102230813627        5.08452613063212     
  0.484093141946276        2.58625115022281        7.50331888302453     
  8.114913908575479E-002  0.852501298730213        1.49486449091948     
   6.20744933390799        3.19425632402645        1.10945327411975     
   3.79144430321089        3.07193298821365        7.26299041449398     
   4.35558920228449       0.924380999144208       0.838366188440288     
   2.35243928131437        2.56540755693792        1.98258728660460     
  0.583163237341831        7.28704175652785        7.14388825376149     
  0.591150638060657        4.96335664759353       0.936226295957302     
   6.45575963307736        6.50970233493040        1.28152050877221     
   4.07176244587191        6.52232576733358        7.37147876512760     
   4.17382752938769        4.70261109802274        1.75309163574354     
   2.15967139792227        7.15970158931654        1.77065418466726     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.559589152690     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.652053649687171       3.978606539462790E-002 -0.500953651816452     
 -0.389031506735361       -1.53242731580558       7.099670887241025E-003
 -0.644794722962366       -1.19266862114789      -0.347006871633790     
  0.917749793393713      -0.365663141156283       0.991956592817364     
  0.120573834209476        2.15881692481213      -0.556901959235834     
  -1.25552010798261      -0.411990647240522      -0.153823963828256     
 -0.295113939214029       0.111660779759575      -0.170384675801353     
 -6.534836026206871E-002   1.03398517047912      -0.181409240228066     
  3.594940577206445E-002 -0.314313429990739      -0.458465590492936     
  -1.04454875441705        1.99763727084556       0.103237066386658     
   3.30224446644318       -2.06482496275338      -0.406146729605437     
  0.355429739850611        1.04738056979176       0.299731037756609     
  0.493237462293031      -0.128507810746086      -0.406495403565316     
 -0.545905376937518       0.663812184115198      -9.342827451012543E-002
   2.43114352877840       0.197809481383780       0.208922129254190     
 -0.768747255621663      -0.581428849090004       0.828660855308429     
 -0.329739764366770       0.463256340969878       -1.36076884280633     
   1.28626498740236       0.308981976740072        1.15653546180367     
 -0.744926760466012       0.460479576791308      -5.438273804973823E-002
 -0.406260762858739      -0.188335539646626        1.03406417247777     
 -0.356185827781299      -0.840417366536798       0.250502023895226     
 -0.820776071853977       -2.02355743780463      -0.510504749951588     
 -0.723727194506603      -0.385557177488617        1.17824251205612     
 -0.737462383414106       0.654283433556598      -2.266009674640110E-002
 -0.614728394820523       2.243394843274932E-002 -0.238913477146549     
  0.169578682636054      -0.257564516231185       0.483896501277100     
   1.36859926003513        1.25613909081771      -0.598879704306195     
 -0.225827043457842       4.293072055346791E-002 -0.238527888362324     
  0.491059956775700      -3.481668864731335E-002 -0.421295988506835     
  -1.27738265853294       0.973029222166014       0.523792052080098     
  0.669446505049991      -0.610950215614626      -0.141061276115567     
  0.862543157872591      -0.682339501898751       0.502641954154727     
   1.01739598636286       3.162856777897043E-002   1.11874254693974     
  0.354540994244480       0.490157107538752       -1.04638391427728     
 -0.823121535270476       0.107189997570601      -0.422272538566821     
 -0.279157318773470      -0.888677406388593       0.688412086433538     
  -1.33616604535576       6.074807689253384E-002 -0.556709160811968     
  2.119908939936429E-002 -0.325632692054693      -6.445323364338339E-002
 -0.488553444902327       0.950065579944162       0.269885159818571     
  0.872784353852526      -0.249243045045401      -0.696827901225113     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.36261943966999        17.1030041184698        13.2646270575540     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.84048046884756       -12.9546024819214        3.07336831238437     
**************************************************
     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
--------------------------------------------------
  4.063062450628820E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08443214523090      -8.754808118805750E-002  0.155033774181980     
  4.958928517962575E-002   7.82467977845449      -4.538459956874125E-002
 -4.123742143670219E-002 -4.491465444441687E-002   7.93735837455974     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49885273934873       0.892407376693856        3.52749703407118     
   2.45939242393811       0.806482770647734        3.48718983948287     
   6.20441909018906        4.89405977751180        3.32534236964656     
   6.24530895561768       0.671317186639242        7.41499920527993     
   2.04936761567959        4.60983576071852        3.28308169476127     
   2.39619750142900       0.942163358309956        7.60880912149652     
   6.24934500145855        4.63490784593476        7.31175379575836     
   2.33975555281175        4.81004894665914        7.08838578422731     
  0.214879399101557        2.84023430742729        5.41322025838066     
   4.29631467972758        2.81463903747521        5.41980791290688     
  0.437968915472964        6.85479872947835        5.24847586829322     
   4.21174202678171        6.73696565545513        5.24933194281633     
  0.258471070012003        2.84896980890455        1.24716348175261     
   4.33401949708716        2.79386689566439        1.46968166043855     
  0.438066954310272        6.88976913402328        1.31427932946141     
   4.38466838354814        6.64888212926134        1.36036201521193     
   8.02916802185957        3.21051930434465        3.33805657379325     
  0.669623606794097        1.03183733880789        4.73460442864769     
   6.33784876045098        2.32468105486398        5.77405147989553     
   4.73511978993793        2.42720720256692        3.59807092402485     
   3.67572172847091       0.791807818552963        5.70270343301290     
   2.06769257123653        2.93053204903648        4.99163167208583     
  0.167629975743922        6.38435988960593        3.37053024006413     
  0.187357642323439        4.80653625081538        5.62495060267928     
   6.32906308490330        6.74446258848699        5.47685424554736     
   4.59480391517396        6.87732671024512        3.35091672198163     
   4.73290800535430        4.72368562493188        5.25331345505856     
   2.32381002296853        6.41665067672485        5.04487305405944     
  0.757971436617231        2.60640143586341        7.22742503991568     
   7.93613431610220       0.940263139798616        1.75986632718028     
   6.22051073346362        2.99802845013404        1.03227454232339     
   3.92644520691826        3.01579039205872        7.34054762330027     
   4.71041643674210       0.801268587689260        1.16038217664004     
   2.47050549686806        2.58092238405236        1.77947052021620     
  0.352124175691987        7.32952266614853        7.19152312561217     
  0.539350767357457        4.73836115287425       0.929807657455232     
   6.34036883654723        6.46120558830828        1.31155651343490     
   4.15042757544140        6.42287639617561        7.37188607028039     
   4.19607861527582        4.82326282155863        1.87785923794684     
   2.44636340871806        7.13728725950471        1.36268318509301     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.220287758311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.188157751082888E-002 -0.387390347874403       0.162656410212641     
  0.672476044296163       0.521693216886818      -0.221914283052803     
  0.963763509178836      -0.247696044221827       0.354777086881317     
  0.915284448066356      -0.522863038457655       0.465852438654851     
 -0.775099208376595       0.282238973903201      -0.229416628823988     
 -0.513692385258688      -5.422467412845387E-002 -0.619576891923391     
  0.544279290480902       0.779060191526696      -0.223195150071372     
  -1.54045979495867      -0.557964832900215       0.409061300904815     
  0.555818171768779      -0.224700050960129       -1.96853269445758     
 -0.252767844189044      -0.880959495992756       6.298303689673902E-002
  -2.22390131732977      -0.152972418821407       0.250980935501708     
   1.92339119005829      -0.801393546443267        1.02978527315176     
 -0.190353704778316        1.18087056094167       8.879705363548963E-002
   1.14115952313034       0.234155163337733       1.901788033100152E-002
  -1.04609829332607       -1.10731026592124      -0.325556335463812     
  0.275772508996792        1.29505929649135       0.638194534249116     
 -0.323333751968674      -0.187233964622682      -0.269726934778244     
  -2.29571604421770       -1.15565410043191       0.556877646734266     
   1.16268533380067       0.450302079399499       0.139469616900285     
 -0.634240965750367       0.398904426561535      -0.402905085294990     
   1.21563435401680        1.18201127422301      -0.499569725158621     
   1.40967514089110        1.80143240027937      -0.366048349476033     
  0.444948165505306       0.442872876105833       0.162545921123445     
 -0.483039333888698      -0.597445737301945       0.733589978756747     
 -0.500201690234295        1.25436913014245       0.156708636303047     
 -0.355930583788585        1.01905779410374      -0.141226965947841     
 -0.695071176733843       -1.22836895285330       0.128261704401222     
  0.971445449196213      -0.683767728072366       7.181034206396045E-002
 -0.278906495881535      -0.430587020643273        2.33067865755077     
  0.614517993124871       6.831449196788882E-002 -0.393018974316013     
 -0.510813417083213       0.410563000444927      -1.209729920278287E-002
 -5.673335929044221E-002  0.538909935957136      -0.589939988604471     
  -1.03104737284621      -2.825039416568345E-002  0.379740675411150     
 -3.781564935758042E-002 -0.307825566657780       5.659532199738967E-002
  0.604802150233777      -0.352328205669306       -1.25095140060397     
  0.724094127854347       0.245568133849832      -8.202386095246005E-002
 -0.107628210671412      -0.470590797987279      -0.417008258023841     
  0.294919885101883      -0.206812593337690      -0.400410178011815     
 -0.663195455114024       -1.02705197689463      -0.542716985236996     
  8.856932059757279E-002 -0.491055918146995       0.744725698918983     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.38397541142977        28.1595177718652        9.55062104647722     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.78083412631074       -6.01432520885269       -2.97396226809447     
**************************************************
     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
--------------------------------------------------
  4.133832681904028E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09064726387980      -0.100257315465481       0.160125830322987     
  4.963009266359419E-002   7.81729132923233      -6.232581737490341E-002
 -4.127059584192607E-002 -4.495078708549047E-002   7.94374376758248     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.50228954715331       0.887430260629158        3.54696965905525     
   2.46947135452729       0.793245705793568        3.48755412975613     
   6.20160894621525        4.86919843641038        3.30971021982466     
   6.26573808521891       0.642083994679137        7.44177502527751     
   2.04211956782663        4.61726889937277        3.27579838725474     
   2.39728672946828       0.943097354653897        7.62131799909714     
   6.25446580407782        4.61994209448610        7.30651340225551     
   2.35587500557590        4.82460084156665        7.08698167033657     
  0.212142769943818        2.84000286814807        5.38163997932523     
   4.26691294486592        2.83738883862219        5.43958185740453     
  0.459628143466005        6.83091714735351        5.23954595534037     
   4.24574274028755        6.74624070443733        5.24877672576062     
  0.275351653158176        2.86841760156967        1.21790901695010     
   4.34231376773038        2.79701777701252        1.47582514650323     
  0.463717143410096        6.88055750603384        1.30859871267370     
   4.39082158342694        6.63456196703603        1.37252737916276     
   8.02186854287011        3.21051948310139        3.32591683594542     
  0.676136432045232        1.06013117591231        4.78588523300301     
   6.43134222963649        2.32901505853796        5.77985349424804     
   4.67384177615674        2.42309977544990        3.57904997568672     
   3.68614007382675       0.826968815270066        5.68093264279554     
   2.07253219622823        2.88654610535133        4.95662536778877     
  0.208986199165237        6.38767982646609        3.32606769997746     
  0.160612173683003        4.77185802277521        5.63741248727691     
   6.34647176511316        6.78004795318348        5.43755924169066     
   4.58439565894053        6.89025431378223        3.35219970775291     
   4.74000432747536        4.70513664334428        5.23745331802253     
   2.43700815570033        6.37697445840334        5.03779366956340     
  0.782560639538803        2.59694435955028        7.25102493376711     
   7.90906089776212       0.935617128765338        1.78185622279480     
   6.24815643653844        2.94320710718491        1.03574049048827     
   3.97114682033212        3.01712866311350        7.33997862144426     
   4.73970007720832       0.801790855182385        1.25442536293431     
   2.48010582445147        2.56579753004933        1.74007542674053     
  0.313472710628547        7.33187854205870        7.17742894443910     
  0.559474690915961        4.71166886896659       0.954404143023957     
   6.34929423166550        6.43944676708684        1.28356174060684     
   4.16886016736193        6.36585868358182        7.34279439612320     
   4.15861859353854        4.81508740109547        1.88285506451882     
   2.51826920568277        7.11808188733086        1.32096934755174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.352249467891     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.278768024598058      -0.172781702833474      -1.063798502898586E-002
  0.697633233471701       0.805438806852584      -0.294609360046477     
  0.967010191672057      -0.180151160735000       0.231502747740383     
  0.696416774937403      -0.106868894133668       0.682763236584499     
 -0.571459747526005      -0.149130913438434      -0.420456768118685     
 -0.356613652260839       8.879122557047442E-002 -0.703609164648557     
  0.459939050523666       0.545424531841636      -2.980312487379407E-002
  -1.41570570874689      -0.816214523868239       0.649131778927260     
   1.04440976942675      -0.250922450886817       -1.19339361789524     
  0.117366401510087       -1.35942909307411      -0.720726308047808     
  -1.96860999670441       0.138192055906195       0.109041314191673     
   2.26084586607907      -0.767448036391147        1.05203400323786     
 -0.454102881972802       0.378933739122386       0.559966817092731     
   1.17517115449175      -4.914773452347831E-002  3.330389088412777E-002
  -1.03971046766301      -0.849919105945790      -0.439709912710585     
  0.706616643960174        1.43469337730780       0.241892346719297     
 -0.269643288343062      -0.160228890291278      -7.622779863761622E-002
  -2.06661911967723       -2.27598479070353       0.279201374319427     
  4.875964190783834E-002  0.316523407917779       0.135486415503515     
 -0.265492857906881       0.429890641976605       8.894616396600918E-002
   1.19843869326565       0.721980087011232      -0.163365347953519     
   1.48024144195156        2.26967254676563      -0.312727017023802     
  0.485305801134708       0.373454240032729       0.860062248012433     
 -0.136308824767373       0.371473344011075       0.537539521750486     
 -0.965499631751661        1.02987474498391       0.136312787401530     
 -0.154024897706086       0.791302196608897      -0.532507355651453     
 -0.506517758785526      -0.931910049745502       0.180452751979705     
 -0.379058625896808      -0.478384651727968       0.183394997909752     
 -0.275521869913772      -0.283784288601503        1.57335795669479     
  0.971631153856190       4.673804782614391E-002 -0.594533957876776     
 -0.769545860684153       0.902583339732757      -0.165039284934270     
 -0.228261587878023       0.613926150217726      -0.366070813722627     
 -0.935046893236456      -0.238274199568786      -0.183362849372861     
 -0.149503514902321      -0.376221787654008       0.169339236870976     
  0.947811250048383      -0.576089444346147       -1.25719286663175     
  0.836199673560426       0.805874582537673      -0.351244390682750     
 -0.456115735964313      -0.695009382690674      -0.305618178527112     
  0.467121887511792       7.244530822146612E-002  0.168228030094331     
 -0.385462746514093       -1.00221946731988      -0.509472667523474     
 -0.551629213427352      -0.423557644106112       0.749636575167086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.680311660101532        23.6154443760507        6.52580288555411     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.46353675113693       -3.11077896143532       -4.49468102839813     
**************************************************
     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
--------------------------------------------------
  4.133832681904028E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09810490395327      -0.114376814685485       0.165296032045091     
  4.968106675443831E-002   7.81062512729618      -8.035449797257824E-002
 -4.130183664716706E-002 -4.498481370314000E-002   7.94975698224189     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.50604448452242       0.881667453200073        3.56620167228652     
   2.48131098326844       0.781069536929522        3.48782839132502     
   6.20083303567189        4.84286116321251        3.29431875780716     
   6.28863066238653       0.611871961598775        7.46923470664899     
   2.03439754213394        4.62457787596167        3.26675365517022     
   2.39872301922331       0.944729190217728        7.63222145769240     
   6.26140997862162        4.60528867317628        7.30051752856840     
   2.36965172962851        4.83847811114520        7.08690074502142     
  0.215923714098287        2.83924956720765        5.34389033136129     
   4.23978265829427        2.85480920521514        5.45348635340978     
  0.474756300361911        6.80710098896236        5.23044332472167     
   4.29238537250444        6.75138469639854        5.25251391285236     
  0.289620564640714        2.89004036036017        1.19208214014422     
   4.35574064399671        2.80141215575006        1.48193306210624     
  0.483970294679704        6.86820096559127        1.29966741818554     
   4.40056414107119        6.62686303057097        1.38522294782011     
   8.01025215678209        3.20475270436612        3.31434403145890     
  0.651265644163900        1.05901539409990        4.84059362357805     
   6.52501528874148        2.33534612744053        5.78786901184096     
   4.60705501227276        2.42275354568203        3.55475757536353     
   3.71683318731276       0.864357213758739        5.65045348244634     
   2.10240372991713        2.87834075444745        4.91783243098210     
  0.256760611204239        6.39671795812379        3.27484382768194     
  0.130767013192076        4.73766696825014        5.65639103815211     
   6.35479448874640        6.83028862865822        5.39918683954683     
   4.57434511116215        6.91407219535872        3.35166963703618     
   4.73924419507757        4.68126785637010        5.22277308774884     
   2.53641729923887        6.33317662334695        5.03459353590948     
  0.802393662174372        2.58888114241274        7.28835500346775     
   7.89972821195078       0.926636319733614        1.79671621893582     
   6.27462542053745        2.90137031585019        1.04056059231551     
   4.01289247236697        3.02886847396443        7.33595509109912     
   4.75536298702082       0.805261876762191        1.33935947629380     
   2.48117642737081        2.54660916462988        1.70452681384322     
  0.285952674626193        7.32986204875053        7.15852995282541     
  0.594867530370078        4.70237316203538       0.975585609183517     
   6.35730789800668        6.40717101962720        1.25149994791494     
   4.19574831162351        6.31163563603145        7.30975345531401     
   4.12088387848947        4.78872639089303        1.88233959214553     
   2.57967241438423        7.09240268874189        1.28491887759719     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.274617815288     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.493794300679584       3.653689642517875E-002 -8.450235242031157E-002
  0.596091848998576        1.05497408094404      -0.155572724572769     
  0.883041345916796      -0.161700668458354       0.209365132687759     
  0.515828082963795       0.322423382756332       0.731719833835971     
 -0.274231332893757      -0.427744148743446      -0.527809616176916     
 -0.187010956860373       0.234072713110543      -0.867326508733699     
  0.326404097978084       0.290591939916680       1.715439767189959E-002
  -1.26911254934854      -0.990140633741124       0.740543581823577     
   1.78561480344385      -0.176553837645036      -0.572859111705797     
  0.266008118179305       -1.70846247030349       -1.41755067757633     
  -1.79951486692435       0.364891169570366       1.151246614451786E-002
   2.53428366557660      -0.683980278098935       0.940058684870036     
 -0.652739308365914      -0.314739396435427        1.04447844774692     
  0.933177061200380      -0.342064938986969       2.767886810158379E-002
  -1.06154098170354      -0.590268494077303      -0.640918626429997     
   1.07952591648412        1.22841659293363      -9.412299180063896E-002
 -0.222704198347055      -0.136742782754995       6.066051994143792E-002
  -1.36420743527957       -2.68593279328042      -0.120078268372103     
  -1.16081703379493       8.402838609909942E-002  0.230495432089289     
  0.212635798532055       0.417732310575803       0.468869397074946     
  0.984924852470098       0.380560305576534       0.267047416841899     
  0.996488471246497        2.21302933109287      -0.173774640508149     
  0.369597348566349       0.258336626694085        1.38657668698312     
  0.138901612461692        1.09633712640000       0.296244142100354     
 -0.925813034118042       0.720637046380912       0.137774855063292     
  6.984888987950158E-003  0.492829433363215      -0.517394552293811     
 -0.112129212461144      -0.599567552633866       0.134492889183109     
  -1.80871564032917      -0.312968798678583       0.215571596832832     
 -0.199594641852516      -0.183001099746820       0.763524388816192     
   1.22606995207276      -0.119152910960037      -0.736606137559201     
 -0.968221330658742        1.23082577971397      -0.251647422080348     
 -0.347265456485595       0.563486543907916      -4.986907857972932E-002
 -0.787834403388943      -0.403159281433502      -0.663656691427213     
 -5.896823210224333E-002 -0.447138692502046       0.221550649204917     
   1.23623679351096      -0.787457717302760      -0.957873953689747     
  0.873928027877195        1.32859436751300      -0.550731295923964     
 -0.564033745620697      -0.743255676227828      -0.122573346651908     
  0.595981081142403       0.415406398318905       0.419275003299875     
 -3.595048700149602E-002 -0.633244628500554      -0.481975119980305     
  -1.33294023122070      -0.288153207044454       0.668790992706499     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.13738302151602        23.5230242115229        4.49366217355219     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.90126413404649      -0.647872500514172       -3.36712351625525     
**************************************************
     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
--------------------------------------------------
  4.133832681904028E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15500676880576      -0.167198274580127       0.176153015000012     
  5.008802323439724E-002   7.79820336515164      -0.174412575675762     
 -4.153722206119905E-002 -4.524118896044868E-002   7.99506384969669     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51671506966771       0.886076568931892        3.65743066557829     
   2.57090184502437       0.756306318035523        3.47866369319601     
   6.20456291220663        4.73726736990447        3.19763110003237     
   6.45494683747572       0.491818408681613        7.66536876588918     
   2.00077672360359        4.69100727843276        3.19169300597456     
   2.42276774202646       0.974978912866309        7.69088460833123     
   6.29279982140789        4.54646246519416        7.25661245945557     
   2.42764914192934        4.93728167322145        7.11666824911064     
  0.385804427959179        2.83231917231131        5.13546346675449     
   4.15032543723996        2.83672943707712        5.40729928588628     
  0.441207554417932        6.72085656858713        5.19790948562043     
   4.63978101350165        6.73068964508101        5.32186783117823     
  0.281051757434161        2.98338404458682        1.17407722677513     
   4.45732098681501        2.79605306188280        1.49949466235998     
  0.489334004893171        6.78389625268908        1.17884884844593     
   4.50902188808288        6.67914338482658        1.42206299237955     
   7.96185082061117        3.17502565105858        3.26365303616740     
  0.399981723791843       0.763953838495944        4.96576182540689     
   6.58893694552364        2.37279474162385        5.93677487604149     
   4.45357879401294        2.55164090526309        3.49688899091858     
   4.06857488222338       0.948465788707506        5.64166615876809     
   2.23764305333175        3.21964683749169        4.88384925311225     
  0.500783095106471        6.56855244054552        3.16797515942960     
  6.262845458455922E-002   4.85574949871038        5.69263179767217     
   6.39846592860238        7.23183511362203        5.27244393701952     
   4.60581860049643        7.11546652820038        3.40475640759892     
   4.85044834556595        4.66450554045149        5.10073849131032     
   2.56027894841183        6.18690340835014        5.11222796242912     
  0.844280319892748        2.57164953190508        7.41091996152669     
  6.612654338618755E-002  0.910224478691597        1.52798351113880     
   6.38071184628434        3.03576847820973        1.07378196667866     
   4.09915173616574        3.21006343690538        7.40929671709017     
   4.72019821807683       0.858895889673807        1.43893461319195     
   2.42003334872991        2.35227451076474        1.64646639435031     
  0.490324033334662        7.11693099999720        7.22559142220044     
  0.951091314057716        4.99537726146610       0.924687676961291     
   6.36763291418965        6.11042380165829        1.15932080682782     
   4.55859516720085        6.32105176207697        7.18859190915467     
   4.03997538150294        4.62635686655644        1.80349614114271     
   2.50172377427450        6.95215314607219        1.20103511509480     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.420581806844     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.408925817269197       0.509504405479811      -0.215211708871390     
  7.183745357401347E-002  0.104908929377948      -0.105857561083089     
 -0.191062946627647      -0.178273697642689       0.172324310181216     
  0.505992554557401        1.47620037337242      -0.422880014331560     
   1.65447297915141       0.758606873011586      -0.880984455204182     
  0.234072966190475      -0.277838011675617      -0.254427290678232     
 -0.203862494719989      -0.855898802022639      -0.348028219122335     
 -7.399595528157130E-002 -0.391519829831535       0.203651580167040     
  -1.95666315006362      -8.685146482852239E-002   2.49156476956497     
   2.28593075103414       0.104846744441952       4.475107664129400E-002
 -0.419642333142283       5.839964346739331E-002  0.350653527127401     
  -2.96333967702813      -0.607978702759940      -0.833554277375559     
  0.439749748665567      -0.622394012661154       0.225441528069729     
  -1.06895722578508      -0.339986522240527      -0.433677834538211     
 -0.630774475288554       0.828734230317266       0.148257489660545     
  -1.26045490549215      -0.849619343793113       -1.05428841246909     
  0.655072752646639      -0.415494255718710       1.800640629380679E-002
   1.59125147407474        1.54332975872427      -0.367396741543828     
   1.02379740483958      -9.853065497167143E-002 -0.794207247528199     
   1.13712652459417      -0.532006008762666        1.02756888495309     
  -1.22137052265292       0.128696049874918       0.781534165443124     
  -1.10900078700339       -1.03189420641947       0.590631875633750     
 -0.836829804682008      -0.607654954593043       1.076230770332983E-002
  0.534062440786812       0.233154692269827      -0.994618934873733     
   1.27335322544021       -1.09255069346302       0.869266596797980     
  0.331562755113094      -0.591268427342473      -0.101514081592521     
  0.370579455808506      -0.218110204528382       0.178459771717981     
 -5.542033357049073E-002  0.961943816547854       5.256280245109604E-002
 -0.570509961510163       0.543706249450850      -0.118820394012320     
 -0.864310323274035      -0.516016421654654       0.257348804852832     
  0.687707131820035       0.101747802107526       4.804381743369986E-002
 -0.551381122844113      -0.450461498396449       -1.37147367861049     
  0.434340903053699      -0.131898748927638       -1.14351195001194     
 -0.364028198775349       0.238361298994304       0.528020861231724     
 -0.192015633051253       1.141573648226452E-002 -0.684020899987518     
  -1.08567720998364       -1.53332078765906       0.214979983222598     
  0.794011913538602       0.877257441411018       0.764915427657345     
 -8.295173441013444E-002  0.861622907058933       0.639134959643219     
  0.564343672950085        1.20871237643989       4.896459680727374E-002
   1.49244915110244       0.856630062147343       0.446779634656163     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.01355708629746        20.8665269576459       0.940130201693793     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.29014562817027        9.56944724748105        10.9790450755094     
**************************************************
     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
--------------------------------------------------
  4.133832681904028E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16418651480546      -0.174433223859576       0.176888287662350     
  5.015950416660364E-002   7.80261852445030      -0.182868894623511     
 -4.157711593771202E-002 -4.528464026306801E-002   8.00274260321185     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51579450778959       0.891902641034795        3.66891161707137     
   2.58433718619012       0.755283353693249        3.47592616065783     
   6.20545128816638        4.72582570877483        3.18464280924978     
   6.48743785682689       0.482770139798208        7.69912584001131     
   2.00294727000029        4.71245248222664        3.17635666495738     
   2.42786386978590       0.984118332118661        7.69878477165393     
   6.29422146431526        4.53760505807440        7.25039996429597     
   2.43122224442822        4.95513287560636        7.12695876447648     
  0.404707713612803        2.83648561382774        5.13034576055687     
   4.15936874564021        2.83037688170664        5.39292813738656     
  0.427903414816424        6.71705356585512        5.20087503079621     
   4.65911878649890        6.71514262875823        5.33554205568890     
  0.276635671455794        2.99008541301125        1.18717883446477     
   4.45946077670381        2.78710838175079        1.49908120773963     
  0.475791195748017        6.78475759503406        1.15869345348761     
   4.51495155578258        6.68911901264876        1.41923563372534     
   7.96662224821154        3.16678285167866        3.26737027506266     
  0.409502434854446       0.757386938227271        4.94986049239527     
   6.57568458286765        2.36609180289694        5.94354214721088     
   4.48933602163969        2.56971742725491        3.51588462780079     
   4.10135635511749       0.920339358699052        5.68715913177072     
   2.21085155761901        3.25201679112065        4.92148642301869     
  0.504878912109234        6.59596710667819        3.17277256230463     
  7.877325464171381E-002   4.91678251642214        5.66060743912103     
   6.45241401795565        7.26506371128379        5.29880671348485     
   4.62524595267852        7.12261600472900        3.41909608013440     
   4.89761759131182        4.67944411053404        5.07450472620268     
   2.52973840012492        6.21947139069330        5.14862144883077     
  0.830400245874441        2.58179257075299        7.39370874619201     
  0.107216576716623       0.857090250089513        1.50700833180760     
   6.40151067113391        3.09070484650681        1.09260427751345     
   4.08439786161362        3.23182132218033        7.40800679442421     
   4.71933817313293       0.863341287908564        1.37958789228909     
   2.41577918376128        2.32744012916549        1.67413625659927     
  0.543442814540441        7.06178311365518        7.24247421859485     
  0.980480063209866        5.01514410615389       0.909914852049939     
   6.39092983265709        6.08508383031556        1.18145315040481     
   4.62987693849175        6.39278210174968        7.20306301123092     
   4.06479469578984        4.64856956131768        1.79328315845335     
   2.48881649237276        6.96341416935670        1.21114062415705     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.376681347741     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.104829642818421       0.250831680118470       0.109301950115903     
 -0.279450736617204      -0.204221348232145       8.882061770370399E-002
  8.525605238839180E-002  3.363458874296516E-002  4.078554812825758E-002
  0.478097108217472        1.32541575698230      -0.784100268099553     
   1.49097480478502       0.905941184813792      -0.613498590484199     
  0.118999542806071      -0.460315696762087      -0.322168451221995     
  7.066393935209624E-002 -0.687216800277665      -0.363083276635258     
 -0.224656762442215      -0.255785519936527       7.142857240214855E-002
  -2.48200169418949      -0.182927179958215        2.58458620960806     
   2.13848485462125       8.350285135813994E-002  0.505150924053182     
 -0.253839246966500       0.576083990562034       0.168970844870615     
  -2.31326266577680      -2.958248465081808E-002 -0.894104866528838     
  0.520269423467315      -0.685319878698172      -0.155217847364931     
 -0.999433931351084       8.873359027629603E-002 -0.509040178357914     
 -0.336036761462958       0.545033213485756       0.490016154884054     
  -1.11830655126860      -0.897655328556616      -0.952399346628764     
  0.840252678613340      -0.502531402931113      -1.684144271292129E-003
   1.67646246853569        1.92023750249148      -0.292022636600779     
   1.17341388955678       4.269877295811440E-002 -0.806558771064253     
  0.934582841982436      -0.713409961855884       0.705652250092433     
  -1.28585137765397       0.542201804677205       0.505806375090986     
 -0.209251345305694      -0.955175417872457       0.274174810723904     
 -0.711322543773873      -0.885640803961624      -0.401778304073005     
  9.157561298627696E-002 -0.673405847605518      -0.711185096942188     
  0.611780792888562       -1.29877436073628       0.732642560856232     
  0.264694021178607      -0.538495864445001      -0.204531010817480     
 -8.030904851326445E-002 -0.162549753832412       0.606857327569653     
  0.333949319098320       0.748016778313089      -0.165841066496971     
 -0.572378780356566       0.524860316049188       0.291954238459105     
  -1.21359252951201       0.340105419054219       0.308113220158540     
  0.623268848031770      -0.279246785534051       6.747161318007562E-002
 -0.392492568899173      -0.517701905698214       -1.39386813531969     
  0.436641252569061      -9.233984959907199E-002 -0.745617676757461     
 -0.349171660590349       0.534917192259872       0.416030858904079     
 -0.370510425077334       0.384602379663458      -0.750684252342503     
  -1.16036697026694       -2.00363078773368       0.477570847941339     
  0.758827723146782        1.04573385371615       0.537843564848942     
 -0.284998503143653       0.405829453527583       0.506904831052790     
  0.309938638348501       0.841816925503166       8.736476165181298E-002
   1.75419752524702       0.871588082718526       0.480027614287035     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.67937773469554        22.6482654752917       -2.02233439361700     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.339351264538696        11.2678735686173        9.76793970358891     
**************************************************
     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
--------------------------------------------------
  4.133832681904028E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20522987685663      -0.169890272494441       0.198001577257715     
  5.083235174180227E-002   7.89848320023857      -0.196080896919544     
 -4.197300484357355E-002 -4.571583146722751E-002   8.07894310297601     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62607084790608       0.961954482471136        3.92794677651675     
   2.64889755994591       0.817170117590829        3.61436283183273     
   6.38063080637772        4.74341546340111        3.14910206104449     
   6.81857146500356       0.609877281885883        7.92678140489350     
   2.18183484155833        4.97559314409467        3.15237981397571     
   2.51701414921067        1.04080773126998        7.66789680607765     
   6.34319999788344        4.53027698860429        7.24781678346849     
   2.32221295613729        5.11598756996303        7.23323824193191     
  0.559469873104461        2.99509804637507        5.48427828812028     
   4.47287367985197        2.86266490937438        5.55943152929895     
  0.521360878918517        7.02937064606449        5.22476532019396     
   4.48340919343062        6.89970888033337        5.46869584336817     
  0.452819279208198        2.91618599533284        1.42589285824079     
   4.40142437089314        2.96719364405402        1.33460358881188     
  0.381375313068800        6.84098099138065        1.32380301962430     
   4.64591204554921        6.90783200773234        1.29898139373801     
  4.835305307529083E-002   3.38302923127766        3.21693036470618     
  0.746028925460917        1.02076643574463        5.23720609728097     
   6.44628937248619        2.33588961589411        5.91886283202236     
   4.73162891868257        2.56535204414002        3.65164935129880     
   4.05170691193567       0.963151648028962        5.61159615690998     
   2.41991439007493        3.52970381089179        5.10447034195328     
  5.495484651281120E-002   6.51326204405884        3.18675287520826     
   8.14284318252322        4.78601702580698        5.93262489076497     
   6.69330636184493        7.12726113916468        5.77718842164118     
   4.79291790600559        7.08814318229521        3.24306451278067     
   4.88071287140954        4.75091423107780        5.09506831744397     
   2.39065351820196        6.50622057427003        4.95162328115793     
  0.504354406189871        2.33910040367647        7.58451648226995     
   7.95984850596191       0.772978214747938        1.99088322814208     
   6.32235415814152        3.20175737228632        1.09270073394220     
   4.06833789735433        3.17149704695387        7.45771138639471     
   4.55355613102252       0.950187640250063        1.05127370427866     
   2.43455371015878        2.49925816231156        1.62237461529696     
  0.739565097231839        7.26963117922641        7.52897311348666     
  0.729510639255019        4.83667759449537       0.936838117734290     
   6.56088518365571        6.54430439048369        1.07466832565008     
   4.12648207947100        6.17686360157557        7.45631974487729     
   4.05299075618975        4.78776796664653        1.74302984198879     
   2.37415397344929        7.09629136661539        1.47791994425147     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.663653002201     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.643110809474359      -0.475929842536866       0.206388079919259     
  0.802693853764969       0.766964961587394      -0.978713434696178     
 -0.709999663780844       0.362139758712846       0.535900572301552     
 -0.391155581254287        1.14219389929711      -0.792879277242783     
  0.386531690504965      -0.802041902686520      -0.110525598582724     
 -0.171676042873016      -0.391537569677706       0.476434484299610     
 -0.466944862229759        1.04845358119623       0.442458609166550     
  -1.23875272364149       -1.43249270423676       0.188028445629643     
  -1.16666306053534       0.521542045472881      -0.165811135048183     
 -0.478914534229316       0.478678714615807       -1.57434300950383     
  -2.05937395225442       -1.58595202070167       0.935418259436460     
  0.987783934527720       -1.44813988465859      -0.606701965163561     
 -0.989982902078570      -0.457857996034829       -1.10562576112868     
 -0.292000794239280       -1.23099612644224       0.718192992992962     
  0.154630744572140       0.700125188204030      -0.777594225639919     
  -1.66992342453706       -1.11684858783442       0.323471664856228     
 -4.198861064205140E-002 -0.296440115243667       0.429914730486584     
  0.636897677390359       0.267850394639026      -0.969371446948619     
   1.06844197534128       0.534076072596336       0.158958463518551     
  0.433842308896286      -0.603184695451990      -0.587228132546199     
 -0.857500628892730       0.268718516467656       0.667855123517416     
 -0.930812790058798      -0.853111268412193       0.523289469604100     
  0.241113305988622       4.734402298249266E-002 -0.330049925700248     
   1.75739327353333      -0.455248608971519      -0.539504999104001     
  0.842175926802625       0.229008166942135      -0.487894632877062     
  4.723355662380477E-002  0.588602493824634       8.245101130388066E-002
  0.593104849585837      -0.136405839454413       0.663957870548434     
 -0.898939578899320       0.985591015812803       0.390937371938640     
  0.390674146183390       0.757581495057532       0.525823552099886     
  0.812565261541364       0.510368694003489       0.322397322667469     
 -0.195084107259831       4.072727931420478E-002  0.661846390745823     
 -0.406391239824046       9.620855611237797E-002  -1.10180330065030     
  0.483372547986784       0.116929094609810      -0.178515345324601     
  0.796794624029025      -0.111619972597489       0.654890530945437     
 -5.906522153981015E-004 -0.367262174481892      -0.277529907781094     
 -4.859341284457800E-002  0.445758128066718       0.381556176507672     
  0.201082158866860       -1.00903804295417      -0.138817561208111     
   1.93635089495818        2.18873048293866       0.228472119536316     
  0.747023526753669       0.398567073755191       0.152646304473808     
  0.340329735307820       0.284550534266255        1.06864285084102     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.2615625006275       -17.7095027526417       -30.1920735739573     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0815932934104        15.8160957325171        13.2421292467434     
**************************************************
     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
--------------------------------------------------
  4.240921578986573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20497026949791      -0.163038635987205       0.204847780740302     
  5.079492397607115E-002   7.89953990076857      -0.187535182178878     
 -4.197740994803064E-002 -4.572062938467899E-002   8.07979099529010     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63969478076896       0.959213967968084        3.94787551263081     
   2.65319894279032       0.837908098744606        3.62442591995860     
   6.39591839011255        4.75160288920479        3.16765295536181     
   6.82504448596179       0.631840355063632        7.92705496753513     
   2.20035861040862        4.97234056430044        3.17112336894499     
   2.52440495942137        1.04001443770382        7.66137036247081     
   6.34688674890811        4.54225016245423        7.26052542898495     
   2.30862897968515        5.10939048344465        7.23776281617474     
  0.592207569255355        3.00435200250998        5.48696402839270     
   4.46756891822846        2.88502158204990        5.57537150571227     
  0.494837629439686        7.03057716055328        5.25252392648503     
   4.49203582011094        6.89302197171564        5.46414137966933     
  0.469000620440325        2.92912393942386        1.43877329227140     
   4.39932334428018        2.97198012644708        1.34285939758302     
  0.386615397767410        6.86747799025156        1.35077099341451     
   4.62294240157589        6.91806451231990        1.31093101466000     
   8.20910283874248        3.26919062158019        3.48241772965248     
  0.722057886373578        1.00804362266757        5.26554296597420     
   6.44753675184650        2.35486160864949        5.96436366942277     
   4.69986785968477        2.57118168545532        3.63306118801000     
   4.01445467619046       0.977202168240143        5.57717488688335     
   2.39640165722925        3.52054204634464        5.13661469580274     
  2.577809406197354E-002   6.53082624865570        3.16445524403384     
  3.519497056556757E-003   4.97864807395137        5.78831832840585     
   6.67981920742614        7.17411104510666        5.79325773310971     
   4.77163773496282        7.11110839572142        3.23787531532591     
   4.88733682748227        4.75387741528556        5.05269742146699     
   2.42150947578183        6.50510623880639        4.92603123904261     
  0.511292601781896        2.29300939047656        7.60963158664137     
   7.96757363517885       0.722802303697892        2.06383613843040     
   6.38723382087404        3.21406490902869        1.09370877837864     
   4.06689968821866        3.15594029212550        7.44140428786338     
   4.53291171672748       0.920088585899388        1.05136485664699     
   2.41159253470807        2.45642962420864        1.60321418735067     
  0.729551280697316        7.28833702137899        7.55751839798859     
  0.693736923136369        4.83371605059751       0.930088972669455     
   6.60806874887754        6.49649555618774        1.03183172044663     
   4.07493092753405        6.20625304638460        7.47080986405690     
   4.07253283017974        4.82586333736024        1.77123501853131     
   2.35327290092619        7.06748073224731        1.52724604423036     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.622798283715     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.04377631881946      -0.209645702256697       0.495199195922877     
  0.842924957290419       0.598225946194619      -0.905430970161898     
 -0.984749451834328       0.343021714636931       0.139493829619473     
 -0.461965706919984        1.03248503096423      -0.553277256658535     
  0.390888057063063      -0.559083867008060      -5.810671048857112E-002
 -5.953432964402153E-002 -0.521186118563734       0.282088829753912     
 -0.344914464686409       0.941409010960001       0.537207510535500     
  -1.30456630923973       -1.41417570865617       0.187758048612845     
  -1.74258617998055       0.373283309347820      -4.006878234457381E-002
 -0.372267880916510       6.263239050687827E-002  -2.06723986869001     
  -1.44264734403267       -1.66004228998921       0.786392948870992     
  0.784718610168044       -1.20538960480773      -0.560373295762391     
  -1.32485683416533      -0.500869893661912      -0.775757852454625     
  9.616420548977089E-002  -1.03831321971428       0.932317331399712     
 -9.199370943055096E-002  0.378414536872253       -1.23767759361751     
  -1.18577643872421       -1.37756827212704       0.293886092482216     
  0.548879524494349      -0.835821669082927      -0.266026474669638     
  0.676296678357995       0.165101584941923       -1.05152279536408     
   1.06838985591183       0.482826815818620      -3.389316210181815E-003
  0.511643398524796      -0.637761947793521      -0.220715222804284     
 -0.634507298067401       0.123441819769196       0.926694351442387     
 -0.530115684637159      -0.710723368725930       0.293465928268274     
  0.317483416557846      -5.344881726318924E-002  0.219113350305958     
   1.40566444465414      -0.147152353574369      -0.562028519306453     
  0.782253803562250      -1.696988237817201E-002 -0.560110729399630     
  0.227292814769228       0.616968041989828       0.113494230971898     
  0.513127691010523       6.859958016344080E-002  0.990703795218878     
  -1.34606591949351        1.01203337002039       0.546137064481448     
  0.403100855138865        1.10021144385090       0.702686130356923     
  0.943989024322901       0.233679787386101      -0.112828831636559     
 -0.500003027091919      -0.192550645876259       0.673378778498977     
 -0.451594496508394       0.337043419614986       -1.01655630164331     
  0.623509799276745       0.325158656503763      -0.183365974835057     
  0.663291259871151       0.179610296182301       0.836266367617415     
  0.159634888165925      -0.354752208340230      -0.243690541442311     
  0.203425080961396        1.17344898406547       0.436907572572425     
  3.908786760741999E-002 -0.665513495460037       4.310186363096016E-002
   2.12762151995022        2.20562296141444       0.141037854018219     
  0.685357234763024       6.859656410325553E-002 -0.104107716255900     
 -0.219921927219593       0.266521944200924       0.933795470179250     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.1151693238269       -21.4057330017722       -25.8415608306604     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.4573010990746        11.4574018632382        12.6287636570601     
**************************************************
     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
--------------------------------------------------
  4.240921578986573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19934244597414      -0.148758497336559       0.223856178838214     
  5.067461534231126E-002   7.90135247245101      -0.162002201290101     
 -4.197049737221323E-002 -4.571310039900292E-002   8.07846046611896     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66927723518073       0.951178396713922        4.00720026150713     
   2.66551028136780       0.893897164700476        3.63790238000562     
   6.42376796377489        4.77311428374994        3.22163520628272     
   6.83456056386593       0.693512711186604        7.92118192506339     
   2.25133205057186        4.96167661258842        3.21804746841851     
   2.53831655461028        1.03079980922023        7.64528913039579     
   6.35482655324872        4.58013670384083        7.29487921019459     
   2.26345584633371        5.08104969885830        7.25350407770745     
  0.630730750059393        3.02312004989774        5.49647756371861     
   4.44199882982633        2.93795965853665        5.56961364151095     
  0.406699033594554        7.00592219019837        5.33520336367315     
   4.52363101318472        6.84827031121940        5.44288465565842     
  0.483289864280169        2.95097209807363        1.46101958333745     
   4.40255753471129        2.96213060811322        1.37391769604975     
  0.399491650212987        6.92957029009283        1.39935320085422     
   4.53212060243226        6.90858433631883        1.35025194211542     
   8.14112513526364        3.33577606212840        3.66244379981864     
  0.699674346082891        1.01777942479705        5.27383994655869     
   6.48649860466430        2.44948372927519        6.05752123400171     
   4.64598924054054        2.55992194410266        3.56903374928265     
   3.90500528540794       0.983634959776771        5.56556472216084     
   2.37427484984389        3.45914854568536        5.22732375576535     
   8.16099905294085        6.40373764961777        3.38725443208619     
  0.242032182328815        5.01166400263922        5.90890334020132     
   6.62984291992373        7.28513648136649        5.80353580780025     
   4.73848104375844        7.22501641928890        3.24431052233167     
   4.93956459538107        4.79803935834463        5.02778791432335     
   2.44149411787896        6.56206154726193        4.91668610347717     
  0.542162444445864        2.25002213904309        7.66860639319009     
   8.02837199627493       0.669579942593169        2.25446807349707     
   6.53272830282586        3.21431578234058        1.12777439736283     
   4.03525825820320        3.13677200655983        7.37592387204848     
   4.52743872071090       0.868147154115523        1.04440199105970     
   2.37793225335403        2.37966440798504        1.60911467091194     
  0.729394259323606        7.30779922959970        7.59672849529419     
  0.633820903050563        4.84875435584832       0.951601503043251     
   6.72922827344887        6.35857363031844       0.936990438886828     
   4.08408218033353        6.41196258778474        7.50636557236010     
   4.15364401068802        4.93174646245797        1.83834477297217     
   2.31206114245271        7.01679354532796        1.71807663971103     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.731104923201     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.29492565874986       0.237868707401665       0.435387964028222     
  0.314921732088528      -5.652146050133034E-002 -0.892362706117070     
 -0.826517016400776       0.401895230875092       -1.00976730544294     
 -0.598668928284738       0.725203625473875       0.184227855142749     
 -2.317175299677950E-002  0.183823434365176       5.108919938413782E-003
  0.191201586839856      -0.883950709365016      -7.184699102295697E-002
  0.187201859794107       0.562409580496098       0.917428973832905     
 -7.844589791313414E-002 -0.243509752025940       0.804016593535975     
  -2.74722666326775      -0.184923854632862       5.416074307228378E-002
 -3.303503092881228E-002  -1.02802429456841       -2.53619135696684     
  0.303077323522716      -0.750484252396067       8.192975348588828E-002
  5.294038814292038E-002 -0.229349325594611      -0.411757781828545     
  -1.44606084614604      -0.698371152242896      -0.530861459240349     
  0.549912877371614      -0.697033216349909       0.751112910066840     
 -0.466864555764657      -0.876203442831084       -1.20673849513558     
 -0.242348251177220       -1.03569988349569       5.281408170074728E-002
   1.33993792599040       -1.29936466563664      -0.923908748146134     
  0.382927663293028       8.024941248519214E-002 -0.722052349144058     
   1.32250908007909       0.194274267470109      -0.190241157400211     
  0.456839664577999      -0.103575642972394       0.395233113653788     
  0.390516150544114      -4.612207554355195E-003   1.21094838494457     
 -0.238860211132381      -0.171129333807826      -0.287013780983603     
  0.289275469386302      -0.349097518644350        1.04005745635783     
 -0.232744213890855      -0.146339641089001      -0.453819239452032     
  0.826450386446145      -0.655460176590702      -0.380784288155235     
  0.557750052361342       0.156668817773205       0.380883219436589     
 -2.651682204365323E-002  0.454116970696255        1.34237864869361     
  -1.55686252764507       0.277577857790934       0.657220856462465     
  0.327546749353727        1.44488045992411       0.634959567724443     
  0.715917288389488       0.415700890141654       -1.29526802668089     
 -0.880785368030452      -0.435902192478981       0.430750329092187     
 -0.228552517135464       0.851818742572896       0.668057170545097     
  0.743347926835143       0.818041585096396      -9.801770190934403E-002
  0.222401431169845       0.825810143385244       0.860842997044136     
  0.463732193632569      -0.135387802115137      -0.250864031877186     
   1.14564415828462        1.49050851963599       0.342115145965934     
 -0.675045097816279       0.656659090773938       0.608599228026343     
  0.610536350203348       0.600533945255360      -0.329950599293124     
  0.401376698773831      -0.710716592237296      -0.569223586158500     
 -0.217647135823132       0.307070291120621       0.289021776703742     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.8015922706439       -22.0330321591931       -23.1827665532931     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5386891062924        4.07787553192695        9.15117752802783     
**************************************************
     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
--------------------------------------------------
  4.240921578986573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19633478021204      -0.141386250916291       0.231857742137804     
  5.060814968852117E-002   7.90292952944477      -0.147192495713454     
 -4.195866238469037E-002 -4.570021005919894E-002   8.07618247360626     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.67811688120185       0.949345206709062        4.03099378839735     
   2.67102466148551       0.914909093021376        3.63979850542862     
   6.43129940417194        4.78388964141725        3.24531589916862     
   6.83391813485697       0.720003038686849        7.91888296429226     
   2.26959428963572        4.95743352092611        3.23787060190929     
   2.54226316959126        1.02457400906456        7.63773760503122     
   6.35613668366870        4.60077928876459        7.31176662599029     
   2.24389108812435        5.06961618743519        7.26442008238474     
  0.619812728815521        3.02779233097134        5.50401371693124     
   4.43149916565373        2.95648162036246        5.54981275921828     
  0.371597450315692        6.99139543611379        5.36919399689690     
   4.53520712922261        6.82676846059955        5.43502088086426     
  0.478190140002703        2.95734950190819        1.46593959893284     
   4.40870541164158        2.95414018444370        1.39171798303988     
  0.400289498254004        6.94725121858538        1.41053605303961     
   4.49404632408708        6.89801420329620        1.37034478519627     
   8.14343818565324        3.33331653688682        3.72192941277826     
  0.699206612873503        1.03898676527590        5.25466076179225     
   6.51669548024528        2.50069806905724        6.08399224342103     
   4.63706546922943        2.55361561818914        3.54993532877730     
   3.87084353931431       0.979772301996455        5.59023431856804     
   2.39713168050710        3.42991862961797        5.25699296258799     
   8.13856134695454        6.40673059497683        3.42748035583128     
  0.336448899433136        5.02217062050984        5.95405559063523     
   6.60984549402330        7.31925413810804        5.79597664266846     
   4.73331055685212        7.27456078389904        3.26040513075222     
   4.95479121524663        4.83369693154245        5.05956927122980     
   2.42628623937670        6.60055244006217        4.93809251545203     
  0.556282544238613        2.27067381202786        7.68957078741771     
   8.06514961025499       0.687257349802464        2.30760932979923     
   6.56838066818931        3.19748794224412        1.15208409830315     
   4.02122539653764        3.15195181773645        7.36776719452706     
   4.54370900259421       0.854664073462766        1.04122298230800     
   2.37302032351423        2.37804304820015        1.63258329905941     
  0.737444789255940        7.30411543306531        7.60617435223231     
  0.641492469765804        4.86803995542798       0.972995902784656     
   6.75972902806515        6.31501663727783       0.916059659775675     
   4.12216032957241        6.52247583259170        7.51424903055474     
   4.19412385805212        4.97085583212623        1.85621287856065     
   2.29958235228103        7.00061872512052        1.80574384799359     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.758328903874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.16268231689986       0.380794927500063       0.205183287095100     
 -2.083255037735953E-002 -0.229826701474605      -0.731102386421573     
 -0.562172661546394       0.278508013316286       -1.24025433173912     
 -0.616054199221484       0.634348727837480       0.307173085130865     
 -0.221230528535239       0.341984752805950       0.150924418905824     
  0.270005514976091      -0.798624558163431      -0.114249693597394     
  0.248221013233946       0.408309927551501       0.997820609194750     
  0.611733742736597       9.142102882655159E-002  0.992122235226533     
  -2.34166346412214      -0.322991511462744       2.112740006514566E-002
 -5.837566150177378E-003  -1.21757743336732       -1.96176757121973     
  0.927647374824515      -0.260015585937740      -0.261308472580368     
 -0.317471300281251       0.298600695763172      -0.286198022247968     
  -1.25296934144260      -0.797426764083662      -0.411397839392606     
  0.577037917471651      -0.640127154929435       0.601873162114012     
 -0.444055421774262       -1.28170162848070      -0.691234723974019     
  5.604611003929384E-002 -0.530669043155278       1.175342341792507E-003
   1.17484583160025       -1.04514926458503       -1.11493443045649     
  0.188020256740554       5.849247751715226E-002 -0.472571561877346     
   1.13314411474255       7.605176915724840E-002 -0.262282577458074     
  0.499445082458498       0.176054385646416       0.670239132482992     
  0.798623341973727       3.884574843529255E-002   1.06215697169344     
 -0.572788448415942      -3.064910307441512E-002 -0.429321940657483     
  0.245779459281806      -0.294386882019601       0.703602239561038     
  -1.08301856434988      -0.408937175353455      -0.566391133005127     
  0.749723384490473      -0.762624064534076      -8.639986180113192E-002
  0.601658523732865      -0.113712762030753       0.520521668799431     
 -9.082223990640552E-002  0.330922514432937        1.17214129093637     
  -1.30621890095095      -0.102345418807903       0.557322964244853     
  0.247196133691168        1.23649526555114       0.476962701293189     
  0.572716645815440       0.203772510890732       -1.56418872960354     
 -0.810300251286729      -0.387914056712457       0.363369032419829     
  3.093027389284586E-002  0.837568303237998       0.733473795948278     
  0.649524846990315       0.986249804284154       2.201959443105242E-003
  4.524404055822868E-002  0.979941564165821       0.688140420724216     
  0.443319335721540       5.385455535573699E-002 -0.108522246266797     
   1.27284303489379        1.48897550596623       0.391936978241747     
 -0.671316064409640        1.08654205835571       0.832967107083918     
  1.637433942764235E-002 -0.150462046102022      -0.519860883818078     
  0.224061768602980      -0.987825796681163      -0.543696595965145     
 -0.134864270252297       0.361510576879308      -8.580149228061036E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.9851422580786       -21.9638548943874       -23.9451166894049     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0353532293806        1.95083785909565        8.86537469036177     
**************************************************
     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
--------------------------------------------------
  4.240921578986573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18820191160614      -0.124669035871721       0.247042710775717     
  5.048152575904795E-002   7.90629349715177      -0.118538980510678     
 -4.193863769444427E-002 -4.567839972258633E-002   8.07232813118431     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.68890931751066       0.948248402317162        4.07469875664061     
   2.67783582962784       0.952772135116346        3.64183581232731     
   6.44136766389975        4.80820120521965        3.28358631278042     
   6.82642215895511       0.773471420843237        7.92140548793695     
   2.30258672302660        4.95299884545018        3.27155741972977     
   2.54985141875630        1.01054126667588        7.62555284388603     
   6.35793166408251        4.64505555399905        7.34588012011310     
   2.21081732579770        5.04898660289008        7.29055512766420     
  0.565864107290824        3.03095816231387        5.52595249019346     
   4.40866595470674        2.98374948984646        5.50008053534200     
  0.323042708710997        6.96190319680163        5.42404761696384     
   4.54643884587033        6.79573354821376        5.41997237905982     
  0.451242239458798        2.96889748358345        1.47304060635886     
   4.42395742732055        2.93174245841410        1.42597223843766     
  0.397369967856336        6.96828701521790        1.42617319764027     
   4.42645395432234        6.88509477744973        1.40624143855610     
   8.17955859842936        3.30154384440498        3.79632743540126     
  0.707931411104187        1.07576863185696        5.20658843835759     
   6.58634160909651        2.60878635249442        6.11198154002866     
   4.63191163133191        2.55166018537344        3.53693075126791     
   3.84088543636171       0.978983837432907        5.67006803307489     
   2.45924299109334        3.38457318755619        5.29388076565213     
   8.09399982228473        6.40833861865321        3.53570878962951     
  0.459287729544626        5.02587035930097        6.01798940648458     
   6.57474709053820        7.35814564733777        5.78401142407202     
   4.74448860739802        7.35846291807453        3.29666581454985     
   4.96431505044719        4.90661579570277        5.16842183946165     
   2.37766907662282        6.66972054688806        5.00968632917288     
  0.587108210073979        2.34636549424475        7.71372569570540     
   8.14655447736866       0.775405968996389        2.34418213033848     
   6.60819917755392        3.14925305314271        1.21074947319642     
   4.00218578933443        3.21709412681765        7.39330414805760     
   4.60017639657746       0.855985009660863        1.03575383545910     
   2.36807147680428        2.42092093412182        1.69258915583010     
  0.767044828818986        7.30129482498788        7.61421300763701     
  0.697005869894585        4.92024105305238        1.03262631532913     
   6.78324154460240        6.27161843542321       0.919974147641384     
   4.19207139743893        6.71146269671751        7.52561383821551     
   4.27061583156732        5.02748381463318        1.86446767974854     
   2.26665514317985        6.98697166133402        1.96262283908373     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.536535559775     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.673304195802365       0.614749849273393      -0.504652851565958     
 -0.504948071296047      -0.346414463017511      -0.278792793558936     
 -0.207390398540280      -5.833928551701725E-002  -1.27879457292369     
 -0.663071034099732       0.502279580273449       0.414708206651301     
 -0.567400721360928       0.295107356285371       0.333744186876321     
  0.382349122673135      -0.330118216889870       4.663326877848890E-004
 -6.485815503825676E-003  0.179271064169360        1.13486418562458     
   1.93208773940778       0.246517308926309        1.28329686477784     
 -0.899640981915318      -0.487835688456609      -5.574265328411790E-002
  7.992756958661998E-002  -1.15146504683270      -0.151812716190206     
   1.65205525661091       0.375026293612860      -0.724775108403952     
 -0.969631606317110        1.48077856259560       0.222826158699306     
 -0.714818238896135      -0.779734589287162      -7.613798557143267E-002
  0.474402674544245      -0.418784597308457       0.221868279719064     
 -0.328888639658336       -1.51193541251048       0.171117681418652     
  0.615881849198341       0.558043891876268      -0.125009133820915     
  0.541022895683121      -0.271455664396904       -1.49793793557974     
 -0.199167028818604       0.212008811082312       2.047674505168701E-002
  0.797155440331207      -0.285368606477103      -0.374886747510342     
  0.612778410757288       0.543146895798176        1.08239842471376     
   1.27832673208549      -7.108745945922637E-002  0.222159061792788     
  -1.75056443016770       0.190658161418883      -0.627361336985476     
  0.193044315350306       7.358424602455499E-002 -0.244722538431714     
  -2.53047769401812      -0.977861141525362       -1.04953738291067     
  0.662354357612173      -0.761106258300697       0.516163716766409     
  0.499440280129439      -0.592588533652163       0.800122733281006     
  0.110629161746200      -8.246309134441718E-002  0.334281079260975     
 -0.727992757514204      -0.575682953983728       0.271627435761455     
  0.115664769107271       0.710860493912543       3.714022620550503E-002
  0.136202399771741      -0.712326926629220       -1.49643203078564     
 -0.341256003923802      -8.656452526504677E-002  0.266183747146483     
  0.574136773080961       0.497718616752881       0.117515667863019     
  0.327391137138007       0.967453790288342       0.258170591855586     
 -0.289543308892294        1.04847830476680       0.363931962069358     
  0.156278874274445       0.249540525519733       0.343685851983832     
   1.03303563522024        1.16577989555155       0.634853339882348     
 -0.300632263075203        1.55715625846987        1.10567153915451     
 -0.521611193074202       -1.13320543966318      -0.799420055740761     
 -9.891202219897113E-002  -1.36387492247895      -0.191106517046137     
  9.304928280839517E-002  0.515551668660548      -0.694295281914496     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.1977591046647       -20.6262683968596       -28.3148646071369     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.92320970400490      -4.005009841054975E-002   10.4197975130331     
**************************************************
     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
--------------------------------------------------
  4.240921578986573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18273543933134      -0.115372983010612       0.256064465130849     
  5.040355977001711E-002   7.90793482214053      -0.101421816685066     
 -4.192009088980068E-002 -4.565819905794742E-002   8.06875825145476     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.69397208030707       0.948847748376818        4.09761290366340     
   2.67905319827754       0.974253537733874        3.64197487421300     
   6.44661564300338        4.82299846283069        3.30179352724129     
   6.81880781961217       0.804438133729390        7.92332271891655     
   2.32071784913954        4.95171082187356        3.28961496217412     
   2.55424743758329        1.00013795747397        7.61738504530745     
   6.35886671948212        4.67095458985141        7.36660521384912     
   2.19666099233762        5.03857847045046        7.30782954452869     
  0.525476290876875        3.02813475033737        5.53913012335347     
   4.39406658680491        2.99215294051952        5.47030600746822     
  0.306444535203746        6.94532359005710        5.44965781886416     
   4.54631155986489        6.78745360194208        5.41154660297192     
  0.429754686630521        2.97225988407736        1.47718775406301     
   4.43438435709996        2.91678377093531        1.44575419490335     
  0.396455612422911        6.97382935826528        1.43563555021015     
   4.39233311069774        6.88397887829414        1.42420843398509     
  3.282210066262517E-002   3.38810067525780        3.55661096136771     
  0.713281822952688        1.09479814889539        5.17712657724371     
   6.62953469869696        2.66965980132955        6.11654577189252     
   4.63742693780643        2.56143015444935        3.54201366343197     
   3.85057964807943       0.983929980081498        5.71563377174994     
   2.48813807310872        3.35836655387633        5.30438483753555     
   8.06732671161203        6.41123673659157        3.61051631072025     
  0.479782609377246        5.01249754669673        6.03744144055977     
   6.55773242404384        7.36467263143909        5.78631730601305     
   4.76305777117096        7.39713224738877        3.32529409548393     
   4.96759906026553        4.94112296441515        5.24078394353658     
   2.34681610690920        6.69627683225611        5.05794849636915     
  0.604226343181272        2.40453122890866        7.71497968451840     
  9.644999143948976E-003  0.950939523809816        2.08115222301428     
   6.61840567028039        3.11679952406010        1.24730582380567     
   4.00565478435055        3.27093880823322        7.42157350736084     
   4.64327032966068       0.870402719217939        1.03819561078430     
   2.36597406671882        2.47028962137427        1.73185231365957     
  0.788800410429793        7.30486262475448        7.61710913296076     
  0.744238852205318        4.95279437436694        1.08021142289917     
   6.78349244248251        6.26897058450968       0.947748743687398     
   4.22213511303010        6.79231010561231        7.52838489187696     
   4.30884436179752        5.04548775657178        1.86658745480060     
   2.24956237196947        6.98689017314493        2.04145464927804     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.276638218980     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.403288375857673       0.711836169870777      -0.898759781151488     
 -0.657803160605598      -0.326651122902403      -2.299845187313758E-002
 -0.118793822913203      -0.237659207681104       -1.12292977712295     
 -0.653036978804342       0.421301787615163       0.431988452704030     
 -0.741828155843040       8.917700942853132E-002  0.387405029532606     
  0.429707064344530       4.062760731979573E-002  8.568924602785369E-002
 -0.273879016027159       9.794850247028244E-002   1.09537855031792     
   2.39692253235931       0.170837227762249        1.22802390653858     
 -0.172666551232268      -0.486104285091226      -0.133103132361539     
  0.306309891749788      -0.888637543467902       0.768247704669103     
   1.76379502903796       0.545622085646182      -0.876894013431421     
  -1.16399834006757        2.09843552899659       0.551324885689552     
 -0.279817281124767      -0.641698279296541       0.171181838195901     
  0.376816251097533      -0.218271595988990       3.580835340266856E-002
 -0.217642621847060       -1.41446572254878       0.457388835871087     
  0.954003582479444        1.08740052404983      -0.150357013933789     
  0.161140861553789       0.171613932271488       -1.68143141639267     
 -0.383331453365048       0.225430892156426       0.297332955959321     
  0.518322964213730      -0.562070039235009      -0.389925421692389     
  0.638965779029789       0.607909903165457        1.14659050097632     
   1.33829896633800      -0.134826294711203      -0.289857062132306     
  -2.23256479545614       0.372053416627310      -0.691962900896915     
  0.208696296536834       0.277677261681806      -0.735718477891241     
  -2.84212527543842       -1.11695073161043       -1.15111861712858     
  0.715009985745848      -0.661978067023032       0.817875518489663     
  0.313476015112719      -0.861365138993361       0.679048091341234     
  0.268108674276204      -0.468525471415382      -0.204484249832952     
 -0.446406262685144      -0.678704994964048       0.156252447922764     
  0.103896464063649       0.417768798389128      -0.117071369604657     
 -0.172015175681304       -1.33076933715895       -1.28193139255444     
 -0.183821691877440       0.156195685850537       0.194130445699196     
  0.727095539167113       0.195142947813316      -0.231397900627791     
  5.311519717986131E-002  0.843585450735234       0.366548682125992     
 -0.271962160504976       0.936726184979624       0.204452852238608     
 -7.477793311357853E-002  0.234451117722398       0.577937236552608     
  0.694634895527881       0.960582866695791       0.720922681546362     
 -1.148991346757110E-002   1.66036275090429        1.18938001447670     
 -0.679808141426541       -1.45102205705086      -0.638000020857154     
 -0.224333121677067       -1.47990560818514      -7.989662767376249E-004
  0.244234043772249       0.621800369603505      -0.943245533015009     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.9493735628022       -18.3088659559592       -29.5123882367085     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.76739933512139       -1.01417729339770        10.3846403986582     
**************************************************
     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
--------------------------------------------------
  4.304435029339258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17483968385504      -0.103222137665853       0.264771529867595     
  5.031690844581512E-002   7.90877609831837      -8.359938813995116E-002
 -4.190168912145954E-002 -4.563815636281820E-002   8.06521628823451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.69636478630000       0.951809651749096        4.11932186717016     
   2.67729061682441       0.995968981310223        3.64183228737273     
   6.45057800166467        4.83922597483111        3.31896499894546     
   6.80824721448030       0.838869384123971        7.92640427399555     
   2.33759502431121        4.95177592924816        3.30910423695211     
   2.55673975054538       0.990572693001859        7.60899612693055     
   6.35902089939971        4.69930653945222        7.38920961161822     
   2.18540079957486        5.02794588554164        7.32623526408822     
  0.484016354738543        3.02314637383096        5.55166334502353     
   4.37869006334268        2.99866947164400        5.44679347718558     
  0.295855616267149        6.93064734182591        5.47242832424596     
   4.53797774574103        6.78853371577460        5.40583225067549     
  0.405428364364603        2.97315145641718        1.48415644589539     
   4.44675301087187        2.90214393039230        1.46463913496441     
  0.395924066211877        6.97296629740529        1.44793046865946     
   4.36278133576096        6.88997380708183        1.44053357612786     
  7.906541526580282E-002   3.35340118480754        3.54502283620421     
  0.713091155277992        1.11035203972386        5.15076240749787     
   6.67241510015768        2.72736004160982        6.11389358925581     
   4.64811122166557        2.58498553187866        3.55677434191931     
   3.88008583769417       0.992516295993157        5.75594144038048     
   2.49955660455833        3.33658564285499        5.30722487635925     
   8.03474368733491        6.42076688484193        3.68431692084878     
  0.464412123937995        4.98767915849506        6.04189480379808     
   6.54411607507946        7.36331550862288        5.79877146859048     
   4.78011013913920        7.42611067822594        3.36009837543775     
   4.97467678255396        4.96471488122684        5.31159447229598     
   2.32125756692312        6.71363019373668        5.10973410445654     
  0.627270823634075        2.46634700432502        7.70795104582579     
  6.120971292668004E-002  0.998447335282403        2.04536666357130     
   6.61846581393885        3.08660778182128        1.28771348647104     
   4.02028115706833        3.32989812470477        7.45123833489319     
   4.68654293897605       0.891277252584019        1.04628797171386     
   2.36146011630426        2.53193810050933        1.77393455506807     
  0.806148895108447        7.31105748765827        7.62187779148007     
  0.798507784917540        4.98069637565953        1.13961178178603     
   6.77924758201926        6.28534080989383       0.989035707741385     
   4.24080491782318        6.85050999199432        7.52794905532758     
   4.34161143310063        5.04652055919112        1.87335644735934     
   2.24186566566430        6.99439219402359        2.11496951444134     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.102841710963     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.182255644119957       0.751760879944381       -1.21509297672214     
 -0.759002585581290      -0.248679946966279       0.199051158558382     
 -0.174229092001637      -0.376783625082912      -0.903395366583867     
 -0.615210929126310       0.294499653967397       0.419041231999115     
 -0.859699911374892      -0.176118214365787       0.378026245971278     
  0.486346349271499       0.367402812648781       8.284512165169831E-002
 -0.572585234206661       8.195440025632074E-002  0.986972917084421     
   2.43684564966384       3.034688465277188E-002  0.920028043037676     
  0.505451185997371      -0.359521084603017      -0.298934833248960     
  0.585776203762790      -0.548705944333620        1.46068388753740     
   1.78077139753963       0.630850310127235      -0.945348088718884     
  -1.19162793084354        2.45899037499966       0.813511098371967     
  0.275550856275922      -0.439980860380974       0.348948100277217     
  0.239028062418556       6.188077988444583E-002 -8.171581131343780E-002
 -3.532534708418029E-002  -1.17113534362590       0.587699545397175     
   1.24296480861005        1.25002945621037      -0.110803861211083     
 -0.167216385186073       0.489075311077385       -1.75837840312696     
 -0.502304368497117       7.042828286085680E-002  0.506898606197602     
  0.133190056705655      -0.854250477928052      -0.340081645044809     
  0.620722107045340       0.529859733367082        1.05599123191551     
   1.23543881169560      -8.400664728515159E-002 -0.669807621686452     
  -2.48997838370157       0.507775946893157      -0.658512201709539     
  0.300910638264240       0.469464466616209       -1.08880460128546     
  -2.63282577679654      -0.973421189586624      -0.952156962309000     
  0.860630379047317      -0.507596540365431        1.05002510051660     
  0.129937963035173       -1.03107894054061       0.533624557126207     
  0.355016630996158      -0.834856374249068      -0.643290458624978     
 -0.339242343833160      -0.704185753400894       0.107435959544935     
  6.656979315523365E-002  0.206163530801603      -7.045292109557029E-002
 -0.499183807485603       -1.89720439336448      -0.965756415561572     
 -6.631153505734465E-002  0.393674132780827       6.837184595418798E-002
  0.739048605767130      -9.875901511879411E-002 -0.450963850973992     
 -0.248871345395470       0.690766756495241       0.423242105974192     
 -0.144833190279558       0.760170357301932       7.531756053368610E-002
 -0.257963051622336       0.112603130024594       0.723459317158517     
  0.295694112636510       0.788027258567990       0.678218137797451     
  0.248593396981470        1.62407154435650        1.19359621089891     
 -0.775774020477226       -1.62811666097089      -0.392840633215690     
 -0.308374487879798       -1.33953800644851       8.639660243361170E-002
  0.287129356479942       0.695901712446631       -1.15737215029933     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.8053726754181       -15.1164367196031       -29.9792975838139     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.08213824971894       -1.07700453020091        9.14665595856557     
**************************************************
     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
--------------------------------------------------
  4.304435029339258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00867790105847       0.141616319760986       0.420139247954534     
  4.871039559367682E-002   7.91822788957091       0.239315161860066     
 -4.133622671487857E-002 -4.502227041009100E-002   7.95637636537298     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55630751509696       0.994403467053132        4.14175140377725     
   2.56914523212694        1.26044559979242        3.64781452824163     
   6.40461104515959        5.16477369283202        3.55980671598799     
   6.58078562905232        1.24685132136675        8.09654165824638     
   2.51953617619261        4.97389743504398        3.67704529085036     
   2.52476413686595       0.959212500489855        7.43947953100675     
   6.02831204663983        5.38755965621576        7.87368761683266     
   2.22282497995269        4.87147518597703        7.58475099161476     
  0.383765340723527        3.05291472069455        5.44640471466190     
   4.64340813434340        3.17592423020818        5.78842990274151     
  0.540276537367966        6.94814365085127        5.78413015633256     
   4.37626011583754        6.92143100181040        5.92931283662085     
  0.652117247776493        3.02603968657366        1.60638399031014     
   4.54420998022059        3.23250205158259        1.82676094585174     
  0.640142391736918        7.20583563923085        1.74052386264562     
   4.47938425461890        7.19178346817973        1.98590645853367     
   7.94273269149364        3.09721762304152        3.77573146157827     
  0.857186281848499        1.03423810589232        5.37326675739244     
   6.47235176234357        2.68289305758503        6.19614782678842     
   4.87953032994784        2.75173695224457        3.90144688864633     
   3.90036854050476       0.894935620470805        5.81900333864894     
   2.51557445491359        3.29336843409475        5.33857607329965     
  0.143597185488187        6.81099756297567        3.77084671491283     
  0.128161721728243        4.89231233720179        5.81661565952054     
   6.45600387553236        7.47701145987111        6.53409762004246     
   4.75395230927027        7.44596891846912        4.05176085666250     
   4.73549739756146        5.12699236656679        5.44077888575834     
   2.30878204563858        6.54456753682702        5.24395957785825     
  0.838935391479131        2.63458169613504        7.55171154326170     
  7.956130316967948E-002   1.17760661606800        1.82591924797939     
   6.36482782205101        3.61396944250018        1.44618151746649     
   4.08423693389068        3.41525257295043        7.68466529601146     
   4.64002634998959        1.04570240920101        1.15642269521297     
   2.55623920162427        3.00301752464265        2.00772349262539     
  0.940279813459458        6.92655342094908        7.69374193697086     
  0.629660015887498        4.98953073700438        1.57454546496974     
   6.40788543571836        6.88514880040849        1.69642105847566     
   4.11765735938666        6.56533004616354        7.67438312136854     
   4.26753295620149        5.26118210077149        2.08610678517749     
   2.68371698361419        7.41308836700092        1.87360934835059     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.889749758207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.108299515343190       0.483178689959077       0.606410642306247     
  0.676832375627405       -1.13634294547205       0.910699896130641     
   1.03859794558011      -0.194601452216316       0.434509669831191     
  0.797152673568213       8.270240776628811E-002 -0.677216073054132     
 -0.794922090017058       0.543451358007009      -0.482769395951238     
 -0.402248635052060       0.482432169870542        1.61011827978287     
   1.79267019286008       -1.49403422080502      -0.750816134139355     
 -0.344156012548940      -0.222962479295075      -5.183275297966127E-002
  0.469068768369383      -0.673769371663366        1.06018104137351     
  -1.39724418208123      -0.958949575821466       0.196778023959141     
  -1.24680269033598      -0.413547754101970       -1.28695299258861     
  0.243883158299650        1.55921020401891       -3.07648138189221     
  -2.61455439293784      -6.177320212659934E-002 -0.882660895634447     
 -0.554868024818309      -0.724695930408831       -1.07802071177252     
 -0.496637645938985       -1.78320092445731       0.422744468078053     
  0.872207542822600      -0.180815287107442      -0.517068605434787     
  0.473766353626602        1.50481145585015        1.49583381430846     
 -0.341613586827482       0.602696724141742      -0.553605052532556     
 -5.820481229056287E-002  3.532524798778690E-002 -0.168376580923757     
 -0.393423315614769       0.506767245569450      -0.656020539203334     
  0.780745112242874       0.464241906600646      -0.695303855391408     
 -0.493311951163345       0.169221170159182      -0.436630674990108     
 -0.327711590502521      -3.288505791005457E-003 -2.110414133626480E-002
 -0.124154409100733      -0.321739661559934       6.625424841261052E-002
   1.68695790718521       9.268019253529389E-003 -0.148440698028369     
  3.081408246822726E-002 -0.320513360967007      -0.587643780339673     
  0.591632231273865      -2.738628161044626E-002 -0.361788530015826     
 -5.340562338207455E-002  0.679041068829841        1.35436592406263     
 -0.107006997280682       0.735907721731051        1.15918842148283     
  0.497023762261677       -1.07947062536758       -1.08949714536100     
 -0.763554164665021      -0.560978799057063       0.516108862559611     
  0.656155961448710      -0.107068214646065      -0.678518431185255     
 -0.194913521841942        1.70124228569090       0.612902901570071     
   2.16516427838275      -0.250299276533623       0.722585335954228     
 -0.295512626116211        1.00254153059180      -0.802368842360767     
  0.787218227278354       8.699082071035591E-002  0.212403790136216     
  0.229592061026507       0.434062958503647       0.608367821245204     
  -1.34856899984723      -9.230223154864735E-002   1.20521815131242     
  0.385439851101863      -0.987055599490882       0.624309467117239     
  -1.93449399407436       0.524843346797539        1.18681286623645     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.3182938735569        37.4240824389116        20.0989200996770     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.3178546322719       -16.3931468204967       -19.3243654990631     
**************************************************
     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
--------------------------------------------------
  4.304435029339258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00327036196900       0.144242757049090       0.426053090735839     
  4.869653542786110E-002   7.92640669759030       0.251999895818132     
 -4.132697724053065E-002 -4.501219613943908E-002   7.95459603114779     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54179804430377       0.991176697161310        4.13930655933429     
   2.57229727878291        1.25346308409517        3.65561005385969     
   6.41292925738069        5.17906263186226        3.57712804104578     
   6.57157432738900        1.24651211583371        8.10849028697945     
   2.52519276559021        4.98344722878381        3.69780897480697     
   2.51223878590738       0.961536560789553        7.44861198699299     
   6.01240843369506        5.42240075926996        7.89413652809694     
   2.22630798784473        4.86534308919475        7.59229360184007     
  0.431353780395909        3.05587879143190        5.45251654988077     
   4.64982294458890        3.15971529835658        5.79546182489144     
  0.528842187081444        6.96277046881177        5.78817635517109     
   4.38727082532439        6.91197451528664        5.92115167311258     
  0.641962850954457        3.03723854691875        1.60757333302967     
   4.52998886339939        3.23191355281423        1.82550040083054     
  0.643895230050494        7.21916944029265        1.74280864641639     
   4.45926675171396        7.23537036250059        2.00776586368734     
   7.94450311616337        3.11294649184560        3.79222205884872     
  0.853869757484970        1.06060808353584        5.37491923551944     
   6.43002990652656        2.72434040347461        6.21219417065455     
   4.88595085569412        2.77586906349656        3.90720495958675     
   3.90244494252485       0.877540175356405        5.78126227277032     
   2.50887349526453        3.29420098159740        5.33761130919563     
  0.104126944076222        6.80218340691581        3.74749195392553     
  0.137714047868237        4.90598348906515        5.84181835760478     
   6.47954833021532        7.52095639148350        6.49130019749814     
   4.79323686232666        7.49297611911763        4.06147317294967     
   4.78943669244637        5.10167945881592        5.47521771265307     
   2.32476209546679        6.57998610789620        5.30600414548993     
  0.827887235269071        2.64803922424252        7.54125817174971     
  6.242678201538948E-002   1.16879903387933        1.87469695639938     
   6.35140254638214        3.61339499137396        1.48102729373323     
   4.10180574967925        3.44340876033007        7.69329352220806     
   4.72642387360621        1.05102143050895        1.19763952593143     
   2.56037337985370        3.05203723854778        2.01015122113838     
  0.929893863171656        6.92832034734843        7.72186870953029     
  0.652692881194077        4.95723875575861        1.59254172071017     
   6.46092891324473        6.91629091216399        1.69299837091824     
   4.13390759914252        6.56880210037838        7.68340927092310     
   4.26951290108164        5.27075907375732        2.11868336481287     
   2.70999051155682        7.41666892500798        1.91064812451844     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.804306647886     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.250360357776191       0.922559653978770       0.741360629558854     
  0.567345962618406      -0.822790440433156        1.04749153494684     
  0.949378033966422      -0.383473242859903       0.372090437414695     
   1.37839756975490       0.349945487021860       -1.11842338735152     
 -0.786521855534445       0.573392701731257      -0.457750774061473     
 -9.062600412054847E-002  0.382253536330730       0.831419050871480     
   2.21746992130197       -2.02257265491909      -0.691760697574148     
 -0.438972719086850      -7.885551136269352E-002 -5.538054413952696E-002
 -0.383705325974824      -0.524834722531024       0.997326445533848     
  -1.53099821042643      -0.834800379497503       0.162177540004961     
  -1.19420200100933      -0.422530993744987       -1.14455264090962     
  0.209319610721652        1.57762859726578       -2.80856600745027     
  -2.52402703727246      -0.390439720126279      -0.597255898224465     
 -0.216519791947510      -0.433482279576850      -0.867155820147469     
 -0.763339467719262       -2.01017347086638       0.577344884774766     
   2.56585224112839       -1.29491005608804      -0.367550454314866     
  0.547234187042284        1.51414368131719        1.54092745572268     
 -9.449222922023576E-002  0.666748116664266      -0.578483481911026     
  0.543059271259824      -0.260479861258709      -6.013859660701625E-002
 -0.543284526927805       0.367734498798695      -0.877427333505329     
  0.313615395149674       0.526694913664266      -8.756920016654075E-003
 -0.121339708182531       0.203763419011162      -0.334383271157471     
  0.194906848874906       3.053558358595581E-002 -0.438150638884778     
  5.717237295218993E-002 -0.607996194790675      -5.279018386479434E-002
   1.55565206905000      -0.240230999949559       0.172560763566220     
 -0.416965160150154      -0.852333708519231      -0.648405863189850     
  0.302488171141415       0.807813579803018      -0.478346919531817     
 -0.181821512726198       0.358412178753078       0.824177385992035     
  8.275721121914634E-002  0.505915257957716        1.25844150404646     
  0.934621670875690      -0.907162982410670       -1.51141303483207     
 -0.697739222561096      -0.451461918440428       0.319283399243727     
  0.432343952901011      -0.335767924216528      -0.405959012174030     
  -1.22962015523501        1.87932644326975       0.661230438549854     
   2.02460170200985      -0.665015213124435       0.704384457827229     
 -9.670363192776148E-002   1.26589932571871      -0.118174081323303     
  0.744681242128792       0.577179852085424       0.135029875769584     
 -0.350026669198151       0.365930489450184       0.662980265627613     
  -1.60604922854262       0.280509968145922        1.03387999232727     
  0.408143432349417      -0.503434143933771       0.578153404999146     
  -3.01854326225916       0.872984280105521       0.978219581924255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   37.4842240239653        38.2674133294925        18.1356029829946     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.2703123040791       -15.8823194890622       -18.8209296306724     
**************************************************
     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
--------------------------------------------------
  4.304435029339258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03810831605129      -0.110845201334302      -5.341389907656855E-002
  5.047925220273367E-002   7.94932996099009      -6.548684968178622E-002
 -4.164567905791215E-002 -4.535931730942067E-002   8.01593959846033     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78513063768575        1.12667523270172        3.58030371249191     
   2.63119013746824       0.986130903823490        3.74184077176688     
   6.45343202685236        5.18035599741826        3.45343139489923     
   6.72695321331543       0.784114826966570        7.57175285942661     
   2.24879466355898        5.02771125647769        3.39601455591504     
   2.79000853999973        1.16813367277399        7.73902649549685     
   6.65037315977460        4.75155180906841        7.34637252583324     
   2.66776490454536        5.31727041694218        7.39038306489738     
  0.565561730148973        3.01701009365932        5.57110105295939     
   4.71992887157639        2.94113181892070        5.57589759219182     
  0.727830638684249        7.03827749495151        5.38514805779548     
   4.75195162168106        7.00793271581223        5.47653713712940     
  0.592653578457938        3.08926436715275        1.53313114833370     
   4.67970313630428        3.09095550490626        1.59125142040493     
  0.674712954863546        7.10512613323083        1.27933363507202     
   4.66840218321896        7.00791906495312        1.49470038317143     
  0.126022841835787        3.50908298412211        3.54305908950630     
  0.710856712827250        1.21838098440652        4.94043114403282     
   6.51982542776828        2.73121111116199        6.07433876321720     
   5.39615112129633        3.08035885520516        3.32943547651660     
   4.23778910118230        1.01923430421003        5.80337794282763     
   2.77337917024507        3.37264277462346        5.18823147723350     
  0.499318258068822        6.83510824488406        3.45363625578016     
  0.332641565222756        4.91564510015630        5.69059405596043     
   6.73225747613565        7.14859822714550        5.62601293270279     
   5.06475876743297        7.16727052709383        3.49076012844626     
   5.18892318247832        4.98248452866043        5.55970124544825     
   2.95473781323111        6.53380191743969        5.09864760184504     
  0.991076149497456        2.31254958368067        7.44695268291257     
  0.333720616491459        1.01222010114502        1.69834467919447     
   6.75764798719371        3.17948189603502       0.835937859600718     
   4.11659585071863        3.34579090479702        7.69443337547715     
   4.89485556798111        1.10322210199290        1.58195324636888     
   2.45845401885342        2.73900889185817        2.18618558750359     
   1.08011118499419        7.36301802502719        7.31485965843730     
   1.13093815492212        5.19229283011999        1.09318558377163     
   6.56577762792042        6.80655270880621        1.23000950851053     
   4.59334192048081        6.74072129349916        7.51775087153863     
   4.34720752943839        5.12802072284736        1.63951396681335     
   2.76073494406732        7.43659371796552        1.72095117934441     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.631892785452     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.840744503271012      -0.595737632136059       -1.21776009064509     
   1.00458645832641       0.148106432909613       -1.20105946825580     
  0.439493520697905      -2.765949150272893E-002  0.160523475146747     
  8.810372998542201E-002  0.552338372740450       0.756260275536370     
  0.846196732765939      -0.684893393282036      -0.137063898041539     
  0.809377694911187      -0.187528171718563       0.993373145431592     
 -0.604683315516161        1.98716215197799       0.144013774539021     
   1.06641430994861       -1.52547532724850      -0.510253285110565     
  0.844547232461863       0.577492548903675      -0.822909022597735     
  -1.84240921758600        1.65810543988471      -0.145918695895705     
 -0.327549003054243      -7.498979043630212E-002  0.495614150381864     
  0.745758316214577       -1.00144947140030      -0.168775679063367     
  0.226744092880806      -0.595233412420399      -0.207734751083907     
 -0.306122524055449       0.530251406761340       -1.05381355033084     
  0.302849562733005      -8.694892117511492E-002   1.50330743156471     
  0.372641274623536       0.927209146232159       0.340624263078733     
  0.448154713699385      -0.283873887739212      -0.544656680120227     
 -5.947435037439621E-003 -0.174630219096954       0.696912694138299     
  0.332660072413024       -1.47534899067039      -0.608310830057440     
 -0.616105358530857      -0.550100089208386        1.25817526211153     
  0.379020215068305       0.540950349608156      -0.522452309341641     
  0.477741032018672      -0.327198294134257      -0.275002803899313     
  0.132600544167213      -0.446085143313318      -0.612119891654851     
  0.774523621725433       2.201914278609016E-002  0.896929603919910     
 -0.921995684273965        1.00080503729237       0.290915061200269     
 -0.228160206655066       0.532615493615472      -0.230733280875014     
 -0.406677448233602      -0.876101730324663      -0.842197196150915     
  -1.07901900420667       0.796163784883152       0.544466546454847     
  -1.45663029110653        1.87210680393956      -5.861408220301404E-002
 -0.629451288914937      -0.226041858680891       8.163009747478803E-002
   1.34201695524516      -0.739667481637866        1.25741971715312     
 -3.866063300933651E-002 -0.796813001848313       0.315775898154101     
  5.096894245438767E-002 -0.149812600396537       -1.04054476921567     
 -0.561608147311336       0.532069356946711      -0.800920422074737     
 -0.339848548712491      -0.202493965531447       0.497052097844071     
 -0.901301011636587      -0.110068779959869       0.198332915834073     
   1.18004382388980      -0.505896611340816      -0.228859868462910     
 -0.656933495363215       0.946315930313270       0.135120296452855     
 -0.164536358749790      -0.665961309830980       0.981108648455511     
  6.127244074299953E-002 -0.326553549539888      -0.323254982637246     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.54763894516200       -5.00933727118183       -5.44368762848836     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.50895258245053        9.14147956625252      -1.307443831092691E-003
**************************************************
     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
--------------------------------------------------
  4.304435029339258E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03916919538986      -0.114098797026353      -5.075722442220146E-002
  5.052186664063225E-002   7.95105854412570      -7.163282722089526E-002
 -4.167302177509379E-002 -4.538909823778105E-002   8.02120251106703     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78270881807238        1.12192720423177        3.56337123153358     
   2.64412374602501       0.996928969566455        3.73689172168292     
   6.46214640573280        5.18168192213683        3.46697744213405     
   6.73066464528769       0.777501247790725        7.59229677308310     
   2.25430919056986        5.00986076564004        3.39448144195931     
   2.77891803266448        1.17054914077985        7.73613621117102     
   6.66114958127476        4.76802209982784        7.34804446963907     
   2.67750158449908        5.31938346071599        7.39677935643325     
  0.575443513826965        3.00065790276187        5.57216872067902     
   4.72494635870310        2.94349494131837        5.56827920374489     
  0.707148851243499        7.04672414086510        5.37829865502086     
   4.75723602549370        6.99790895667897        5.48552413518760     
  0.608817926092951        3.07174362645175        1.55062378370220     
   4.66819689079593        3.08768327331176        1.58991431540520     
  0.700952184643453        7.10758835415210        1.29692983989004     
   4.63712955972851        7.00337216655682        1.48121404219640     
  0.172475762273309        3.48267785797136        3.52691294797645     
  0.692236251317656        1.18085697450013        4.94961667232722     
   6.50054350507500        2.71703524113501        6.11888048730452     
   5.44539813291385        3.09034682510463        3.32931524130753     
   4.23369973829279        1.00198572471365        5.77427136271304     
   2.75231846891529        3.42163359829766        5.20686673115619     
  0.542856000033313        6.87913747948108        3.49356768895174     
  0.361242756390400        4.93351949139693        5.72455109491446     
   6.74522949333953        7.11811445694070        5.64736587470783     
   5.05251614039432        7.19125582658246        3.48600673976794     
   5.21719301554288        5.01897462486806        5.56570146049300     
   3.03027570685523        6.56577670228652        5.10647582024944     
  0.977342946186503        2.31335281771833        7.37798439341834     
  0.324876318310091       0.972655992090057        1.77720702096201     
   6.71963588466212        3.18070564337982       0.849237632658341     
   4.12239488841066        3.35666399518439        7.68373712522703     
   4.92658232630574        1.04398673467621        1.60643686894021     
   2.48502648066598        2.75416789833235        2.18835581327451     
   1.13470253622980        7.32624916312998        7.34127717762195     
   1.14379354907155        5.23046687840944        1.09714754976284     
   6.54616011217963        6.85900025043513        1.27347686544736     
   4.53108200447878        6.76815952755208        7.53529627491289     
   4.35428945757222        5.08892712505161        1.65073459078721     
   2.77724985128038        7.47752518467545        1.72992720607553     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.310373166139     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.848714139877413      -0.770329820839208       -1.12890083028502     
  0.779874593278629      -5.405109847958375E-002  -1.00645585188947     
  0.475386525928361       0.153158459268454      -8.747596561906304E-002
  6.558751823408569E-003  0.632809950521581       0.827902521020927     
  0.898636384467445      -0.443934027064520       9.909564926902835E-002
  0.912090814760631      -0.215365705029524       0.840739288927697     
 -0.447732969329876        1.53225722242041       0.548715785846194     
  0.733392757498713       -1.64360004292340      -0.717240776385069     
  0.690185800376059       0.632350617321849       -1.08707350081319     
  -1.83634160672354        1.58257405289195       5.675743943755189E-002
  3.354256400597157E-002 -4.781252709489302E-002   1.14956118204911     
   1.22462124671773      -0.624891146005287      -0.223797478607038     
 -0.178464024974544      -0.335110223651788      -0.481562465498122     
  6.910491532605434E-002  0.300057561453459      -0.979971629133812     
  0.141929056890308      -0.131936103657070        1.44989751266374     
  0.965012128600807       0.869986518987840       0.883026965361889     
  0.201835478547102       1.751635916209214E-002  0.219540209626232     
  0.214487418495017       0.150421117702070       0.732376313719952     
  0.258151851301674       -1.21561751953583      -0.820846018355058     
  -1.00165287727531      -0.559486275915415        1.14015844577522     
  0.385508193016078       0.625003798677107      -0.345360960893140     
  0.911168409615755      -0.527144457338059      -0.329217036635434     
  1.349573961824927E-002 -0.883557037777840      -0.998330487657909     
  0.667656311664593      -0.162367594367560       0.633838681680399     
  -1.02862812827074        1.11675890373110       0.413048419564280     
 -0.110873863956700       0.189220339495678      -0.199574384848616     
 -0.522353332661903      -0.956272300933700      -0.902624443482258     
  -2.07687137585635       0.312390249035063       0.259749806520785     
  -1.30526077473493        1.50277819893670       0.408926083437527     
 -0.311431238705190       0.305138219271401      -0.509784301788976     
   1.20416274768156      -0.644182593904220       0.984022878394387     
 -0.106937994470967       -1.00782287437067       0.405440388507424     
 -0.160013154003889       0.536292745548938       -1.19262463114323     
  7.141078625556939E-002  0.325044223649597      -0.757203712294757     
 -0.597530163248729       0.125613992190588       0.115404069433235     
 -0.879429089026843      -0.311216254209130       0.329135834850199     
   1.29625433662166      -0.893684957123593      -0.490129195987798     
 -0.292296585327037       0.939877875865742       0.190777985094045     
 -0.233963623151978       4.285231308535726E-002  0.947849344185067     
 -0.229007271665361      -0.468500597998955      -0.384617820350151     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.03062567575646       -6.95303239855603       -5.81505918839314     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7451160302968        10.0422292427766      -0.384166413536598     
**************************************************
     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
--------------------------------------------------
  4.432070782815695E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04092276451366      -0.115431916890299      -4.825513643635168E-002
  5.056237553803911E-002   7.95337275484810      -7.665480610542810E-002
 -4.169570485653299E-002 -4.541380402027893E-002   8.02556853930508     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77945181114475        1.11851753868431        3.54574514212107     
   2.65787268196488        1.00753136800161        3.72967458081717     
   6.47355180841421        5.18519751245329        3.47980636207190     
   6.73459858590335       0.774961724023660        7.61307312616242     
   2.26106725367399        4.99121265964097        3.39338811322340     
   2.76830986594226        1.17292242205724        7.73526534756141     
   6.67210082967562        4.78972745107101        7.35110716827200     
   2.68781259112532        5.31994764661104        7.40254015791954     
  0.588737986244708        2.98983657238752        5.57189470599272     
   4.72223721920183        2.95551351610383        5.55887012617767     
  0.685558163886654        7.05634014519669        5.37807595571820     
   4.76757759044463        6.98881410642120        5.49486612601192     
  0.622091674238560        3.05255640130507        1.56657656175969     
   4.65664791833873        3.08590330926519        1.58392455211261     
  0.727441533388314        7.10862855921853        1.31851662271738     
   4.60995106072545        7.00206584393619        1.47085106159307     
  0.220506966032068        3.45779114386065        3.51334949589471     
  0.676634769780336        1.14140634739477        4.96975003673088     
   6.49065374427291        2.68487854831175        6.14772571624879     
   5.47830415454824        3.09473137632419        3.34769134561755     
   4.23882431954490       0.992442582590234        5.73725640000636     
   2.73992439582939        3.46413822885171        5.22130786691119     
  0.585571552003844        6.91533563992015        3.52610835329701     
  0.400994380001784        4.95767880024561        5.75960454534421     
   6.75133940365654        7.10667387421501        5.67192175521809     
   5.03739285685623        7.21836401923249        3.48345511144486     
   5.23282723735000        5.04895923794248        5.55953574307081     
   3.07017112350293        6.60378439769766        5.12135428476910     
  0.943444720086744        2.33640591307820        7.31907183406170     
  0.311073353110200       0.945881294681672        1.85051175697488     
   6.69847707581236        3.17819908165264       0.879074353394387     
   4.12289752526947        3.35344162259379        7.67847234108123     
   4.95969278590958       0.994650127899108        1.61113744580045     
   2.51580844044991        2.77681294220140        2.18147733478623     
   1.18109486298856        7.28883416152490        7.35723044836796     
   1.14588017757909        5.26269880977216        1.10320003115336     
   6.54498978564879        6.90466465887900        1.30968013267579     
   4.46394125782466        6.81430359363051        7.54749431644962     
   4.36128335747185        5.05068755116469        1.67263455335697     
   2.79350354025490        7.50992054510069        1.73092295422527     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.999601639269     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.902765155267238      -0.785927572721875      -0.895088770405855     
  0.572625618230298      -0.163517655243268      -0.788534601160159     
  0.410594630860210       0.133199654373063      -0.376721265603221     
 -9.783820306737916E-002  0.803176017059527       0.875829691953157     
  0.967220611881157      -0.286456144800175       0.246899569466275     
  0.869664041077405      -0.130649073223113       0.572340780166902     
 -0.307558085920420       0.817620639513816       0.851539480697491     
  0.385919379968937       -1.77890868917004      -0.860631700815432     
  0.442106564722063       0.628595000895817       -1.43310959241021     
  -1.51791026506117        1.29889700805668       0.225824327191574     
  0.394213292723572      -5.302319695974177E-002   1.48826192634005     
   1.41047807305866      -8.719364478841413E-002 -0.316280880612599     
 -0.461263548464167      -0.125374190532834      -0.807157159356388     
  0.473857161591325       0.119164255439813      -0.720332684195529     
 -0.105161120331454      -2.369994137410433E-002   1.31733098633768     
   1.61536018759954       0.779721739602447        1.29696021136963     
 -2.686920419545652E-002  0.269262273993488        1.05456558831175     
  0.451251822732615       0.283626918459140       0.696282869747864     
  5.221842984969705E-002 -0.692398099543494      -0.941317040220569     
  -1.30337848326465      -0.508967942592143       0.881085156303064     
  0.268000719339508       0.751637873540469      -9.453427326431467E-002
   1.15899291994456      -0.686498257275800      -0.343476773236669     
 -9.631698054268081E-002  -1.23658104665536      -0.946131304575013     
  0.463216001167504      -6.458141514143685E-002  0.386931468598231     
  -1.01509892324407        1.06025073983679       0.473915916383628     
 -1.107671146496463E-002 -0.137403179715976      -0.108853785685002     
 -0.513846028959792       -1.08848669706034      -0.746103737109139     
  -2.73812146409902      -0.118077538357682       1.714079713742512E-002
 -0.804673099820219       0.980001603405240       0.977149622950234     
  0.103252336920835       0.574885793153969       -1.01890939066457     
  0.892676631972589      -0.372781024456793       0.556838124538105     
 -0.154756683548890       -1.07419885290009       0.430666296209142     
 -0.399794552205191        1.11331896755952       -1.28529318447935     
  0.632931090737723       3.891397141132102E-002 -0.665168612983767     
 -0.832678763844433       0.534009628524601      -0.266035602452463     
 -0.764723299295034      -0.514009199715088       0.397051038544104     
   1.24227511542115       -1.30568702243222      -0.701965183034952     
  9.977891606771819E-002  0.841251787045569       0.160417615517921     
 -0.263865237572401       0.704568351661092       0.819073366099185     
 -0.611968254903552      -0.502712670374782      -0.415765423219947     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.7534175975708       -7.66941239369621       -7.50535281100171     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5942195863163        12.5708743039892       -1.70064906259464     
**************************************************
     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
--------------------------------------------------
  4.432070782815695E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04408213388009      -0.115949384142689      -4.649442592152935E-002
  5.061279935360367E-002   7.95647210221862      -8.263858635041364E-002
 -4.171651727293075E-002 -4.543647232635071E-002   8.02957450286550     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77655045727939        1.11359776282804        3.52686131758412     
   2.67150729356964        1.01914587458589        3.72189697591118     
   6.48785142509274        5.19078251223420        3.48959061178392     
   6.74004607171819       0.773894273809189        7.63443284139901     
   2.27057060357852        4.97112454157306        3.39113343542148     
   2.75868827033064        1.17536514078922        7.73521881778281     
   6.68353225610872        4.81540651957962        7.35429368524753     
   2.69976944437320        5.31849197625439        7.40586037188970     
  0.602433800474471        2.98562603610914        5.56706735312961     
   4.71510811621876        2.97436589388693        5.55042169617286     
  0.665526921437150        7.06618226208471        5.38273691316111     
   4.78564366451456        6.98094038235491        5.50494377053816     
  0.632306307344607        3.03178935464628        1.57791092238928     
   4.64777288680145        3.08386529150913        1.57341472497408     
  0.755296176020986        7.10901610560088        1.34233544114990     
   4.59105276881768        7.00606159488918        1.46571571895755     
  0.264432025618448        3.43644750175896        3.51145714449874     
  0.668436015872187        1.10781744089231        5.00126579072438     
   6.48979145823521        2.64352517447285        6.16110513853930     
   5.49609617923978        3.09075300161596        3.37679799549289     
   4.24845421980687       0.991834266663074        5.69853750636174     
   2.74268263928571        3.49421412735191        5.23291541976754     
  0.621850152405641        6.93518532750722        3.54736620399314     
  0.448561011496167        4.98447469154426        5.79557224097326     
   6.74992942277525        7.11206343277065        5.70300315844978     
   5.02014488132469        7.23966314503855        3.48276807815906     
   5.24052975500083        5.06729979920024        5.54121071694843     
   3.06658906240081        6.63854443926388        5.13349620683578     
  0.896190019175361        2.37260728402626        7.27491547971862     
  0.297134967387313       0.939177259752395        1.91219161703286     
   6.69349956746065        3.17184291357337       0.915786885731259     
   4.12481643546085        3.33153554951100        7.67085408501791     
   4.98609815409683       0.964237585401728        1.59182878898210     
   2.55297040628058        2.80150116324489        2.16187940927066     
   1.22350777907937        7.25998972445674        7.36082246909518     
   1.13939103600849        5.28174306401984        1.11315974515160     
   6.56077365994925        6.92985436496231        1.33531375723205     
   4.40080906788651        6.87751983355147        7.54926813719465     
   4.36764231442684        5.02547237252736        1.70365611865850     
   2.80495963142297        7.53426336736975        1.72941513289864     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.882026269552     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01122536737849      -0.714841350172258      -0.490615185800924     
  0.420650777491583      -0.318051308431225      -0.458200801093313     
  0.270586958394141       6.397434952981894E-003 -0.674246336746080     
 -0.210662177433106        1.00388446202765       0.859076772404068     
   1.02887405075339      -2.708714286435041E-002  0.389601949244376     
  0.817803087136514      -8.678935672052895E-002  0.234176028517725     
 -0.151588136507913       0.106174131767524       0.981723935310533     
  9.094176245554418E-002  -1.79957154364209      -0.970956531851385     
  0.168113457760771       0.654453713949064       -1.73451024738718     
  -1.03154311550164       0.849696757034490       0.346193957372324     
  0.865536431999659      -7.392722934066479E-002   1.54024478100710     
  0.692636693203724       0.386239773286172      -0.563898762630278     
 -0.588011478597272       4.896107320297924E-002 -0.996729179398478     
  0.844992917573759       1.081592761672780E-002 -0.424356260331784     
 -0.386099244269507       0.217045736590537        1.14975515937768     
   2.15193803269485       0.676261966507151        1.49368835074895     
 -0.160964866722975       0.435340236921374        1.55274024062749     
  0.593354474920065       0.253966647674705       0.518724508291199     
 -0.186694535110873      -7.800731103836746E-002  -1.00770294573132     
  -1.46449812673505      -0.383459798543182       0.583349684681261     
  0.100361957599234       0.861203715926463       0.118000970023908     
   1.18591688500690      -0.798066041801741      -0.339828453598452     
 -0.247933341973948       -1.45690121816494      -0.684597506397256     
  0.155861620294383       0.101359781632532       0.180325179903382     
 -0.924555772924617       0.854573837734607       0.464128899937096     
  0.107174050662583      -0.348526115624555      -0.202443562633739     
 -0.405617345663341       -1.21814986460894      -0.425855686266087     
  -2.41410620498285      -0.310186509263349      -2.280425421094773E-002
 -0.188677557036683       0.482562308532845        1.69083857535294     
  0.564173626373868       0.581463492853926       -1.45835419615911     
  0.698254554378814      -6.662240976196816E-002  0.171933378048484     
 -0.169236247122931      -0.932094184940512       0.491429990839086     
 -0.564026348206856        1.46595125167078       -1.24642654101470     
  0.739812575895266      -0.232287130627008      -0.604694145318621     
  -1.08492246394037       0.879791073128472      -0.451483275568850     
 -0.606366411114828      -0.710809610578324       0.368833198859830     
   1.08019304928692       -1.58863576084165      -0.840252376994309     
  0.397134075746320       0.606645778523804       0.291211844898064     
 -0.252885753406313        1.12683923613203       0.581112650023788     
 -0.947413324980763      -0.469133357530544      -0.420992006502764     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.6738634743552       -8.79462636729227       -8.73955191364387     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.74207010082769        15.4850739749132       -5.07237535021677     
**************************************************
     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
--------------------------------------------------
  4.432070782815695E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04841269064172      -0.114118839705843      -4.509826188433675E-002
  5.065065837516976E-002   7.95885147683203      -8.706732817692620E-002
 -4.174412988280570E-002 -4.546654721435558E-002   8.03488936428489     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77337856351435        1.10954365814374        3.50764388625878     
   2.68510937506791        1.03108290945318        3.71419608042030     
   6.50452121166003        5.19829657366098        3.49976090113160     
   6.74637604459712       0.777430957668469        7.65851245690844     
   2.28155410365399        4.95165611289742        3.39171274018548     
   2.75027165436355        1.17697415209462        7.73785728799912     
   6.69624277603583        4.84310418467006        7.36128616000048     
   2.71280736655405        5.31448412643154        7.40751385194387     
  0.614917327488885        2.98820362694440        5.55830996336267     
   4.70557732185377        2.99726194681492        5.54582171573629     
  0.647872647192014        7.07663196662446        5.39541525446857     
   4.80648697232987        6.97787006519730        5.51554006168865     
  0.639508598458010        3.00999777202543        1.58744412363675     
   4.64360252538617        3.08097859713635        1.56274380684661     
  0.782216128420073        7.10999717853560        1.37344061864668     
   4.58346363145493        7.01524547152348        1.46932166598218     
  0.306723307660471        3.41388724969354        3.52443388716051     
  0.673262963260469        1.08173158796302        5.03974585767585     
   6.49540520471894        2.60445155486391        6.16388350176840     
   5.49530248794560        3.08603853115975        3.41420991313083     
   4.26070066850646       0.998585748106657        5.66276710677115     
   2.76107240370461        3.51369275800339        5.24577976276774     
  0.650429768167968        6.93520280777021        3.55471278591044     
  0.499882061159345        5.01038582025494        5.83788375919667     
   6.74070367734107        7.13065799675444        5.74206717460593     
   5.00669680914673        7.25555121046869        3.48551048738394     
   5.24305290988519        5.07327082808273        5.51586554355695     
   3.02704772919060        6.67212306723234        5.14545301090132     
  0.845863438152225        2.41586323600974        7.25338087529690     
  0.288131780186062       0.953577099100491        1.95123878612401     
   6.70315721334239        3.16004093253401       0.956662650901463     
   4.12826673034984        3.29754347740372        7.66636539661112     
   5.00358137313235       0.959630451100611        1.55223133807445     
   2.59282603541139        2.82508771499181        2.13056154764817     
   1.25490112319237        7.24221140679864        7.35886724865578     
   1.12641439142552        5.28417297263037        1.12837743361068     
   6.58907454568274        6.93293087894410        1.34824504927543     
   4.34315109322453        6.95301327593457        7.54647088588900     
   4.37678520458127        5.01716508941345        1.74647008288172     
   2.80800490154179        7.54855372190255        1.72530480448479     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.014428725604     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.09093069046910      -0.591187254484784      -1.540787861032176E-002
  0.306792594885482      -0.530732914252141      -8.000225128777586E-002
  0.133507417005309      -0.143522438412144      -0.965549468537903     
 -0.273036573608642        1.17882594512089       0.775430313565122     
   1.06727385583292       0.344895973163362       0.492358575078235     
  0.749345804383618      -0.137634226870894      -8.790491013594788E-002
  6.196504534317712E-002 -0.449780234694831        1.00307138145740     
 -0.204570900835036       -1.60709392107046       -1.00004432287692     
 -5.083688452263247E-002  0.612763626553008       -1.78356244074026     
 -0.486232521176481       0.325556853442439       0.414140361709588     
   1.39463134597478      -0.111290554703095        1.34423319030817     
 -0.540205212183429       0.726214311936963      -0.804434228326485     
 -0.562631254437891       0.282905211713028       -1.07039947708005     
   1.15476200979943       3.144306673958167E-002 -0.192641804622481     
 -0.648966926901057       0.383551110596867       0.933659508158559     
   2.40708565114464       0.615695555239993        1.43851712312075     
 -0.247951768991602       0.533073945649142        1.71190946211679     
  0.597424432748963       0.205971285109432       0.251334362003729     
 -0.418885437702024       0.480491692618188       -1.05424562883436     
  -1.47268398496656      -0.291934522572017       0.206243299275746     
 -6.305813407143572E-002  0.912476589241224       0.222992550051489     
   1.02834004588907      -0.853106036535317      -0.327511243382026     
 -0.449264077602475       -1.51051747017674      -0.291181732066551     
 -0.206370756591055       0.177569284284686      -5.604251245247179E-003
 -0.789186004564577       0.548796392051355       0.394581169843687     
  0.215365076341368      -0.433050673938585      -0.402552920549631     
 -0.263954934044637       -1.18173472076931      -3.412882132925465E-002
  -1.38380028375040      -0.375961813384308       3.197794328296161E-002
  0.331627475362878       0.147385263652712        2.24028094315915     
  0.923450534832216       0.368669382177937       -1.71421754533999     
  0.456052664014957       0.223080386175556      -7.229299601966271E-002
 -0.120594365944170      -0.650979923038489       0.647880674720456     
 -0.613960157812896        1.49495210479574       -1.03103962070487     
  0.586723814972918      -0.461680256500294      -0.537471907242548     
  -1.29440090821160        1.08453465893980      -0.435621455918097     
 -0.427677939820099      -0.810779472289293       0.262421344773361     
  0.835579131941662       -1.65853359661625      -0.876707268698012     
  0.598522345210307       0.230844533728686       0.492825137240119     
 -0.194447981787394        1.27021907585263       0.272446767586430     
  -1.07634242142224      -0.390928949205787      -0.360498740628819     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.79053183015420       -12.4199434815651       -11.8891878710344     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.26682177337476        17.8900641342603       -9.54441869804482     
**************************************************
     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
--------------------------------------------------
  4.432070782815695E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05181306304207      -0.111554197588136      -4.281289920700253E-002
  5.066699872982444E-002   7.95940521606606      -8.955733000167811E-002
 -4.177558113728148E-002 -4.550080304747376E-002   8.04094308610870     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76739937703069        1.10546649802800        3.48931936238522     
   2.69793081919567        1.04167868688192        3.70790778301574     
   6.52068106888720        5.20345904809802        3.51153656360415     
   6.75149422055475       0.784654489772173        7.68576241511259     
   2.29387952386816        4.93289440254520        3.39603886172240     
   2.74351268880549        1.17764822601274        7.74374564748597     
   6.70787358306261        4.86948625732261        7.37167996260174     
   2.72533812142196        5.30631513275402        7.40805710946503     
  0.627774180091816        2.99529069260070        5.54383242471998     
   4.69374722781251        3.02388236592192        5.54515237048975     
  0.635432248184511        7.08305010043955        5.41560418131626     
   4.82318638012543        6.97879440553418        5.52578411362242     
  0.646601668403316        2.99170182714186        1.59303464676512     
   4.64636149394460        3.08019418433803        1.55425190898758     
  0.807218853888932        7.11215926578230        1.41142665248250     
   4.58264248539868        7.02525245959261        1.48113622915339     
  0.344052641526657        3.39752416498760        3.56028331323451     
  0.686932810952009        1.06379377296249        5.08443060414662     
   6.50204600869014        2.57250387076605        6.15383862799119     
   5.47122808444754        3.07340896061266        3.46222726905145     
   4.27383770342272        1.01156054362879        5.63296668543238     
   2.79159023119772        3.51633438767040        5.25308983456458     
  0.672443181005613        6.91401435655784        3.54997388355913     
  0.548578722713061        5.03670645332318        5.88016072681113     
   6.72646232895867        7.15769891117166        5.78902054763153     
   5.00322286210051        7.26434245907158        3.49259236238253     
   5.23919255854065        5.06606908979264        5.49502313391640     
   2.96484465583287        6.69957690130309        5.15792591680821     
  0.798941697432912        2.46048570626377        7.26246188612305     
  0.290806881606635       0.985249000886310        1.96836199435667     
   6.72633141483806        3.15192480394825       0.999723579369611     
   4.13244131937940        3.25460875757968        7.66865200676509     
   5.00890485144487       0.979177282489293        1.50112080560945     
   2.63120004816351        2.84441697618044        2.08548147958118     
   1.27268551607668        7.24138784139412        7.35634669326931     
   1.10780152567045        5.26887989209803        1.14988605502622     
   6.62777215721624        6.90968640825493        1.34514020258553     
   4.29079804051615        7.03102750259422        7.54284785862525     
   4.38731209195424        5.02275925168935        1.79845959738758     
   2.80150432006798        7.55287781722769        1.72157227111247     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.338971004719     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.12086445763527      -0.402749122083919       0.485648212047765     
  0.230799563996655      -0.683783828254575       0.307611451389880     
  3.074124169717116E-002 -0.327943479646157       -1.18835576421137     
 -0.250642222586085        1.36114169442563       0.563344124528984     
   1.08115346414328       0.728463630107319       0.563608329899564     
  0.648975379326418      -0.170192710677631      -0.361099784707070     
  0.335567170835996      -0.830919584315733       0.968501516146486     
 -0.485770795316865       -1.25768340082892      -0.967747368876911     
 -0.208744253027066       0.420844473840298       -1.18069882993242     
  9.892734039247941E-002 -0.272251434276545       0.454095638549224     
   1.80512133350351      -0.132571465531857        1.05432103795658     
  -1.62595924732507       0.969790214583533      -0.892069461133925     
 -0.442522488989072       0.623564386198093       -1.04397936468743     
   1.32212203102049       8.362622681917310E-002  3.380978677752390E-003
 -0.875697051020788       0.301344620817608       0.665212659735546     
   2.43757812534224       0.616773214290835        1.17088879028330     
 -0.294811897386861       0.522418056263544        1.41794505343184     
  0.538997247688646       0.260394952536096      -9.811840860972740E-002
 -0.585171331683833       0.905446074756885       -1.01476998576145     
  -1.29551827233527      -0.200955368768508      -0.263571285239492     
 -0.226401918714064       0.808877045093221       0.222274925508869     
  0.673666919614674      -0.790706261037524      -0.302363270064230     
 -0.689359988962548       -1.39453373880998      -1.638108787845487E-002
 -0.539017692709686       5.062473520025231E-002 -0.133965921910076     
 -0.676953423432976       0.175397770950280       0.262009876275884     
  0.288167418827701      -0.429408330201974      -0.600011780673543     
 -0.131510901988661      -0.853629789618749       0.309255949121936     
 -0.223405872058694      -0.424517463212164       4.805611541111324E-002
  0.666572413010632       6.465476173287919E-002   2.20928907032025     
   1.11295095710015      -2.207027709511328E-002  -1.76303989706642     
  0.216165677027796       0.430679006779800      -0.135413705430563     
 -2.017964751667773E-002 -0.238096889065861       0.778758973953949     
 -0.546658820486144        1.20581664778277      -0.654966163233176     
  0.201360582492858      -0.637209773356541      -0.394418288066359     
  -1.41237674009931        1.04789850074455      -0.149465014650334     
 -0.255263199218202      -0.654848466446921       0.122264656199919     
  0.503144191193108       -1.47438238446486      -0.817022584698013     
  0.739778940907965      -0.267430972835254       0.659446063573737     
 -0.100881828438586        1.20662973645937      -4.870778415048260E-002
 -0.955950732692444      -0.321342920066680      -0.243175403405777     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.63395021220455       -19.0536899614737       -17.1222230170153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2603694034254        19.5467261931948       -13.3487187085136     
**************************************************
     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
--------------------------------------------------
  4.432070782815695E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98309551745730       7.788473236796324E-002  9.525115838802968E-002
  4.973278008055217E-002   7.84423555657425      -4.928881767849267E-002
 -4.206400426969081E-002 -4.581494551532736E-002   8.09645862725028     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.67322654661494        1.28148306024034        3.89580386034679     
   2.69570174095006        1.25672918301341        3.87362845406898     
   6.66447702537614        5.03003400289571        3.60961707915431     
   6.81978933256681        1.43290695132459        7.74858566452817     
   2.89521106462578        5.30921548246692        3.75381567264252     
   2.68505439352973       0.984425147106698        7.80368021793330     
   6.72801673469311        5.26998204393406        7.90062943805149     
   2.64436503247722        5.05789500331045        7.47101934565698     
  0.750635744725232        3.19885761815061        5.55844798225590     
   4.84206325015191        3.02978940105071        5.74223746505808     
  0.815551292387131        7.06290473335595        5.67143212788486     
   4.78824610507209        7.12399947793711        5.82275983692889     
  0.849839862543719        3.22495838725360        1.77851000306067     
   4.75193178266455        3.12445614011846        1.74951792279617     
  0.769015161450241        7.15843039721333        1.63577674475778     
   4.78767817747995        7.19383506014277        1.75489493211380     
  0.867471558855897        3.66330673088419        3.83300075302655     
  0.922884210177262        1.14822844378345        5.28321835443417     
   6.86664657455995        2.84805172884172        5.71991992370201     
   4.70695163346127        2.68578693744205        3.73125555966895     
   4.51757403527450        1.16618407727205        6.43513549983959     
   2.61263762866010        3.33408095790147        5.61735103787374     
  0.536290108139815        6.67064933132599        3.62792363599784     
  0.583936927636035        5.16826284326456        6.14814164847151     
   6.76716640756354        7.27052234665559        6.07238108186959     
   4.77039719987395        7.41890785823863        3.89240982194753     
   4.91055458824983        5.07131557478025        5.41622518498510     
   2.69820872052509        6.87154117225108        5.52432136975883     
  0.785162830657135        2.86501694554934        7.61700375575817     
  0.638124725578496        1.26608154500514        2.11811617897847     
   6.71553910264991        3.22907823696851        1.92129995466421     
   4.82224318487286        3.61323882198385        7.97100884499585     
   4.86946192629277        1.13886366744043        1.00248829933590     
   2.84342214313689        2.83784740130123        1.85933231122800     
  0.835010821345849        7.43852208078483        7.70752855373494     
   1.05242122496893        5.15123208098797        1.46231029550108     
   6.63963795505336        7.07533216336520        1.59820115516077     
   4.66159920745075        6.51429651007582        7.65447945692008     
   4.60557070399858        5.31351085975093        2.13987266285519     
   2.79815531967990        7.29670971711277        1.63581308531186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.178847610048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.880085897916635       -1.47157855620286      -0.912382725458164     
  0.540493076991518       4.577353691045597E-002  -1.44077821357522     
  0.202665269196055        1.51764637975716       0.694257548145140     
 -0.424159401295680       -1.10840162494944       0.700810015504708     
 -0.619621415251203      -0.772849340820660      -0.884252879826881     
  0.371937508927733        1.21401463948660        1.34536481869529     
 -0.758856323209142       0.370109278238905      -0.575539147065525     
  0.852332144875286      -0.458941388099579        1.15448259886851     
  0.344125520780793      -0.435862419066523        2.95554110838766     
  -1.40848893972689        1.44967566488579        1.19140353334282     
  -2.28799237086076      -0.199921698189598      -0.258948308865168     
  0.267656151991680       -1.22200104752086       0.236920976355245     
  0.381071465158512      -0.728354662118532      -0.546577861841546     
 -0.534600792215927      -7.289922581732279E-002 -0.418036928329221     
  1.845476342847783E-002 -0.482220073300128       0.854746383315204     
  -1.27090506859453       0.394501861574634       -1.40417507969471     
 -0.712488119878663       0.145445959374343       -1.79118413269073     
 -0.374954684338529      -0.286334132548276       0.252347667669928     
 -0.360887974581620       0.342581443859704      -0.392758753262212     
  0.539630005791717      -5.785685227681575E-002 -0.701261026492145     
  0.392962533519110       0.270011909460150       -1.52412912765496     
   1.03667366370670       0.290962448182395       0.250982578909150     
 -7.622468844813070E-002  0.261127708008280      -0.638945389690919     
 -4.903003731310752E-002 -7.287420968913240E-003  3.476205872816704E-002
   1.25038865877309       0.682358732231835      -0.343169341115637     
  0.372157102084100       0.899895715673253      -0.134057121177668     
  0.209108717331553      -0.103143141262523      -0.797872464531198     
 -7.296914371662189E-002  0.158413285622024       0.646302981933030     
 -6.165970404600241E-002 -8.299436931270442E-002  0.193477473515888     
 -0.288873942063344       0.550953093109796       0.204081643428177     
  0.475132897811961       0.660045029102315       2.646562945145436E-002
  0.152052377746090      -1.288948036029742E-002 -0.347655053929822     
  0.144319418973740      -3.746390054139452E-002   1.11687878939167     
 -0.583759800429246       0.300009834918314      -0.408115001792972     
 -4.941757182116449E-002 -9.901142336435792E-002   1.19348840437493     
 -0.430547563621052      -0.883963114143305      -0.928155129994175     
   1.56803587670186      -0.679058481871582       9.666212249561003E-002
 -0.718046732930536       0.281495645309650      -8.400795187728807E-002
  0.583302190455737      -0.986672989920705       0.709291081338325     
  0.497855438378827       0.354540442147107       0.672994568711970     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.4962496359644       -7.71895179522562       -7.95769470341908     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.7223838769452        26.9322257092320       -4.27463233473446     
**************************************************
     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
--------------------------------------------------
  4.353522554837546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98316310156176       7.436510199259866E-002  9.552914598878824E-002
  4.967126100347902E-002   7.84730777967581      -3.360999289355272E-002
 -4.208157160289943E-002 -4.583407936688592E-002   8.09983997881142     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.68839620507532        1.26009725692434        3.90812689187282     
   2.69843398683693        1.27129427793080        3.88161722632932     
   6.67804671644728        5.04086820289021        3.63072702157860     
   6.81310908945737        1.42903243912811        7.74967126823146     
   2.90279904404756        5.32407492570123        3.77642250064358     
   2.69093270155135       0.972757938323207        7.81046674675995     
   6.70943871272568        5.26796832261706        7.91677835082158     
   2.64063619798493        5.06132921220030        7.49902673243202     
  0.788206287130919        3.18870413996672        5.57963601780452     
   4.82149491575070        3.04720549199210        5.75159259911078     
  0.799272033571795        7.06612334633494        5.69334016025487     
   4.78670072099361        7.13319427446325        5.84794011807542     
  0.870117064838857        3.22128810551292        1.78312990298614     
   4.77711087527980        3.12734470424033        1.77234984839314     
  0.756064667515629        7.16496653806558        1.64339952818704     
   4.80906590614900        7.21916540934819        1.73188619690653     
  0.858851901093480        3.71664420935361        3.82391783809566     
  0.853963127690296        1.11758307757791        5.32427375445776     
   6.87190924183509        2.86043270960967        5.74099727347469     
   4.67597717592388        2.64187730473264        3.71747191423604     
   4.50692172589716        1.20481712203640        6.47072098361295     
   2.63226333186399        3.35921336687875        5.59307728084537     
  0.600636031638848        6.64608969636655        3.64079390834309     
  0.590642275448003        5.18299540883938        6.22750235591007     
   6.77314817893031        7.29473358354328        6.08506481406715     
   4.75528084816451        7.36669649642073        3.90839130177281     
   4.91355127052850        5.06858390644463        5.39439572444986     
   2.71449252569890        6.91273726899766        5.54431214617076     
  0.777684699064743        2.88819510689328        7.68711070554579     
  0.631228996129877        1.21151169362179        2.12030737106307     
   6.70480540659550        3.23272949047226        1.92513387752911     
   4.84408470433254        3.57283785160149        7.97259013339989     
   4.84553119241933        1.12504343355726       0.977550855744471     
   2.87080958378158        2.81858323890373        1.82762385171282     
  0.829617798038295        7.42672161374587        7.74624917493956     
   1.02021529668370        5.15119449261557        1.46935327554762     
   6.61715787235956        7.08472464051479        1.61170116795035     
   4.65683985977284        6.55844747650534        7.64563634436703     
   4.66750832577754        5.35521850550858        2.21599289508243     
   2.82843865224754        7.28726640960329        1.65874535929367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.301943924082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.781431525170587       -1.20025792261981      -0.722068208704208     
  0.237355689589858      -0.300102048704942       -1.38039180947729     
  0.316898097395107        1.31783022425150       0.562794493866027     
 -0.261498625957471      -0.783540984168948       0.679000987968098     
 -0.603487201592618      -0.548608702514880       -1.00121924095391     
  0.137815744484689        1.29928328372939        1.56150186969339     
 -0.346819154282872       0.105582414680464      -0.484144945688243     
  0.502584774916954      -0.449343788418872        1.19325430490556     
 -0.578090120233968      -7.008052062746764E-002   2.26444681750850     
  -1.06646076697291        1.37707865278435        1.09839124409313     
  -1.89883580607375      -0.394437943140774      -0.101601267285498     
  0.281280631017157      -0.925441657623809      -0.366913076198196     
  9.626607594939579E-002 -0.630354128477246      -0.605276940213617     
 -0.909051880040341      -0.288516866152794      -0.619205130512326     
  0.487935702178020      -0.852722355072083        1.08606140405944     
  -2.06571297291071      -3.135127883996935E-002 -0.842415926552404     
 -0.593031690486949      -0.309049621361093       -1.22598803932467     
  0.146084185044252      -0.739868875968618      -9.119251379819759E-002
 -0.770969623531995       0.317838497185688      -0.528165962695227     
  0.823560565521266      -1.224017292515683E-002 -9.655414223800819E-002
  0.628050086526465       0.558086552930194       -1.98809282949705     
   1.42326554465279       0.129868358513901       0.410832544081892     
 -0.255836540483227       0.475832061567706      -0.434615750679399     
  2.725048185260932E-002  0.759815089416556      -9.021857420496604E-002
  0.709427463576496       0.535178613385307      -0.445664379576101     
  0.535262799688467        1.34632438717906      -4.634445860614842E-002
  0.226212087169274      -0.749710411503364      -0.444441453358735     
 -0.142953347416293       6.315648951328882E-002  0.754076652172713     
  9.378650969511682E-002 -0.253481561056822      -0.138205409427759     
 -0.304210998227405       0.110196894196091       0.275650677623837     
  0.299060484921045       0.489454752733876       0.174320111951357     
  0.144391302993100       0.455358376817252      -0.447175149115847     
  0.392408918334570       0.193135919254893        1.17597937062593     
 -0.285583755185558       0.352813837306488      -0.270734457926821     
 -6.848168631170908E-002 -1.981755849027332E-002   1.01385219365855     
 -0.356684431456453       0.320223563472384       -1.08911254146612     
   2.11022308983379      -0.553660052931533       7.794479085160409E-002
 -0.695147492506101      -6.232078099544112E-002  0.426843342397100     
  0.383564393083555       -1.39663346720819       0.162345774554655     
  0.427912343880494       0.347532962786882       0.524222598931054     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.93696737524372       -6.81436884467427       -15.1702192150912     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.7143481630906        25.0842985599214       -3.24125001484901     
**************************************************
     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
--------------------------------------------------
  4.353522554837546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98242741016606       6.800575623981554E-002  9.481626174070613E-002
  4.960615592584076E-002   7.85011496682012      -1.756016459702759E-002
 -4.209629280328730E-002 -4.585011328960457E-002   8.10267350814256     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.70408044378719        1.23484866772679        3.91807992739919     
   2.70063973226010        1.28322782345790        3.88616381986266     
   6.69299036917378        5.05017899820538        3.65263089448964     
   6.80505068434734        1.42198150980396        7.75102158142067     
   2.90895953163027        5.33599858867217        3.79805542174775     
   2.69822683234152       0.963568467064889        7.81857036422642     
   6.68997450830523        5.26233725565131        7.93007046569366     
   2.63883120591974        5.06089793362494        7.52842547370927     
  0.823320924770210        3.17853009901234        5.61273007947381     
   4.79543242195402        3.06790587949935        5.76511035555406     
  0.775386594795755        7.06851259623785        5.71553683470937     
   4.78615171962008        7.13757599090581        5.86991376313892     
  0.890394239592564        3.21320363874379        1.78668420559359     
   4.79997465067928        3.12795173524281        1.79138820100890     
  0.745632817262590        7.16730738245879        1.65501482695163     
   4.82059251998213        7.24380174056042        1.70578580064491     
  0.845886583984470        3.76131130819390        3.79442752353070     
  0.785282957021886        1.08878735763594        5.36720123058828     
   6.86563225971690        2.87678635733750        5.75594926165075     
   4.65691008868436        2.59887384072327        3.70362815689979     
   4.50278066383128        1.23859282690478        6.47458976371077     
   2.66928144369114        3.38556136776922        5.57298345015015     
  0.660003267001619        6.62628046058871        3.65695895976468     
  0.595168433928843        5.19714549216815        6.29953847432441     
   6.77997077279796        7.32660823117213        6.08983982871377     
   4.74823191512838        7.32933399614249        3.92680779315106     
   4.91932683281600        5.05877273509761        5.36524612329300     
   2.73582537345813        6.95513153643865        5.57451886173960     
  0.768097332883883        2.90647486766329        7.75350987806580     
  0.617595276143125        1.16189898324611        2.12682474156198     
   6.69896647455680        3.24083746144976        1.92970915044025     
   4.87394962606012        3.53329271706245        7.96754201107183     
   4.82594706968848        1.10565273173115       0.970656111027020     
   2.88437804190514        2.80279081753008        1.79382164677563     
  0.821716140332632        7.41448226839265        7.78450972491176     
  0.984635157221933        5.15106090539865        1.46093385236006     
   6.62212140954420        7.08612220389862        1.62711336394325     
   4.63817181981991        6.60075810669600        7.63911219423512     
   4.73422194813725        5.37505900839943        2.29063031998252     
   2.86578129351336        7.28558906124501        1.68764009818294     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.362652777505     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.560328450429739       -1.02732513801449      -0.623165873281500     
  0.127623330726630      -0.697820284751103       -1.40097914245277     
  0.382732275418767        1.23110110260799       0.378536331722142     
 -0.191480808762114      -0.642100007691092       0.697531777493421     
 -0.481056920975010      -0.210527376034039       -1.14938472778786     
 -3.555303820806368E-002   1.15049636101049        1.64480002794516     
 -3.850139191745427E-002 -2.307911076434480E-003 -0.263545737538807     
  0.246100116754838      -0.229351335663052        1.30558527143385     
  -1.23460216235921       0.296686046884425        1.30634495699133     
 -0.607672060498360        1.21535232059589       0.950878831109187     
  -1.25664749055875      -0.597175870032955       7.869298776120709E-002
  0.267541824002889      -0.622861788193739       -1.06001748434015     
 -0.213415108959765      -0.342929195429396      -0.609730522042614     
  -1.23477896853266      -0.341364796504890      -0.791522945338720     
  0.727743950836995       -1.26511685978313        1.09117716820840     
  -2.10584838952956      -0.821980454834904      -6.505820534286706E-002
 -0.301209495639127      -0.904040654138604      -0.176936764007855     
  0.552828177549921      -0.209787655762283      -0.357260037031751     
 -0.689288404755095       0.350985594038929      -0.555803247050963     
  0.972901052178719       5.339161517871954E-002  0.393143677389756     
  0.694565420587572       0.947748608807681       -2.14074720089789     
   1.07967942639618      -4.170757602268770E-002  0.538563712226718     
 -0.395109421253133       0.623361886120366      -0.237480590334140     
  0.101244171069057       0.616663712479750      -0.376158597974392     
  0.247498067963266       0.314586544527415      -0.468134156488973     
  0.628365886049730        1.68591420522509       7.705219353933476E-002
  0.162802188224078       -1.30935232022153      -8.434683854178312E-003
 -0.460488071936101      -8.055090682655454E-002  0.754640478704886     
  0.248631306707154      -0.401123758695796      -0.500620782343453     
 -0.201509568899098       0.754163128348335       0.395487017917947     
  0.268109630966033       0.283953636627476       0.260617400093818     
  8.749449561001522E-002  0.803698718247563      -0.506891090088342     
  0.631656207840561       0.633431425478030       0.953346531839132     
  2.152400937557315E-003  0.363238008945546      -0.123527037212024     
  3.464114505765314E-002  0.162757015384484       0.800113908506878     
 -0.187978141736905       0.339444995083613       -1.10743834259755     
   2.15986838471035      -0.397636612407754      -1.356624295389633E-002
 -0.596298653846345      -0.479728250776957       0.958574415361176     
  2.995504594707989E-002  -1.49463120474059      -0.417631052934862     
  7.593467257209567E-003  0.295924358673528       0.360255097088511     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.98998694039969       -2.86781592755542       -18.1153109560373     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.5629604897601        24.3609958841433       -2.01878782465584     
**************************************************
     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
--------------------------------------------------
  4.353522554837546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98135125109580       5.953362894797428E-002  9.306646626955498E-002
  4.953323343824889E-002   7.85192976059463      -1.208423626566757E-003
 -4.210634482743196E-002 -4.586106167522448E-002   8.10460831675323     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72082287810418        1.20682242620414        3.92521609958831     
   2.70254613757504        1.29399537653252        3.88729121179711     
   6.70775556662839        5.05891129222624        3.67382060714182     
   6.79659765441690        1.41122389722056        7.75257483325947     
   2.91345509346719        5.34641893887418        3.81755325680010     
   2.70533729279808       0.956638683685562        7.82675300425757     
   6.67088539814768        5.25417943384244        7.94152973866939     
   2.63722415685457        5.05849963742698        7.56133775062755     
  0.850475045839371        3.16802861398789        5.65211233117926     
   4.76730389564823        3.09216609638906        5.78403125139493     
  0.745879881993771        7.06740017555827        5.73779565174447     
   4.78520417889535        7.13753431641237        5.88465521369752     
  0.908690438427583        3.20218748080581        1.78630565801354     
   4.81720300384585        3.12625127511435        1.80554656948897     
  0.738470849405529        7.16342045824812        1.67176751984357     
   4.82182394568488        7.26331153610821        1.68148071805199     
  0.833824643654707        3.79073975456098        3.76142031082514     
  0.727626977899745        1.06779002888326        5.40408470769423     
   6.84728991681557        2.89603531032260        5.75965745703176     
   4.65227847910281        2.55929205514851        3.68878541200669     
   4.50728679014769        1.27573354609069        6.44670684003587     
   2.72060919191707        3.41216613211681        5.56054012134433     
  0.711180956991655        6.61425286642178        3.67684752169551     
  0.601298812318841        5.21249226531394        6.36353727107392     
   6.78425995881165        7.36248726107647        6.08477134482254     
   4.75101348791129        7.31355597682898        3.95287005855442     
   4.92773717175509        5.03759103525820        5.33598931676077     
   2.75560762159749        6.99428059965772        5.61412837613770     
  0.759681762693725        2.92036114659320        7.81548322591872     
  0.598273494808463        1.12765778062867        2.14033376668151     
   6.70076375467223        3.25255080422016        1.93511003248720     
   4.90533683095066        3.50257481952383        7.96019372350076     
   4.81320278135670        1.09045760572200       0.973945285243058     
   2.89339726405602        2.79055750007988        1.75816055431986     
  0.810064986620100        7.40377296669526        7.82782210754758     
  0.945739812234505        5.15473950196315        1.43637269627917     
   6.65356084273613        7.08186664462410        1.64250709203014     
   4.60519308725650        6.62888803511938        7.64305220241452     
   4.80179456572475        5.37186069245216        2.35774788671118     
   2.90184650687927        7.28526079585969        1.71711629688647     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.373991587141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.252464542792033      -0.863533237272179      -0.571474170362094     
  0.186604401641349       -1.03474209559112       -1.41309633974426     
  0.441612805581292        1.14137749099717       0.167809750791256     
 -0.180920444538031      -0.560848225868853       0.704641564916099     
 -0.310991615313314       0.139679655478570       -1.24527399623600     
 -8.969102095240912E-002  0.900557463931438        1.57412617450378     
  0.230303218926638      -5.413727416224223E-002  3.929372657194140E-002
  5.738652122883132E-002  6.888065635461535E-002   1.42041541528337     
  -1.59129544622519       0.593951516186444       0.615753463328455     
 -2.497235146855603E-002   1.00674100455904       0.679755604935970     
 -0.509133548000498      -0.691184451046908       0.201675013391861     
  0.222499066439951      -0.383388998147431       -1.47562869636348     
 -0.580779812423437       0.155110322355889      -0.531425880843406     
  -1.35090104448130      -0.310968958411741      -0.844859334279135     
  0.840761876426406       -1.53597718902402        1.09607397875838     
  -1.30403858251389       -1.76051265656327       0.753136847749450     
  0.140937330223183       -1.47203947285191       0.345741188580522     
  0.925310127000574       0.653140851657456      -0.488293618479508     
 -0.264844786193455       0.373289021180752      -0.442903722065483     
  0.963628960948516       0.109885377765652       0.718085109565441     
  0.551189467610478        1.01722260462410       -1.92687972000744     
  0.165350430223226      -0.219503477094364       0.654347724938776     
 -0.455450599738545       0.668173859071342      -0.524354500164830     
  0.119766924228375       9.439954060302755E-002 -0.743177682533364     
 -0.487448715970667       3.458003966406138E-002 -0.363958533996622     
  0.641219665731461        1.79651648152513       0.122344828659679     
  4.583098867196613E-002  -1.45994694259691       0.430466524014810     
 -0.504996316949124      -0.216595074713658       0.664874752364160     
  0.375172771452003      -0.551924442846880      -0.617404947522327     
 -3.613809269187569E-002   1.07696605004295       0.461969376524872     
  0.104649584305227       8.915386606885574E-002  0.255127429444567     
  9.388607343828580E-003   1.00319213358522      -0.541195211266824     
  0.800629143287813        1.16161926270630       0.531739997781233     
  0.357648880229299       0.339230288166807       6.698437686159020E-004
  0.195077404544929       0.402142678746115       0.922232555741466     
 -1.425589454778844E-003  0.362752614464189       -1.04812843052891     
   1.48859851273559      -0.236357259678895      -0.101016435844671     
 -0.420127519852950      -0.763742610518650        1.20236211214436     
 -0.450981390681667       -1.31642689021836      -0.935030170243220     
 -0.558823984762152       0.227992851388967       0.252247587427925     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.95470760521805        1.69402313358781       -18.0140783781557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.5606978113679        22.0426413115655       -1.46390489243649     
**************************************************
     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
--------------------------------------------------
  4.353522554837546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97976012254739       5.067562150889371E-002  9.114350841733665E-002
  4.947352832031110E-002   7.85435956752610       1.333349090781089E-002
 -4.211495938002328E-002 -4.587044440672044E-002   8.10626644155274     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.73807941690543        1.17814673458017        3.92974889796959     
   2.70399135788370        1.30333783144824        3.88565805385329     
   6.72257118827737        5.06937600534411        3.69584073720389     
   6.78638752951539        1.39996857598771        7.75453857653268     
   2.91713232804968        5.35742116548538        3.83514292356058     
   2.71206358845715       0.952050017575315        7.83583608890349     
   6.65110826789509        5.24544513369074        7.95196362272088     
   2.63526931007019        5.05587578549852        7.59531526639937     
  0.867208204043991        3.15992995678147        5.69344969465255     
   4.73729166583956        3.11976477871769        5.80406103437500     
  0.714658978655889        7.06396393247049        5.75735634885847     
   4.78447978287774        7.13669949010742        5.89175650624162     
  0.923202642303891        3.19037745263957        1.78295459378815     
   4.82768972877546        3.12286866284565        1.81343584392290     
  0.735841269049273        7.15247823309730        1.68993405525753     
   4.81824837526855        7.27702925450190        1.66024953531713     
  0.827537167501111        3.79572914093704        3.72499769393625     
  0.685365597338208        1.06109071370556        5.43345575728886     
   6.82235475090394        2.91581512139668        5.75637385040366     
   4.66000635861083        2.52052483751678        3.67713106113675     
   4.52029758569336        1.31803128553541        6.39066428261951     
   2.77617904642805        3.43352786249815        5.55597269945083     
  0.753306157061916        6.61635299178108        3.70021045947961     
  0.608911946674568        5.22865788638268        6.41054885393549     
   6.77710289288827        7.39812517697427        6.07140346454436     
   4.76027444248042        7.32191256565664        3.98398881290930     
   4.93698191502482        5.00802489916386        5.31084870749462     
   2.77058151921861        7.02981756643484        5.66194844431624     
  0.760614003996194        2.92517751862400        7.87061160431590     
  0.575348139115139        1.11544586962497        2.16178013995988     
   6.70413973083055        3.26619942919131        1.94020088822297     
   4.93433241013013        3.48721109041673        7.95224363955589     
   4.81220060782926        1.08407539662512       0.981877686280373     
   2.89607498871650        2.78567249851373        1.72330621512587     
  0.795627679247295        7.39743063951532        7.87538058648068     
  0.906674474340333        5.16326312625382        1.39680731952709     
   6.69862037285912        7.07264221219921        1.64970204689377     
   4.56362199981890        6.64521155057693        7.66383520668765     
   4.86283416513823        5.35093242438021        2.40589741135088     
   2.93397386864792        7.28926097288419        1.74589779839045     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.502554215760     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.142662703424944      -0.387387539789169      -0.313535104983831     
  0.331698072035561       -1.02276966152859       -1.07617560544998     
  0.485690319799624       0.767945702905687       0.204503534582722     
 -0.205121336902578      -0.252952063239492       0.407273459251019     
 -4.929496370929877E-002  0.142629438702200       -1.05866988907375     
  6.760009657692320E-002  0.831909248346423        1.07069829001058     
  0.435327481598538      -0.267455182216191       0.175539011355743     
 -6.698845248976563E-002  9.820680695276003E-002   1.26301789512588     
  -1.67307585771380       0.477683897795716       0.277903644362821     
  0.677835121868116       0.846163603897431       0.121919053874301     
  0.139360465312098      -0.529948000977542       0.346531671808074     
  9.643866317647186E-002 -0.213642824248343       -1.38297516144223     
 -0.843629435482599       0.620548734184509      -0.407449027450593     
  -1.13367636695942      -0.192834692114576      -0.769415452077537     
  0.858996979615058       -1.41100610140490       0.994130483716054     
 -0.226630831500249       -2.53864812516260        1.33810214953750     
  0.561193872919503       -1.64083594119408      -0.876946499899307     
   1.18692904055380       0.781998382577925      -0.469095947864929     
 -0.720778451442779       0.214077524667918      -0.215992706705632     
  0.827691778630006       0.132747450002486       0.285966990910988     
  0.109865245164432       0.322169600707032       -1.20202864640966     
  0.214531917207667      -0.238336402419347       0.739750918242069     
 -0.442346596505071       0.659418462141783      -0.636261398757683     
  6.168656698466043E-002 -8.881245002472890E-002 -0.987953361043975     
 -0.801884356039178      -0.292128687890875      -0.197940531737646     
  0.548746564040163        1.63544813803374      -0.152082106965417     
 -3.273451254448263E-002 -0.821906270996173       0.706797769799685     
 -0.684431830678029      -0.336029682739899       0.503385541116405     
  0.414002120701806      -0.645015594361405       0.613292168172502     
  0.171501169221220       0.766165553263637       0.412628794838885     
  0.325376135800504      -3.057566575434579E-002  0.168297610916005     
 -8.687360095296279E-002   1.07499685739383       3.750085852736189E-002
  0.793981517405077        1.48880280696771       0.225642518832733     
  2.321580268552375E-002  0.373507926573374       6.924289066357096E-002
  0.343578468135937       0.609493242162097       0.760143429512961     
  0.149521428964769       0.636735164644346      -0.907564064273979     
  0.638270820959705      -8.072348854831099E-002 -8.548410851498686E-002
 -0.145519928924766      -0.773847942506001        1.16086010667699     
 -0.972793925804014      -0.868467821242790       -1.36839934028168     
  -1.24227855273401       0.138738562807179       0.224917526271460     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.44697639493488        9.29412463112515       -20.6005081803976     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.79477906542501        13.5844195665101      -0.962629438049796     
**************************************************
     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
--------------------------------------------------
  4.353522554837546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97963490699161       4.146881153359443E-002  9.084601510995366E-002
  4.942009263986475E-002   7.85884233071074       2.917003053000024E-002
 -4.212794842995232E-002 -4.588459171925468E-002   8.10876656742503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75773208141990        1.14802525093764        3.93513195981329     
   2.70777461558067        1.31120456464317        3.88320275958960     
   6.73901698748863        5.08102468542849        3.72108939681597     
   6.77696942926586        1.38911219752093        7.75972610934375     
   2.92048461935295        5.36902010289776        3.85292165575723     
   2.71940307021466       0.948926128696642        7.84879655256299     
   6.63252333425466        5.23722200924047        7.96640326367126     
   2.63312508423857        5.05410128606005        7.63325256167220     
  0.873942014997274        3.15333372838210        5.73740405930568     
   4.71109586039790        3.15128767499338        5.82451359265502     
  0.683645151368763        7.06094961282656        5.77987692556229     
   4.78505339125255        7.13549616078295        5.89609124617051     
  0.934359698416079        3.18172505547421        1.77822847986905     
   4.83320445603603        3.11869792708791        1.81834679231037     
  0.738285429524594        7.13720471471300        1.71333557749572     
   4.81525608998485        7.28261688266488        1.64709559885405     
  0.833914601696586        3.77971397717951        3.68415569616024     
  0.657771623449796        1.07273096731054        5.45223431722595     
   6.79133223906086        2.93608493285647        5.75390506248005     
   4.67695056518314        2.48196622114829        3.66803021942226     
   4.53974058454546        1.35692206447134        6.32267238283318     
   2.83116311850005        3.44866404970932        5.56049141822173     
  0.781439236514751        6.63300952039665        3.72735919683980     
  0.615856395892741        5.24022026041149        6.44394571062210     
   6.75954429697614        7.43011088983553        6.05842743683048     
   4.77628763749996        7.35137238361446        4.01820341247113     
   4.94389110063825        4.97464951408786        5.29657780307175     
   2.77527101457866        7.06675752554987        5.71788296288618     
  0.766933526477934        2.92074272071186        7.92094603827835     
  0.552890846790077        1.11977916974905        2.18819225949674     
   6.71720227269926        3.28355699547751        1.94814311223365     
   4.95570749223481        3.48773349903956        7.95045927901298     
   4.82100265359517        1.09275159689744       0.993658326211078     
   2.89459955410491        2.78772482825193        1.69386207147377     
  0.788728915127406        7.40123959348527        7.92782086258780     
  0.872381795524671        5.18294190256540        1.34745758468895     
   6.74716613582099        7.06461288709159        1.65218639124755     
   4.51900189638042        6.64920825815081        7.70502865998916     
   4.90877709648178        5.32141884241028        2.43132419539127     
   2.95456089835664        7.29632458211295        1.77832763327838     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.673643536160     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.509761423142165       0.161445903153204      -0.172335293229636     
  0.425100737831089      -0.882226002707598      -0.811611577571193     
  0.572925055018566       0.250745905424470       0.183801267614761     
 -0.158109504373767       9.965467297716395E-002  0.175877465047397     
  0.141210651540225       4.439801034238385E-002 -0.884125822861858     
  0.208274744649049       0.863875339778724       0.606496696470829     
  0.577419951601575      -0.481559871907332       0.276973618878966     
 -0.143803616867272       7.575719533880021E-002   1.13751952817269     
  -1.53537566452347       0.556682589163645      -3.747121245355194E-002
   1.55313482359887       0.460430546461993      -0.260730797008376     
  0.651598189818066      -0.142222626846251       0.454409023971039     
 -0.170563755052648      -0.105944491554788      -0.855749177011248     
  -1.05434809867769       0.650270660674213      -0.184353334706538     
 -0.794469807976486      -0.106636722244170      -0.596051653244328     
  0.758836361108632      -0.937329862803477       0.809834710426236     
  0.594994630305537       -2.78655902888091        1.66498893771048     
  0.778963813912911       -1.45766203277675      -0.543863655797574     
   1.32344912107350       0.480443842072697      -0.340271479125907     
 -0.524362629930252       0.151986341919458      -5.284660126250428E-002
  0.628983030583797       0.239293238479839      -9.149105906418423E-002
 -0.314820959329159      -0.515875253601054      -0.388738284999563     
 -0.765070531089740      -0.151484293075183       0.701286560153437     
 -0.418256069338869       0.536610592060991      -0.806265384050594     
 -4.058370374695953E-002 -0.130350450405090       -1.14173121038174     
 -0.741240136060247      -0.619101247877060       6.360002185438639E-003
  0.409365953011327        1.23741445754885      -0.458083091964523     
 -8.969369681071641E-002  0.147760598412012       0.735693715319337     
 -0.784325408406431      -0.478016197467785       0.273824333207820     
  0.397621055034067      -0.743883655350070       0.279687609037800     
  0.414533055695507       0.114173568715252       0.219715613983312     
  0.318583832227629      -7.734756470801911E-002  5.237890353696711E-002
 -0.176172567784004        1.05236557688410       0.408702488885068     
  0.720079560603128        1.43704608207048       5.083921428640484E-002
 -6.149336575865341E-002  0.416210170013472       0.124783716805985     
  0.421843504489978       0.735531501693594       0.576576996568272     
  0.314459892956656       0.879576419318583      -0.582137461154867     
  5.990048415289053E-002  9.182165814516984E-003  3.029109591240469E-002
  0.187200499250472      -0.645622787595134       0.647424659302375     
  -1.35335915785936      -0.400094204229828       -1.51976817971925     
  -1.84106838515969       5.763972039454630E-002  0.292909461013339     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2274085884515        14.7595502270146       -18.5513315191316     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.64011144029944        9.88891607531331       0.222094463067903     
**************************************************
     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
--------------------------------------------------
  4.408233356875463E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98545497483338       9.466588098957125E-003  9.259012219640141E-002
  4.924543847278343E-002   7.87911520758591       8.780324519575618E-002
 -4.220973305728697E-002 -4.597366926454840E-002   8.12450843183085     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82428092673795        1.04742772712957        3.95536415804628     
   2.72477810340851        1.32998284297295        3.87304744469115     
   6.81702129224876        5.12994345208575        3.82005026982756     
   6.74864245417424        1.35648694188562        7.79473838832062     
   2.93418755895865        5.41740269750552        3.91779092137051     
   2.75093260847033       0.949504835518469        7.90770916527292     
   6.59378240788146        5.20704668559661        8.03017535290646     
   2.63034057759768        5.05387763074163        7.79252666902707     
  0.822100499569991        3.14466114407799        5.88651075703247     
   4.70331738212058        3.25472416379609        5.88493077647933     
  0.607056112898408        7.05049268061481        5.88147191783722     
   4.76410195113293        7.14004129987442        5.91700115788211     
  0.928525368131122        3.16955261961758        1.75350793324615     
   4.83527477064337        3.10572029600280        1.82960448714165     
  0.784058043101400        7.07286567431386        1.82687108288166     
   4.82760491378072        7.22247746567620        1.67032214404679     
  0.954386664797504        3.61415094215984        3.56635993735188     
  0.706588730687020        1.20957588505284        5.47884318112512     
   6.63346669165515        3.05875327128785        5.75026650684168     
   4.79001149627605        2.37909365244760        3.62618479092836     
   4.55278767957106        1.38686574439797        6.10540373758404     
   2.86686887113902        3.48860751604071        5.65683483342711     
  0.798213208652640        6.71450068471456        3.80007717431717     
  0.628609954951693        5.22593827205605        6.40912532521054     
   6.62046795858830        7.43548262336480        6.04971852477156     
   4.84869714809294        7.53553423897811        4.10736654674710     
   4.95422293937009        5.01197685184487        5.28460308153122     
   2.76094301637082        7.14443148708942        5.94910315348339     
  0.832640954821295        2.82700589079837        8.02538309875750     
  0.544918626152446        1.16514388959171        2.30426126963873     
   6.81442514344294        3.34496338470299        1.97675789474586     
   4.99696379789197        3.59026095018777        7.98663359144910     
   4.93582208484044        1.22950472074580        1.06275651334484     
   2.88087172730014        2.86398294392626        1.61916618498315     
  0.821618440691266        7.51603380102645        8.10007932554135     
  0.782496180632410        5.28306267408332        1.14783316935191     
   6.82092988541828        7.05186680565121        1.65423391558774     
   4.42917102496809        6.58061616954981        7.85787181381790     
   4.89823593460033        5.21781797699311        2.34706254536542     
   2.85838949108941        7.33998622198010        1.93682500050605     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.693307317677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.04977059751487        1.66103636088947      -0.256235222297511     
  0.298379434893253      -0.138704191502085      -0.111175852833971     
 -9.219033894552475E-002  -1.39855417274545      -0.498087815618214     
  0.265456880045529       0.408247979237195      -8.966170775082427E-002
  0.178889135889694      -0.624289068583707      -0.283579298437676     
  9.446888503314475E-002   1.00010727424464      -0.237472155964730     
  0.779263278497730      -0.371047269314273       0.311257057920235     
 -8.464378534068548E-002 -0.249132855095824       0.228481884861389     
 -0.786662832155273       0.958570166563107      -0.479769951380121     
   1.51180282269649       -1.01202241972035      -0.702695333586818     
   1.51747180297500        1.19590276304366       0.697137578792245     
  -1.28299411250605       4.504612831128289E-002  0.627563969972769     
  -1.08440730685795       0.213225549156674       0.376265237598130     
  0.425827773434694       0.213421269556359      -6.769075042820810E-002
  9.620679393608797E-002   1.54078781599090      -0.552203914364971     
  0.352754929639223      -0.775996552358791        1.63968661537636     
  0.503550835127818       0.479917500567452       0.964735001176044     
  0.437751261955885       -1.65926511498748       6.254206539893102E-002
   1.08529984544066      -0.134379230075440       0.246303978668726     
 -0.233268381947810        1.14478287758126      -0.968635622517840     
 -0.701317709684396      -0.520985860465394        1.29692266605623     
  -1.31817040435917       0.315728622080267       0.401718945732095     
 -0.487538492397491      -0.359319293622601      -0.476566615604507     
 -0.417012660146521       0.240133765833761      -0.804625062807314     
   1.81119944091246      -0.799044744507646       0.724664696425523     
 -0.381850767477920      -0.663966559710411       -1.38882461647403     
 -0.207163016625935        1.33740117743606       0.134494170512629     
 -0.839190974030976      -0.808242858647115      -0.694410047603555     
 -0.138966250870392      -0.569894498151612       -1.13836341276650     
  0.785604634002327       -1.31689863845511      -0.350034376074567     
 -0.419345695035505       0.172625138800164      -0.225016123947841     
 -0.634324689728967       0.102884714773086       0.760019861319445     
 -5.948326213634213E-002 -0.864347988320318       0.105044587998510     
  0.411688383984921       0.389285371409902       0.223720121770703     
  0.137691634273141       0.509872026194299      -0.393509802291791     
  0.708263389457509       5.742279567405096E-003  0.917629399386870     
 -0.568477521605731       2.141461389361238E-003  0.530816272470571     
  0.877512987091663       0.313401985116256      -0.529381058233039     
 -0.979530419429670       0.229399341124706      -0.274982771264510     
 -0.529857354973795      -0.220484970276968       0.254547483376420     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.0034934724423        2.93588070778479       -18.0833276059446     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.18953944972237        5.96071516218664       -1.74833326604559     
**************************************************
     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
--------------------------------------------------
  4.408233356875463E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98789177130341       2.343656131170879E-003  9.322690967744467E-002
  4.921147579706379E-002   7.88608416831780       0.102905044901258     
 -4.223369888595108E-002 -4.599977217970731E-002   8.12912136261804     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83790053442035        1.02759933293185        3.95974627240657     
   2.72978260956863        1.33351566736339        3.86860874955774     
   6.84221241140781        5.14171424792912        3.84528101274098     
   6.74228627287159        1.34948699759857        7.80545101300038     
   2.93885463645226        5.43072812189475        3.93218722440958     
   2.75812045011646       0.952426887682332        7.92282609779137     
   6.58831276130303        5.19864901272789        8.04969258012219     
   2.62932060426283        5.05303010405971        7.83809771307224     
  0.792348753945165        3.15132588755500        5.92243701472673     
   4.72506064104450        3.27101131677300        5.89449809591694     
  0.599615617485762        7.05667919988300        5.91265871490705     
   4.74659724688532        7.14766249051960        5.92981721759106     
  0.912815070639423        3.17175595455675        1.74804955745293     
   4.83700784930754        3.10326048907650        1.82906947374171     
  0.802871654311798        7.06485125690346        1.86130470328732     
   4.83614696900014        7.19633299471243        1.69248216558809     
   1.00534065491404        3.57373504714924        3.56393279789659     
  0.745214103919452        1.23764285900198        5.48222724117284     
   6.60595821049146        3.10354546022462        5.75470759984781     
   4.82484333803263        2.37999418124190        3.59713317092827     
   4.53879888101300        1.36280317137393        6.08274135419047     
   2.82311385760890        3.49914496768660        5.69878446694058     
  0.781731204894377        6.73002223488534        3.80863436495265     
  0.625418644508056        5.20285743311791        6.36623314066556     
   6.60090902644787        7.41293323399320        6.06897805882186     
   4.85922288123183        7.57442619977642        4.09650124537995     
   4.94951655033322        5.09078183329575        5.28559121166814     
   2.75274777834147        7.14015894809563        5.99607296313343     
  0.849488280474559        2.77717538174583        8.01327076942453     
  0.574064105755779        1.16598588433168        2.32479917847098     
   6.84146425858160        3.35924359451262        1.97448134256245     
   4.98380131177811        3.62667250626678        8.00671022254897     
   4.97433320978425        1.25590151243280        1.08660909004149     
   2.87986608538266        2.89779521275452        1.60711326546893     
  0.837504744319590        7.56801208952741        8.12000292375326     
  0.773622617180407        5.29630024559140        1.10940923557884     
   6.79718681029295        7.04676934750530        1.66369606063588     
   4.43104594183456        6.56558744981788        7.87585174017400     
   4.86024891514380        5.19773194635762        2.29845207847952     
   2.81282729638040        7.35193689531009        1.98661704206472     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.699014578364     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.961965641132838        1.67150703173150      -0.297627561526058     
  0.189823101133678       2.341821271121893E-002  2.234872684918458E-002
 -0.327194732837994       -1.48892509387232      -0.529648633797166     
  0.474984221549351       0.149524457620427      -9.043028539791699E-002
  5.421956116427961E-002 -0.731238130733223      -0.101208827376131     
 -3.356961090375520E-002   1.00838980510258      -0.364334897188904     
  0.854209333309571      -7.841034802662987E-002  0.144003062405885     
 -7.823972216376793E-003 -0.333801497670425      -0.179116159562071     
 -0.548659197242854       0.937175787721474      -0.593040715639060     
  0.178050880196308      -0.741801317595321      -0.832911706176569     
   1.54822524470999        1.17053488271982       0.673943545670136     
  -1.18084898779772       0.130122372155700       0.544661022947795     
 -0.797172840117903       4.869127359617261E-002  0.270694941458880     
  0.497140243234692       0.410012483957031      -0.132841305102224     
 -0.278399054171788        2.00538559445495       -1.14432748885322     
 -7.158305662043124E-002 -0.352748178814239        1.52316875959432     
  0.269396178937828       0.757791801137879       0.930747694934133     
  0.134886012829041       -1.25691848828749       4.075134046265481E-002
   1.46598294674518      -0.271334158533052       0.207547377557992     
 -0.397075124040149        1.25914111560688      -0.703874953082112     
 -0.508952429314696       0.273916036062974        1.32231331035091     
 -9.668931208634815E-002  0.281816956462337       0.372020187648533     
 -0.509002414405330      -0.533748713845926      -0.494846897362099     
 -0.452903514787923      -0.160060186876302      -0.436535084557326     
   1.81871404884300      -0.569112914852798       0.690949341522944     
 -0.497459149120049      -0.901169245203831       -1.20281242078153     
 -0.240791329807339       0.204417862588874       0.161015843274130     
 -0.589835107910578      -0.769261899728390      -0.890600909176858     
 -0.315446114644150      -0.365339609050211      -0.811889476948330     
  0.577412544648463       -1.41908907544132      -0.333614581443809     
 -0.456736359679253       0.237191526278073      -0.244001425697976     
 -0.690901016979609      -0.286493165640753       0.541988404880872     
 -0.300358698684733       -1.05947116450382       0.101624174548228     
  0.393730788776673       0.291087275709337       0.192242346233258     
 -7.709486055839487E-002  0.186762079233705      -5.971819814811671E-002
  0.672909000954197      -3.566112854643087E-002   1.22030621274271     
  1.621947587906952E-002 -3.617259332661354E-002  0.604472300255141     
  0.855597615271003       0.561862017882086      -0.401195777858635     
 -0.721647858093190       0.116885248414055       0.138749208764638     
  6.897856821367981E-002 -0.339344979766707       0.130120117081736     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.7750800225703       -1.90948433263734       -24.0288403905630     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.63658743946587        4.42837748075447       -4.31238049803809     
**************************************************
     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
--------------------------------------------------
  4.408233356875463E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98866383090804      -4.300623762933041E-003  9.402665908260317E-002
  4.918187939940947E-002   7.89358866157700       0.117815293100667     
 -4.225020970774579E-002 -4.601775530836866E-002   8.13229935738792     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.84939029977004        1.01042495403193        3.96258910775544     
   2.73403175663465        1.33722586363470        3.86263517768797     
   6.86523968478371        5.15059317391578        3.86870931814966     
   6.73615456558164        1.34294762483436        7.81494958573988     
   2.94233407321991        5.44316310808659        3.94501288694584     
   2.76321936414660       0.956968446573913        7.93753826439233     
   6.58251547448587        5.19107538839520        8.06862810985240     
   2.62757306604256        5.05220151068161        7.88299664840353     
  0.760507612825203        3.16162004908404        5.95253604236239     
   4.74767685405010        3.28458332289403        5.89942203490983     
  0.596882288738419        7.06932939449157        5.94456752564215     
   4.72317550967129        7.15920035526747        5.94526687554345     
  0.893824763776264        3.17522014098682        1.74081491678615     
   4.84028786771362        3.10542734384279        1.82669209795211     
  0.822817060652753        7.06481529985520        1.89150788479291     
   4.84517760041755        7.16978431738267        1.72146220588084     
   1.06291975920051        3.54530104415103        3.57603038480816     
  0.783762087768998        1.25591208693291        5.49002977313397     
   6.60207509609178        3.14839893216262        5.76260385346592     
   4.85111460692675        2.39537471190970        3.56509592002932     
   4.51224975629761        1.33608166889584        6.07531624615787     
   2.78336659016335        3.51101120196101        5.74984370452650     
  0.758627130193358        6.73581644982365        3.81240212411924     
  0.611476686619889        5.16783055867168        6.31635961732805     
   6.59437061767626        7.38083011110546        6.09929640860675     
   4.85577760295705        7.60254108464777        4.07292802148377     
   4.94106217386590        5.17786049724992        5.28782402226834     
   2.74219807006331        7.12912458254508        6.02734712450804     
  0.861867336972873        2.71821379251461        7.98568094873585     
  0.614099076045974        1.15777005892834        2.33752470559675     
   6.86767636106147        3.37773184921322        1.96566742549258     
   4.95544304500738        3.65463417345770        8.02843202175365     
   5.00759190988323        1.27079556413808        1.11114541107736     
   2.87977853563021        2.93538123756895        1.59481591362899     
  0.850418942702751        7.62821601344394        8.13074691516208     
  0.774618478438034        5.29806604710106        1.08290787355145     
   6.76858099991285        7.03887718453988        1.68086237669344     
   4.44456749928363        6.56059503559278        7.88128254355198     
   4.81564457836282        5.18115225026974        2.25033234388828     
   2.77623464322865        7.36289307424084        2.03575325000733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.624058213754     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.884499180791328        1.52323039552835      -0.432600141891595     
  0.115618491055308       0.120465224438853       2.471438343383174E-002
 -0.397675552462021       -1.40660069927912      -0.541710914256981     
  0.608461950628238      -0.244734593609254       3.291064322850969E-002
 -0.158944512339213      -0.738976232839399      -5.954359933737398E-002
 -0.122414809249378       0.983162373568123      -0.386721521862676     
  0.883707259249897       0.231262975873783       4.526370099660882E-002
  0.166574688840154      -0.361242898908237      -0.477123713090142     
 -0.196282478506225       0.805886235085618      -0.868992902285898     
 -0.906345732726412      -0.530788298335358      -0.785946732071257     
   1.50684731206913       0.933786600507689       0.601092417519157     
 -0.797692360854369       0.318562328628428       0.421576706073452     
 -0.353311341216318      -8.870592665148605E-002  0.289054134564583     
  0.411064882341389       0.601228820261523      -0.295526427799540     
 -0.668981836687333        2.19547849951020       -1.58980181401424     
 -0.503658964872581       3.047400863523024E-002   1.36275986201010     
 -7.749487939959518E-003  0.854887871856699       0.662354028041638     
 -8.684359268611537E-002 -0.134400270016421       3.710390368449726E-002
   1.68816828490676      -0.431184868980295       0.161256717935868     
 -0.444970046965030        1.21941354586852      -0.123589920932594     
 -0.210026264880874       0.810772474682911        1.20586159947972     
  0.635215805392270       0.190577018316213       0.306746134823081     
 -0.514880089367885      -0.615385346712675      -0.385581533376304     
 -0.404218099885127      -0.956748345430664      -7.035873015631872E-002
   1.04603225819432      -0.224830189382698       0.508506115532997     
 -0.469964080674943      -0.967108701912850      -0.905235395193177     
 -0.199141476630913      -0.844775808754345       0.246828464143232     
  4.511248870259488E-003 -0.695925859417763       -1.00496182133795     
 -0.487644729572110      -5.402021828082266E-002 -0.350557583384054     
  0.247704305771605       -1.33507542091123      -0.195772287260239     
 -0.400030223413992       0.253916341290370      -0.225316331434227     
 -0.598776284205000      -0.546698003982940       0.133330383955749     
 -0.424813718616469       -1.19624421572902      -6.941090242082717E-003
  0.166367161711161       0.154542007447108       0.135259299122354     
 -0.300891746335641      -0.206987565870702       0.240419058428461     
  0.575494910295391       6.052584848787538E-002   1.35621831599479     
  0.440321857299968      -8.644024987264594E-002  0.583881160902468     
  0.729095742191496       0.705439382358021      -0.157556189344984     
 -0.517735849754908       9.419667913445891E-002  0.489069065525059     
  0.818375702361103      -0.416797127548936       9.221480830637908E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.4164430773456       -5.88027256415011       -29.8972722409945     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.49269885529097       0.564798255826254       -6.49991095263555     
**************************************************
     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
--------------------------------------------------
  4.408233356875463E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98941083103287      -1.231713625751037E-002  9.313104759361258E-002
  4.916277139772320E-002   7.90075423540162       0.130278450387816     
 -4.226384982140242E-002 -4.603261174144618E-002   8.13492479968196     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86024862192196       0.995155839378430        3.96142700679098     
   2.73815811993069        1.33938102828342        3.85533372152905     
   6.88770140309139        5.15487597017333        3.88739425227593     
   6.73087141005275        1.33367215836907        7.82213208917401     
   2.94565797993707        5.45389935262708        3.95581425358279     
   2.76778150008669       0.962200316318050        7.95164400895932     
   6.57902294775640        5.18341637945195        8.08301180653092     
   2.62561766152150        5.05006220806476        7.92410486207851     
  0.727527917730145        3.17542073440813        5.97575015642322     
   4.76839141282209        3.29518174521130        5.90157913557991     
  0.599961039025286        7.08635910154701        5.97466028887079     
   4.69687373395423        7.17295510529253        5.96015493979761     
  0.874797951764844        3.17772639075006        1.73282705461810     
   4.84624916809398        3.11123713107280        1.82093289083472     
  0.840869503000354        7.07213425926985        1.91346682912119     
   4.85309816804899        7.14376699933990        1.75337258557797     
   1.12477348387118        3.53080934911413        3.59611452342565     
  0.816547537876724        1.26995499041270        5.49866407952118     
   6.62438729856856        3.18655722874627        5.76987453783999     
   4.87078839577973        2.42550406474618        3.53620877483204     
   4.48286988537433        1.31070638941025        6.08002484027643     
   2.75843071698552        3.52522799335645        5.80739021842064     
  0.728756580235741        6.73247831655107        3.81450299986926     
  0.589463601876307        5.12264554754308        6.26289805087804     
   6.60646046884583        7.34463342167748        6.13340108599509     
   4.84384860152847        7.61788868166157        4.03753642915597     
   4.93093274493706        5.26200146773322        5.29271639456978     
   2.73353040850932        7.10679411718409        6.03961630905344     
  0.865509476227858        2.65693406276188        7.95403861846763     
  0.660903036735345        1.14197075789870        2.34472535560637     
   6.89227568744213        3.39390575299879        1.94950159764451     
   4.92149545107632        3.67182096076071        8.04651153936796     
   5.03148474105788        1.26639431952171        1.13414635617052     
   2.87839538717344        2.96987975091574        1.57829362712127     
  0.861078804986145        7.68853156196488        8.13292571592094     
  0.782880847964825        5.29093022049205        1.07022813696575     
   6.74279113734907        7.02503855625758        1.70002818760577     
   4.46776977548442        6.56757245527388        7.87699203392706     
   4.76696920558261        5.16526256423213        2.20819446869509     
   2.75607139356192        7.36317973866982        2.07763890820063     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.500546979652     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.829421086626508        1.35027397694114      -0.587017424600310     
  9.177776120671818E-002  0.225097305025277      -4.123003773228192E-002
 -0.430245634354993       -1.30233947843719      -0.509272128776889     
  0.647171769257685      -0.588578457732851       0.156979885528591     
 -0.358665729781612      -0.769578596850111      -0.106630904996581     
 -0.105223233335792       0.992590117532527      -0.323783815115914     
  0.822791969460952       0.470525914172552       1.942191379368882E-002
  0.488670870665482      -0.390565205617297      -0.653981611139751     
  0.342669820946217       0.523297847762677       -1.16167884533572     
  -1.51639319002086      -0.389039701610103      -0.628260176281770     
   1.49835025350510       0.570699276433690       0.594285981375615     
 -0.203613650602373       0.404840938518245       0.306634658548362     
  0.188897232471765      -0.183180055650633       0.416887178132498     
  0.216241122366030       0.673478456815878      -0.521643207869976     
  -1.05710428474576        2.09961201992760       -1.83582959929914     
 -0.913933677158290       0.356982036803611        1.19064533647215     
 -0.317755238982641       0.836748284083024       0.339551880563590     
 -0.299606961181763       0.721081510184065      -2.350345942223344E-003
   1.36732090895783      -0.588504676107123       0.112173543894046     
 -0.411554488295498        1.03205169847170       0.584944062172718     
  0.103099196888974        1.08528052617258       0.993979846370676     
   1.07010375370437       0.129493484799103       0.204109851954179     
 -0.482783308022122      -0.603908668976972      -0.198309263198356     
 -0.372608632213369       -1.18497224192123       0.189340445509186     
  0.154296972433672       0.119582961055671       0.249929654048342     
 -0.325595242239986      -0.883612032630564      -0.525248455730967     
 -5.381072662319727E-002  -1.68956432043394       0.256570568277937     
  0.369227846637353      -0.578158237570932       -1.03808171055986     
 -0.653711320193690       0.374331572054101       1.951365787299193E-002
 -0.138380370049607       -1.07110464061586      -8.991436778475713E-003
 -0.341402749029241       0.219548333809514      -0.171451841371033     
 -0.362540476498428      -0.679931267809022      -0.300546363238707     
 -0.445916125873996       -1.14801513912489      -0.113774482636447     
 -0.154972120994391       2.466019601226514E-003  7.397722910301696E-002
 -0.514015520777067      -0.634288729877447       0.442996847084324     
  0.406686050322009       0.197618833928926        1.31134498645875     
  0.723867026524226      -0.152966332446598       0.501743073269754     
  0.524032737367975       0.717114598859169       0.118567963017669     
 -0.320901383710287       0.150964517344300       0.713452679199174     
   1.58917545852021      -0.415046005386575      -8.238929387754212E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.0645580285861       -9.99633354307834       -35.0401043019418     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.08452315750714       -1.93764913691167       -7.63410842381619     
**************************************************
     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
--------------------------------------------------
  4.408233356875463E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98903623024866      -2.021233429028853E-002  9.079832079181047E-002
  4.914387256206029E-002   7.90782912215809       0.142590205294013     
 -4.227961000604788E-002 -4.604977729699611E-002   8.13795831218863     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86882141855082       0.981776491314609        3.95887347697744     
   2.74173602617706        1.34202447362013        3.84790404696614     
   6.91000563262002        5.15723544327798        3.90456026104827     
   6.72496708548280        1.32236702779645        7.82748572951186     
   2.94820533063055        5.46205073718705        3.96486870392756     
   2.77177436477375       0.969525789451928        7.96459023072034     
   6.57590333083361        5.17616508725336        8.09659914980585     
   2.62420732696015        5.04630361651639        7.96377759045868     
  0.694729798873831        3.19038244654408        5.99482689836598     
   4.78238990419607        3.30611400799670        5.90289417708350     
  0.611482602148487        7.10605833153429        6.00780594520498     
   4.66958159422478        7.18724901216536        5.97423645664081     
  0.856976927395287        3.17755774322339        1.72570722748610     
   4.85295832503647        3.12031768260929        1.81282493944407     
  0.854154915618293        7.08730556789543        1.92645522813212     
   4.85792611351673        7.11971634170640        1.78901031136023     
   1.18385394666689        3.52893674114482        3.62003400834490     
  0.843903025582143        1.28253416082578        5.50760986989882     
   6.66619049863673        3.21359369796144        5.77652167607846     
   4.88552860493167        2.46955687213963        3.51679372491356     
   4.45073735120950        1.28870227438917        6.09676742887940     
   2.75099118070628        3.54259830076716        5.86801222447088     
  0.694553473721772        6.72486798220269        3.82175429067269     
  0.557602296251358        5.07631360016273        6.21104338721894     
   6.62998819972678        7.30938878142773        6.16788923699645     
   4.82623067291493        7.62217869136796        3.99480345485133     
   4.91665826524282        5.33237176502469        5.30003225194646     
   2.72415959480080        7.07404434677495        6.03793481183536     
  0.861678082992027        2.60075212053088        7.92752100951734     
  0.707980652258981        1.11996975147470        2.34437018542239     
   6.91200860118682        3.41117166695260        1.93090726631085     
   4.88094633166600        3.67808197576993        8.06088569937136     
   5.04328278510223        1.24851675028212        1.15693613780144     
   2.87408994221761        2.99844037239235        1.56003524965941     
  0.865257263983352        7.74356256477838        8.13699498481006     
  0.797128461843059        5.27706911837839        1.07280075004823     
   6.72424818108963        7.00715073302909        1.72423732584361     
   4.49472875823775        6.58555699216515        7.87426904043015     
   4.71255243222153        5.14898940514882        2.17409236782733     
   2.75557587715414        7.35665435653452        2.11729516935488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.293608621876     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.720451014137403        1.26888783801524      -0.666753649092398     
  3.462945000416055E-002  0.413819183292607      -6.768975858667521E-002
 -0.386629291563525       -1.31151287627341      -0.351975223593218     
  0.693736968132079      -0.717583287218297       0.190890581456204     
 -0.605438870618467      -0.923949084734422      -0.169075493389690     
 -7.057802167516714E-002   1.14915868442780      -0.233627589723858     
  0.712907187445945       0.521762554718530      -5.099124832030406E-002
  0.863091987289745      -0.552324595102484      -0.823953185601594     
  0.913040604594119       0.160142739422266       -1.53325145523117     
  -1.71118312297585      -0.220200051268259      -0.351885998588995     
   1.49875986522370       0.229417294882980       0.539085853054520     
  0.370952605130313       0.486030062593586       6.842628051847938E-002
  0.768266179097706      -0.239466351830366       0.527619928159805     
 -2.835868722422288E-002  0.602539497663501      -0.746769013469296     
  -1.27999925946221        1.79987048567315       -1.84646590735657     
  -1.26368751685493       0.624435353831316       0.996704820409063     
 -0.577786017815972       0.724635971402395      -0.115614470947254     
 -0.497546405402451       0.648677044966741      -0.205337032131844     
   1.04443993355680      -0.774117624639910       7.415913388133179E-002
 -0.346375904242103       0.751862011928562        1.17777898301768     
  0.298956888127055       8.659734153615718E-002  0.705702522677789     
  0.878396719602473       0.106066188667812       0.135520319914339     
 -0.388665072029872      -0.460271577999480      -5.962230407267638E-002
 -0.340474037106638      -0.282101870277590       0.464868091096528     
 -0.818618101145548       0.410339688317095      -1.150707181653405E-002
 -9.595671967664363E-002 -0.684397954831562      -0.292932572056049     
  8.984710988250952E-002  -1.37386644495466       0.295076078458399     
  0.810152782519537      -0.420854791821611      -0.966167414116070     
 -0.767311163069316       0.736519283318390       0.601108513813770     
 -0.496878397580744      -0.782648425851798       0.167431590138563     
 -0.455463827836084       0.141812980631181      -0.123782634262786     
  6.407135963976212E-003 -0.684384800015161      -0.548999511788288     
 -0.413666075227266      -0.943735593419528      -0.135410677634356     
 -0.325613157608980      -0.173135523473778       3.485954240653399E-002
 -0.677929316025223       -1.08180488432405       0.503222147270380     
  0.172650402430398       0.477678421528569        1.22096822868393     
  0.884800652457045      -0.218668476983556       0.402755819019320     
  0.325177290152374       0.629767245396538       0.571992727618579     
 -0.122818904536228       0.280823025932873       0.809880213847119     
   2.02785842065570      -0.404335283307688      -0.195734870499078     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.9714117438476       -11.8460118618048       -34.3845687300796     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.75473688623653       -6.67067640129584       -9.03579684741112     
**************************************************
     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
--------------------------------------------------
  4.442150935567551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89322635149000      -4.440862761907356E-002 -9.492776041634191E-003
  4.911556881087797E-002   7.97425425321203       0.229279601155658     
 -4.212536214868143E-002 -4.588177481355264E-002   8.10826876129573     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78627655114617        1.08699856491752        3.81327784939413     
   2.80850005862972        1.50404270567705        3.65853981564041     
   7.01992362689788        5.07104682221432        3.90295996280819     
   6.54451135926199        1.12036880008001        7.74319820034919     
   2.79080125875559        5.35017068988790        3.93983744217040     
   2.85312559037066        1.24567938021628        7.95292389728195     
   6.60749296905905        5.22516126718238        8.01523827595965     
   2.81243826078396        5.05959708620523        8.24573941997805     
  0.848723648757531        3.27693530093135        5.80904128031554     
   4.70221739461254        3.15256882260638        5.83160466592848     
  0.836691625935128        7.33635227184272        5.97653855986368     
   4.81672274555005        7.17280899810446        6.06588834609776     
  0.681599911828614        3.25682706812947        1.75153582059183     
   4.78066013658423        3.17066189598708        1.84239069139443     
  0.766270137943832        7.24795693541982        1.94630044846933     
   4.63101689798993        7.24972024703087        1.98623191514852     
  0.914816636338880        3.70299584581474        3.97639846087188     
   1.20697650006996        1.30198416092737        5.37384838101243     
   6.67006189855009        2.67086123725228        5.44935220362410     
   4.07830446084241        3.27341217922707        3.86301508135923     
   4.25654520119450        1.13848028946540        6.18967174490775     
   2.81320355505561        3.74256100725250        5.99290916786438     
  0.720504279003622        6.91387762691987        3.90866879816328     
  0.376838626404979        5.31852723483673        6.17460663180143     
   6.71114832981791        7.70531809833817        6.08032512627953     
   4.79519757249264        7.72329768211616        4.11380257985923     
   5.31690716507589        5.33650725209141        5.61199178189807     
   2.83131421358925        6.91611641770416        5.92888812170042     
  0.501402325054881        3.14614122946255        7.77267172968998     
  0.429751727366334        1.35812945627528        1.84433104458970     
   6.59323655429365        3.52583012104025        2.19439873422314     
   4.98671971689192        3.37477312290275        7.75952800220922     
   5.01655437984286        1.21459184061534        1.63976306917492     
   2.85642206114863        2.98498566997952        1.66016168642726     
  0.949149373298353        7.65562303573829        8.14211647226393     
   1.07878626559124        5.15233019201824        1.65734992025517     
   6.72045235655622        6.73825821575160        1.91705994137082     
   4.64939123562077        6.73143415960960        7.80870626319131     
   4.24596767922633        5.21462851597050        2.03915452378114     
   2.82061668947204        7.72930629209614        2.10199924305324     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.307137464166     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.251527997919253      -0.200066237764756      -0.737629920559642     
 -0.579966603263068       -2.01223060149556       0.768542590829526     
  -1.79301184293589        1.46298835661416       0.760528319063437     
   1.39196554420183        1.18922861566354       0.340799169973161     
  0.251970102379406       0.156411496874721        1.31453564970175     
  -1.91178799353830      -0.507140348882756      -0.222419553945625     
  0.857389982720160      -0.610026004556842      -0.822238245083816     
 -0.629251666639550       0.294331026030473       -2.16532272046287     
 -0.699886149011934       0.291341621131849        1.55351041644295     
 -0.388694782519468        1.42418602186352      -0.877515968861854     
  0.888222207111295      -0.769404379579464       0.557474551046176     
  -1.85631338237784       0.415424513349904       -3.46580308755606     
  0.306002672832271      -0.422356187812105      -0.253895585912393     
 -0.388055468124075       0.912271086210653       0.354588795091918     
  0.631895638173385       0.533192343385121      -0.191063757578612     
   2.18077324269271      -0.877835678255751       0.732414809009789     
   1.09576380505825      -0.870834231947734      -0.626187109335112     
 -0.633383031967309      -0.480085999053175       0.354206979162955     
  -1.18710390106052       0.556574746689934       0.487804280214421     
   2.03626819980452      -0.171647805884320        1.16385447987280     
   1.03838248641048      -0.705043407284391       0.264096893324793     
  0.800228658512811      -0.112934931832217        1.24420173592739     
  9.911534033258739E-003  0.438121656587504      -0.760670963955594     
 -5.625602008640786E-002  0.513206014711457       0.275335592520276     
 -0.231869865866865      -0.273233255209467       0.631070608565625     
  0.164109927954490      -0.362028450033162       0.366793598179030     
 -0.341867871676695       0.797885020434751       0.289726474407032     
  0.701073293749367      -0.771727366293860      -0.182265509333590     
  7.652646524940380E-003 -0.774782299838933      -0.245253908546018     
 -0.263767465214138       0.994789501104815       0.876848235725266     
  0.601061120785078      -0.263447474621795      -0.632994037552229     
  0.126791615129587      -3.976395867794875E-002  0.356646969887185     
  0.316605004660427       0.266900727486815      -0.943471372863601     
 -0.851345731571549      -0.454818681952644       -1.29145162184519     
 -0.472775629339656      -0.272886425217904      -0.121180338673024     
 -9.534113284648772E-002 -0.259011587472159      -3.259736092151935E-002
 -0.665891828889594       0.469735245490491      -0.637584938514219     
  0.526700058185320       0.354632618058361        2.31701205999752     
  0.642234600801612       0.613096784037881      -0.391053214997204     
  -1.27645289987490      -0.482760558874871      -0.418202892606566     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.36788450343037       -1.23403717274877       -10.8743290057271     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.86396789714104       -2.91236486887564       -1.93582928441939     
**************************************************
     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
--------------------------------------------------
  4.442150935567551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88810080521447      -3.496456325452337E-002 -2.770841428475145E-002
  4.909793518768936E-002   7.97246833208260       0.230513927073269     
 -4.208646733547224E-002 -4.583941166296959E-002   8.10078230698876     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77383147914407        1.11028334445964        3.79174525595756     
   2.80975634812061        1.50314932481204        3.64274406007503     
   7.00996527263634        5.07925999573788        3.87722448240471     
   6.53679857243780        1.13151669816151        7.72414899421128     
   2.77964807853387        5.33963310382205        3.93479929103796     
   2.84592059256016        1.25281190126849        7.93190868271935     
   6.62311589669714        5.23110106977074        7.98821903425511     
   2.82928342493793        5.07534457751641        8.23433106791433     
  0.835711783853144        3.26275813574387        5.81799654872591     
   4.72321497063876        3.13268529435592        5.82026206902116     
  0.847421918986226        7.33982440920372        5.93568036043121     
   4.81707909941010        7.17502801381170        6.04179133271349     
  0.658121834250580        3.26296574124566        1.74271538953688     
   4.78612071638257        3.17979391220914        1.85897938965880     
  0.765099402597055        7.25723661646210        1.95127634254619     
   4.62768310923342        7.26689146316820        1.96854230704715     
  0.927273715256582        3.67313816580600        4.03093027296090     
   1.22076077549559        1.31136790127782        5.42663715801399     
   6.67371880529124        2.71885112153623        5.38765125163469     
   4.05133681469567        3.32567099384036        3.88863725048534     
   4.26563485962934        1.11603690998221        6.18186223052869     
   2.83969913525133        3.75479114108593        5.98837568020509     
  0.711845395692318        6.90782212810121        3.94522856067100     
  0.424686070735025        5.32730105275245        6.13994494486281     
   6.69538553696372        7.65306610618539        6.06578580655980     
   4.78750988373310        7.72414216628257        4.08635840083471     
   5.35302320619306        5.33056704061078        5.60296485547362     
   2.83498852247837        6.88965198966278        5.93037850147426     
  0.520309070752034        3.15366512931302        7.72690599766899     
  0.393184465872960        1.37177809053039        1.78959869495341     
   6.55846687616237        3.54809729366479        2.25212638197696     
   4.98099897661981        3.37620502803700        7.76285557077180     
   5.06044132489592        1.21184617900960        1.62386385080643     
   2.82740492053423        3.00956411472573        1.66871758316612     
  0.932758854878861        7.67879556164710        8.13057253036667     
   1.09629873398533        5.11669329274339        1.67090459807099     
   6.74133719316499        6.79075574523411        1.85226918996945     
   4.69955228701947        6.74846300583448        7.81309253004223     
   4.22055747550819        5.24439856300196        2.01130442258357     
   2.83737232507079        7.79013901442064        2.11809671220965     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.080061365145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.205110779051769      -0.417764065635420      -0.778903286333224     
 -0.596485442939369       -1.51912591107784        1.02302738144899     
  -1.50841963439504        1.60965378518229        1.27901504368050     
   1.49097529773020       0.737497688849988       0.373726545641043     
  0.184658080385505       0.131161102805552        1.43519398188496     
  -2.02604908444895      -0.312831502331338      -0.226592129949491     
  0.790823860233819      -0.357989926130723       -1.08632547772683     
 -0.727418492894497       0.139726477337590       -2.42447196924374     
 -0.258516986942773       0.541051289838411        1.65190934104451     
 -0.819236290453460        1.85755985059286      -0.787409307187405     
  0.809379993998700      -0.938342694985601        1.10753918045514     
  -1.70344787644652       3.279048113518107E-002  -2.98750007229386     
  0.509746889063462      -0.661066248171381      -0.264850371850975     
  -1.11416825684908       0.795488618132137       9.501603247483888E-002
  0.733383597969003       0.520670745031853      -0.246035502772729     
   2.34984225329679      -0.968952055619224       0.654980286915028     
  0.915057875542016      -0.645703490187499       -1.64769928732639     
 -0.540015911848072      -0.924853442879290       6.990686570319900E-002
  -1.30396796956098       0.284210977029462       0.632461766649793     
   2.14529226053583      -0.763397284706136       0.600190322545697     
   1.05967017765810      -0.455582211159318       0.130054121952522     
  0.695686521602387      -0.276050988374293        1.43694201850448     
  4.499207829778024E-002  0.689445557177167       -1.21154739624784     
 -0.175194289305975       0.679727162349719       0.506712556351069     
 -5.756335367705394E-002  0.320933521808056       0.518756425367236     
  0.225982435331690      -0.298963423231571       0.475619519723370     
 -0.499226329922139       0.854560711267551       0.369573351126806     
  0.875129510649761      -0.615387853878890      -0.130841763790097     
 -0.230063614534966      -0.742880703885917       0.465946924201695     
 -0.328624212404134        1.03510840154325        1.09716223438386     
   1.11325752222769      -0.518063253147840      -0.986285701140932     
  0.292938703580748      -8.712442531937996E-002  0.362244647720042     
  0.123696293126139       0.583274005114575      -0.764165539221101     
 -0.452641146947101      -0.727555946552117       -1.21527515432133     
 -0.260958162957618      -0.408283726456969      -0.325393739235531     
 -0.296791890451109       0.309170299248063       2.016315569723077E-002
 -0.729071096252727       0.186652642311390      -0.382306498287204     
  0.286032474044727       0.377459335941439        1.90075654286732     
  0.866664243468447       0.566437300122132      -0.145395672770535     
  -1.68990694483206      -0.617027549205851      -0.592972757045942     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.92116851702885        1.27662257583686       -2.32269866192588     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.22654037072818       -1.52400386821682       0.603008426396937     
**************************************************
     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
--------------------------------------------------
  4.442150935567551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88374114347421      -2.732647045672687E-002 -4.578585755401646E-002
  4.908656935716176E-002   7.97111328720730       0.231060226171069     
 -4.204264728050820E-002 -4.579168407579501E-002   8.09234784459668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76020150920252        1.13080819039138        3.76761439869516     
   2.81005338139650        1.49930210736977        3.62903888761270     
   6.99831635948460        5.08851443502941        3.85082202025892     
   6.53110843267160        1.14352822779710        7.70440622349253     
   2.77062682801645        5.32965671729015        3.93179082096671     
   2.83554375117541        1.25727837633959        7.91001733061208     
   6.64167133753476        5.23513247098349        7.95820869582218     
   2.84482259474652        5.09067179780595        8.21725403459538     
  0.821367628177462        3.25218562885169        5.83373071492847     
   4.74308041788235        3.12013115964246        5.80554523728330     
  0.862133941190233        7.34015117045426        5.89614206252332     
   4.81248849685290        7.17609773146510        6.00558283991587     
  0.637034409975365        3.26793688257325        1.73201116852588     
   4.78862883681129        3.19447313716242        1.87658676980406     
  0.768405589706259        7.26900444944493        1.95387107309110     
   4.63348373195085        7.28029719951900        1.95143153636929     
  0.955287294067372        3.63592839488451        4.05927590477752     
   1.22909263151804        1.31497755927743        5.48035441983972     
   6.66628371138737        2.77308726098603        5.33620569585918     
   4.04932365054017        3.36389589484736        3.91581756239034     
   4.29260991111385        1.09458613550760        6.17661051251268     
   2.86437122949527        3.75978343244801        6.00209283327774     
  0.702265213135174        6.91561081772331        3.96770727298860     
  0.468516937181722        5.33587734666708        6.11097725110386     
   6.68895743807499        7.60330961150975        6.05359609066800     
   4.78444722364792        7.71847535140491        4.06590792917828     
   5.37874404615734        5.32918972912812        5.59967138308963     
   2.83878696342090        6.85471737054761        5.92481699378641     
  0.534348570999336        3.14882888176208        7.68304003627298     
  0.353402467908829        1.38869428646111        1.75042192405268     
   6.53506993251179        3.56189594315750        2.28979410635858     
   4.97932168815517        3.37158641688035        7.77666758623420     
   5.10622434292675        1.21170882940145        1.60113498107819     
   2.79267225119501        3.02584196065704        1.66009738865528     
  0.912901282852545        7.70080913684257        8.11061678541648     
   1.10636771841321        5.09980183636172        1.68397056208531     
   6.74768255099761        6.84312165736698        1.78267985673501     
   4.75064936040148        6.77041234923243        7.84327211064068     
   4.20370042709437        5.28344414063513        1.98105526949136     
   2.83369145049784        7.84398776819233        2.12431937832731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.991340543631     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.155215123489644      -0.504159308937103      -0.740763042024067     
 -0.622851175590690      -0.963460655603661        1.20612981796943     
  -1.17371075969594        1.64489818043076        1.70211809018016     
   1.46869601499084       0.291017227987724       0.371493396333187     
  0.128887093411802       2.877443874910100E-002   1.43738686271558     
  -1.97557612449971      -0.127028426572155      -0.280544300298058     
  0.593311646429142      -5.563885610583238E-002  -1.26519171127353     
 -0.744986128976457       2.273967189073581E-002  -2.59548700972144     
  0.131084261346795       0.732860707538717        1.14877545885045     
  -1.15674811172873        2.15482181884672      -0.462775359039963     
  0.628192364500443       -1.03246554941340        1.72222671018676     
  -1.32461121740460      -0.323768101322953       -1.87848485243147     
  0.736704915627026      -0.738804848591782      -0.189742439085214     
  -1.69941618228813       0.596015444882972      -0.246367295142867     
  0.691602115585935       0.542055253769147      -0.429377640319727     
   2.17756832850278      -0.851414989616692       0.484711685448477     
  0.653946419408399      -0.417987994209417       -2.16152202518260     
 -0.406521747497194       -1.33301998602078      -0.246643546266190     
  -1.19905367127869       1.086317509737449E-002  0.645449838967905     
   2.06473471141073       -1.20355886943878       3.305684820930414E-002
  0.915996690629518      -0.213153270470172      -8.608771863119109E-003
  0.591076813726096      -0.421065979385560        1.47265524263828     
  6.407020942600386E-002  0.867972259398222       -1.51259892659376     
 -0.233856309582863       0.848419248208768       0.591980521485507     
  1.785431767448032E-002  0.777574894184982       0.345163699266782     
  0.222532332115099      -0.241978240868239       0.422768895584812     
 -0.611458313923408       0.811188977376047       0.360726210487340     
   1.03339802804888      -0.406481938089424      -8.463678907361923E-002
 -0.450548151573306      -0.657067766908697        1.27136365536809     
 -0.310823810890545       0.908565045765959        1.24887590192814     
   1.65047653220750      -0.649127604770058       -1.18327213321914     
  0.421032038124291      -6.730906892818089E-002  0.189698821895955     
 -0.172433337617819       0.613047499644311      -0.457466206095351     
 -0.171332829927211      -0.892563859561866      -0.989711567939270     
 -3.018097608116078E-002 -0.538222451536484      -0.455188695747353     
 -0.479122779957196       0.684371103197186       2.957764895977983E-002
 -0.694101238791272      -7.162994204207535E-002 -2.925682805177162E-002
 -4.126254929211796E-002  0.448524265521942       0.972467506377134     
  0.945230802159919       0.493145831578857       0.253654761997543     
  -1.48861876227655      -0.780372045307702      -0.694582798567630     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.67363692597108       0.187736632902767        2.84755768794194     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.09962992848844       0.180450732917838        3.59427486836520     
**************************************************
     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
--------------------------------------------------
  4.442150935567551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87943531119606      -1.999974076954866E-002 -6.396984178021060E-002
  4.907536160791767E-002   7.97027894899912       0.232212444181404     
 -4.200451032905473E-002 -4.575014636717369E-002   8.08500726314275     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74584654106091        1.14931289391023        3.74340244966510     
   2.80815078472142        1.49261656804573        3.61784666697082     
   6.98294779801012        5.10013068677177        3.82763119957689     
   6.53006758998378        1.15654611371399        7.68542882492854     
   2.76193268992147        5.31911342524900        3.93180838884445     
   2.82232274214222        1.26123911047700        7.88872369960711     
   6.66156520910351        5.23770180776266        7.92777602502672     
   2.85758352484560        5.10573260909441        8.19816283286087     
  0.808478394859844        3.24620227565957        5.85484067801019     
   4.75887014593264        3.11595777598365        5.79106692127823     
  0.880405809686011        7.33390241331808        5.86777438142983     
   4.80078143116168        7.17667438790082        5.96557849573528     
  0.619479840285390        3.27062472037564        1.72169254943869     
   4.78387040450733        3.21179935476752        1.89628585118673     
  0.774382465733132        7.28408599289851        1.95674799215647     
   4.64920089928437        7.29287630783623        1.93803704044998     
  0.997648610087058        3.59244364305910        4.05726847749506     
   1.23006796137253        1.31369170849514        5.53366787884519     
   6.64573837746851        2.82755759496554        5.29975193197331     
   4.07155722806913        3.38459450900815        3.94126918517658     
   4.33131419155680        1.07252082615476        6.17134207669719     
   2.88719733389623        3.75703139187036        6.03719102589928     
  0.692837472405030        6.94285963354118        3.97427956172071     
  0.510060738605838        5.34577885464534        6.09005944682521     
   6.68859051113879        7.56482469710851        6.04241346709439     
   4.78272242022798        7.71281792702548        4.05314146589696     
   5.39642381966985        5.33247364695320        5.59964700742427     
   2.84694325931979        6.81913672507748        5.92042037067645     
  0.543554532007419        3.13133162069495        7.65504558155523     
  0.310818761085853        1.40995487469581        1.73022483186120     
   6.53153722073519        3.56183817991556        2.30696772497953     
   4.98343550046303        3.35929065540525        7.79877778963866     
   5.15262108777504        1.21374853789127        1.57467288791095     
   2.75967259360144        3.03206953831353        1.63687785953827     
  0.891566493254870        7.71489991535546        8.08374910660888     
   1.11237695229827        5.10319337588722        1.69572848313454     
   6.73857959384515        6.89347690815532        1.71501962765254     
   4.80341487465711        6.79940826130490        7.88748966456436     
   4.20136378637373        5.33401927553851        1.95343209918673     
   2.81205356389661        7.89221954085139        2.11780428293793     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.135164661922     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.943761228604225E-002 -0.485738118959963      -0.598590658005458     
 -0.671963619745957      -0.475278843805603        1.35582365762403     
 -0.856480757261812        1.58214530869880        1.95087518945424     
   1.32295371258254      -0.107331469997975       0.277870017914649     
  0.129784250755094      -0.134832092686522        1.35647664405275     
  -1.77695031755677       2.483357608930914E-002 -0.406330941544062     
  0.321571694807899       0.252788538573666       -1.36841847393604     
 -0.650928712666584      -4.203415906714113E-002  -2.64388208051100     
  0.482963242196454       0.855905326364103       2.302356237513029E-002
  -1.40548464638056        2.27580596673404       3.626495880976302E-002
  0.330289364721345      -0.931033189674845        2.23616883472433     
 -0.664359964185631      -0.506955433941495      -0.693990010388202     
  0.993274652218366      -0.615203606339161      -3.523647095906667E-003
  -1.89886613382802       0.384246035218145      -0.614789829323867     
  0.485425180192762       0.539646186809931      -0.700929392874802     
   1.82983492388401      -0.559771885921953       0.259228356553902     
  0.334133802661812      -0.261434171923981       -1.95143532032126     
 -0.226795191366618       -1.39307072585676      -0.540766179212975     
 -0.833421966831647      -0.223201287809226       0.549975181215701     
   1.74803998911013       -1.37572501460660      -0.447889706375709     
  0.627868093277258       6.012292729509790E-002 -0.109743504621801     
  0.490600660598781      -0.520744960199502        1.32158679380598     
  6.212724763265000E-002  0.871983881049614       -1.71421860787547     
 -0.288799916126451       0.677160376340168       0.533978750402500     
 -6.816254924282991E-002   1.02681490721313       0.148624372896566     
  0.154787442005488      -0.204217223066685       0.227708468247090     
 -0.706203338200290       0.708342542646203       0.311812040561296     
   1.16986035573452      -0.224210543895413      -6.957553290498679E-002
 -0.636722549444716      -0.505236189428776        2.03995317401366     
 -0.165773912577058       0.883728158706127        1.28168494266425     
   2.21425339548276      -0.583201206690783       -1.22447715560621     
  0.511626052302579       3.529781069277706E-002 -0.100826053035074     
 -0.555602958659257       0.430162168885398      -7.062250233296072E-002
 -0.229477683108265      -0.909447240704920      -0.700479969461862     
  0.185558554225992      -0.636287548235887      -0.325516066524253     
 -0.675411443674153       0.557902212786941       1.192865237525869E-003
 -0.308419464992250      -0.288921086378764       0.378464902978716     
 -0.449219356857969       0.418728563473268      -2.143664855662239E-002
  0.821536329695629       0.312831474481049       0.711420555195664     
  -1.04221198277004      -0.938246400177508      -0.702458811200368     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.47436229401542       -3.34636990665787        3.18582735875187     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.134260617964494       0.963265314524453        7.19542562490877     
**************************************************
     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
--------------------------------------------------
  4.442150935567551E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87332398972303       0.106230018831426      -0.146540344752155     
  4.975863214462512E-002   8.03755933628163       0.182036454120573     
 -4.123094447618631E-002 -4.490759991870097E-002   7.93611169239424     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52081731647963        1.50869917112476        3.55383207766436     
   2.69252867484750        1.27841709913297        3.61132274138725     
   6.62221418907116        5.56796652843969        3.74689577069227     
   6.68133190331682        1.41089771233487        7.62286386061447     
   2.76382269037161        5.26167427067866        3.95466630777756     
   2.61425423203800        1.26998248379735        7.55551077301722     
   7.09702469290567        5.46993437800007        7.48718075949512     
   3.03744356534917        5.49875493460304        7.70244674353918     
  0.862978842499839        3.18755660682004        5.76494622255750     
   4.86719779070589        3.37124351570897        5.87785096607600     
  0.901244140037304        7.29871287644916        5.73027538103932     
   4.85287955479561        7.53734489766193        5.84157466956546     
   1.00316459692658        3.39374873138849        1.80368196596815     
   4.88261196904564        3.44623244572349        1.72328928586237     
   1.00194662845289        7.20009999793599        1.93283027977745     
   4.78074892392379        7.33345671235109        1.78293341445207     
   1.17341408994944        3.41939906075951        3.83680733806217     
   1.23156304821192        1.22930337575558        5.59123032629388     
   6.78982480454643        2.97946765640539        5.44943373183109     
   4.37732961062764        2.89306639209761        3.68529370679935     
   4.56236691270073        1.47161905105337        6.08936120105908     
   2.72473428743197        3.73071796809471        5.99122309914125     
  0.960092067336441        6.94679423273496        3.90484483335506     
  0.549906012443357        5.23786543900415        5.78254830962368     
   6.85386131462022        7.70481469678432        5.96943285089560     
   5.27690974063630        7.66141528149372        3.78000342434161     
   4.98480423686221        5.33927641861496        5.43701549378610     
   2.86141696266176        7.19412730000206        5.74617142849618     
  0.491330680483177        3.11243854548400        7.90902306836187     
  0.622011286671208        1.43573381576390        1.82468214828087     
   6.87496651796192        3.64642003426133        2.24581071622545     
   4.89772882478852        4.07561100532074        7.75988878693292     
   5.38322129203639        1.68510713175453        1.25799713651573     
   2.87776789339178        3.07669653664535        1.36072392813383     
  0.905393904793854        7.39449547629729        7.70782995976079     
   1.41651179153589        5.30465629910759        1.49603997005421     
   6.72642036334499        7.14254093988602        1.51989408408950     
   4.76461467616291        7.22750789322397        7.74007258176006     
   4.45115407253327        5.22888822391553        2.21591512482315     
   3.04480886897699        7.76842294833858        1.92497894214649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.039545925101     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.42760703180044       0.728343292675028      -0.286484022992377     
 -8.600328943579025E-002  0.762519778547167       2.133975945063071E-002
  0.737119565945967      -0.562573111328937      -0.523151883185033     
   2.16203903677770       -1.27685218567020       -1.33240184831008     
  0.377515894181181      -0.776999308792222       0.128085622591329     
  0.277587310672159       6.922266591987079E-002  0.815044828453052     
  -1.18528974195313       0.592154339063941        1.23347340949712     
 -0.195039521845947      -0.788762607507379       0.119037293697564     
 -0.348237441984480       0.992162830468725       0.242786804716866     
  -1.23209535292248       0.550969445354588       -1.33742123733600     
 -0.224354275587851       7.019429381505433E-002   1.86981528982666     
  0.562496545435520      -0.837723538381018      -0.816138166795591     
 -0.747354432900205       -1.10005931600285       9.958928113687485E-002
 -0.600785348009241       0.735903264355166       5.456947328880531E-002
  -1.08453832804473        1.33591473214981       -1.03801748651317     
   3.34352535002049      -9.913670365544741E-002 -0.183856046298238     
   1.01801982056511       3.276063649377518E-002  -2.74937201486658     
  0.158038166185316        1.79035029343915      -0.268796044615082     
  0.538094259624194       0.261531215231622       0.218907529882506     
  0.697039768774230      -0.233008811606588       0.219648984888722     
 -0.247385016477307        1.34094279972444       0.331788832018317     
 -1.958373957148088E-003 -0.447950657488326       0.381599350056568     
 -0.576466320934754       0.547329459881041      -0.636130942517021     
 -0.261195206406090      -0.770296645292834       0.343356086534362     
 -0.923736264451494      -0.320650337404375      -0.721428356374874     
  -1.56343747802784      -0.144689035217044       7.725801700878968E-002
  0.200136726814952       -1.01022168212598      -0.123181370023410     
  0.849832031952149      -0.448389322126102      -0.422389521248345     
 -4.484490841353964E-002  0.610339797349449      -0.340490703995205     
  0.530053319076248      -5.916205922766636E-004  0.986038458640270     
  0.614591420797801        1.07293501410807      -0.292406487740589     
   1.29175549462670      -0.571012516216903      -6.687160509467457E-002
  -2.04972567780996      -0.629917535776654        1.86967038578040     
  -1.56916346625705      -0.748601585502459       0.155951944843815     
  0.901062580911228      -3.445791167093794E-002  0.110040291114405     
 -0.759016720866428       -1.45939275326533       0.495878150424504     
  0.400045926774229      -0.586844421441777       0.645388217401244     
 -0.686512885607983      -0.220712287181772       0.341683134986484     
  0.168757462934512        1.03110127624842       0.291549408356051     
  -1.87116651084950       0.542156278394751       8.367548376518408E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.3206038560208        5.34259444157569        24.3227622222065     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.0363259402441       -8.29885306115245        10.8581662157348     
**************************************************
     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
--------------------------------------------------
  4.471120964971262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87609502979035       0.106880258216272      -0.135734148609026     
  4.986702771223512E-002   8.04687957981663       0.172422071369903     
 -4.119965202868581E-002 -4.487351705373700E-002   7.93008853765831     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51494129989333        1.52960151423586        3.56141664776265     
   2.69299427341748        1.26342887643782        3.61190912779069     
   6.60509382239143        5.59374774461606        3.75058704491105     
   6.69501060154374        1.42312692994596        7.63127570746906     
   2.77801024836118        5.26390017332031        3.95024093800264     
   2.61885049627560        1.26664216106788        7.55304302496087     
   7.11903952476008        5.48198758859626        7.48981016971177     
   3.04255305604905        5.51191823685712        7.69260777889856     
  0.843764115165564        3.20281329249892        5.75924762172714     
   4.86273186553062        3.36943628944753        5.84999973329687     
  0.894977119099477        7.31908286536750        5.70092281760451     
   4.83795242804861        7.55693013579252        5.84327551848538     
   1.00783668368638        3.38652027705167        1.78253003918626     
   4.90036167583637        3.44322981000237        1.73619781351476     
   1.00683221824537        7.16461761532942        1.94385878134248     
   4.76905665873786        7.32365503745064        1.77927512120109     
   1.18920169547129        3.39258161803352        3.83187060030414     
   1.20879570098153        1.24140838987328        5.56244439353699     
   6.77144159226839        2.94704458523520        5.44383622216062     
   4.40016181254434        2.89419789891809        3.66302550433375     
   4.55699699639336        1.46158464130140        6.15628009582647     
   2.77309518414930        3.78139412982481        5.92762972622109     
  0.966215628078719        6.92319568053741        3.85295763984753     
  0.548087683285847        5.23362193886329        5.78964630109984     
   6.83608653481697        7.68969976226989        5.98045697896827     
   5.28164304339601        7.67674661070119        3.75743086296200     
   4.98485297920853        5.35044334211008        5.41064916150513     
   2.90162915649572        7.27892171695676        5.69554197299112     
  0.537622672910497        3.16429757583539        7.88077731285628     
  0.654839325793975        1.42582686904833        1.87121305649568     
   6.91414149344833        3.62540065425353        2.24591695034021     
   4.87428070901299        4.09901421030322        7.76188540057469     
   5.39660642061961        1.68979412353456        1.27273438570316     
   2.90690988678757        3.05314424263958        1.35012083942960     
  0.921062768825685        7.41922445337978        7.71693834056536     
   1.42842375014124        5.30387665501823        1.51719049914691     
   6.73044497561240        7.16240129633644        1.52989578293104     
   4.81187988381365        7.26260468350661        7.71275135950575     
   4.45311988062260        5.26757343149585        2.19219674571114     
   3.04713100912190        7.77310618672965        1.95639652633553     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.688774015522     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.56002615017420       0.430936148751958      -0.534834291434865     
 -0.117769893981092        1.00175547963012      -9.268414238258756E-002
  0.812909434461412      -0.576224389651178      -0.719652438381995     
   2.03428836889412       -1.35674782646918       -1.18888223226478     
  0.330587836795124      -0.894653375915878      -7.682536282413222E-002
  0.201283800440418       0.149809971839719       0.955170268442539     
  -1.54905561172603       0.683397747407087        1.45835898143621     
  6.011770251787295E-003 -0.925058382691289       0.146882490905902     
  7.666828926917210E-002  0.755311616608115      -7.775501424682373E-002
  -1.28903803106201       0.527842711003158      -0.895347908375965     
 -8.897080241125534E-002 -6.002984804114692E-002   1.76227949288205     
   1.04611578841110      -0.826958404154690       -1.18207875853706     
 -0.411426070766637       -1.14146683204431       0.790958158056763     
 -0.776143917959095        1.14310813041195      -0.267659041485283     
  -1.14461555468147        1.84113019002371       -1.55866739234071     
   3.68107724546209       7.424098392951295E-002 -0.226860820618514     
   1.05399484379320       0.211035992903045       -2.82336505249526     
  0.109669485896756        1.88451624612715       5.656879713885938E-003
  0.485796495234024       0.562573423084749       0.526702064232385     
  0.664082255410863      -0.251332844902525       0.350226127612941     
 -0.106247979963604        1.82454058000126      -3.725421464034164E-002
 -0.259382450040727      -0.587461165280580       0.619720288383552     
 -0.662303698600587       0.577129264748290       0.667584321528856     
 -0.113546013561886      -0.675964409729051       0.129736645866145     
 -0.610619595193751      -0.302350853426938      -0.805712519410725     
  -1.53623903529717      -0.137785032667999       0.356201014269418     
  0.209378487707565       -1.04546463026338      -6.159959165525881E-002
  0.148463270744890      -0.657516691731027      -0.284003771015040     
 -0.267307789254476       0.179515532654979      -0.236636562441502     
  0.405184443097629       0.149922514519464       0.530743459031476     
  0.480365757199742        1.29305040609439      -0.378274544764300     
   1.49929983590174      -0.576119211831676      -0.112941660752102     
  -1.92901338443907      -0.687362625864948        1.69227686006090     
  -1.88052234268149      -0.634561536437681       0.124091767278842     
  0.882195534134262      -0.124965609006816      -0.309176265945967     
 -0.609675012847716       -1.65730828664206       0.224859040427475     
  0.412720470440752      -0.703784349652082       0.587545812801120     
  -1.06964057025002      -0.508532087761543       0.756186474495993     
  0.235733771322452       0.589122428624738       0.391055379814994     
  -1.94814064875894       0.451146222481511      -0.190189019268375     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.5331651320885        3.61581125909723        31.6586148123631     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.0327997056387       -5.02148692069484        9.10103997937183     
**************************************************
     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
--------------------------------------------------
  4.471120964971262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87932398236953       0.105511967164131      -0.123431575427089     
  4.999026998191022E-002   8.05773142045667       0.161802591019965     
 -4.117906919859618E-002 -4.485109880669646E-002   7.92612676475561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51347104841433        1.55005562899377        3.57022524050361     
   2.69450623151954        1.24797959733662        3.61314169373506     
   6.59018845024683        5.61732572651969        3.75434605545442     
   6.71143734838072        1.43241687659017        7.64124781437602     
   2.79449005813967        5.26309707392272        3.94658818893340     
   2.62231885407402        1.26234432955551        7.55433234581925     
   7.13881305501474        5.49344239901909        7.49781234457004     
   3.04867392384282        5.52278542748552        7.68413289132852     
  0.826070898338404        3.22009633538060        5.75220131084979     
   4.85361835694639        3.36618456908601        5.82077929249997     
  0.887996789459590        7.34123581245688        5.68164714242894     
   4.82666756402685        7.57195854232735        5.84303343653777     
   1.01085020104453        3.37727070707416        1.76607143327302     
   4.91484314280188        3.44212140309546        1.74776765504436     
   1.00578144515880        7.13765734579353        1.94927603763577     
   4.77341178908718        7.31628124288168        1.77522350448102     
   1.22124896453111        3.36441586746713        3.80787400118595     
   1.18005243553521        1.26667343756935        5.53397517190258     
   6.75523732808887        2.92010071323785        5.45151067132428     
   4.43586878896304        2.89118183458692        3.63973643038993     
   4.55044166389663        1.46258149553036        6.21918855152032     
   2.82262806765396        3.82651850932191        5.87651721234034     
  0.964265825510361        6.90581181627834        3.80038803756178     
  0.546611379785916        5.22850513965683        5.79606145917103     
   6.81119327098097        7.67183326099170        5.98020101956714     
   5.26612989872925        7.68822164695042        3.74244195676736     
   4.99102213983507        5.35696314301121        5.38759730020628     
   2.94620627140040        7.35802167823679        5.63823801747005     
  0.582964940574661        3.21551179398364        7.83304531206492     
  0.691460029236324        1.41144481665931        1.92399256962941     
   6.94269347406097        3.62214879859031        2.24011488765828     
   4.87562463329492        4.11382127247575        7.76988735163202     
   5.38516911843992        1.68734397831451        1.31201853122924     
   2.93442189844238        3.01913731925577        1.34375918983341     
  0.950650411997632        7.43971332267976        7.73471918403707     
   1.43139201454754        5.29265633070020        1.54092804825050     
   6.73799357211703        7.16846819837980        1.54678541363346     
   4.84311459247321        7.28760675492875        7.69795085044718     
   4.45951080975515        5.30762048465840        2.17050843927513     
   3.02209177549985        7.78593614457461        1.98480623727149     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.617188767319     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.61416058722331       0.111075502650770      -0.558602431315052     
 -0.111538395073599        1.16559325485768      -0.146048362212482     
  0.871350386668242      -0.519354019784356      -0.705371803320194     
   1.49962428127538       -1.29277867570393      -0.951182902997395     
  0.304377802283089      -0.811939051919521      -0.209684558695856     
  0.193627486642500       0.245477493794383        1.00476845519546     
  -1.84800390437887       0.641042758207797        1.49440262002625     
  0.215556548915475       -1.19105304165654       0.124603134008375     
  0.434516132103750       0.447531591870397      -0.561116945036551     
  -1.19271215273872       0.537484240216997      -0.602412360707001     
 -4.796063510709307E-002 -5.087985947977187E-002   1.39907073505415     
   1.52160630294040      -0.718192409436800       -1.41138140415915     
 -0.112687730642392       -1.16098331092809        1.20182506582824     
  -1.03067251625406        1.45632568348290      -0.560184492861859     
  -1.07261480385316        2.18187456229555       -2.06048776159532     
   2.94832910972175       0.513699108040395      -0.117538295305383     
  0.929936590461458       0.371637883220846       -2.38051232041989     
  6.131326352443162E-002   1.95472169420567       0.315865704901416     
 -0.738221662963228       0.689852681459568       0.736969802706316     
  0.566776042797026      -0.146987226374665       0.238474829888285     
  2.716420268268792E-002   1.70031151027058      -0.334970785922568     
  0.616533323338383      -0.527443654942344       0.832408115303383     
 -0.668949859187974       0.440236817797955        1.00167125989667     
  8.360957491961582E-002 -0.801059418247679      -0.150525254377239     
 -0.661256397901042      -0.192208387824202      -0.672498741162154     
  -1.34406279947714      -3.885790216686067E-002  0.538492236586921     
  0.233931533866362      -0.753002919496870      -2.881858923879179E-002
 -0.158877456241550      -0.757019796113775      -7.085845294105587E-002
 -0.386605038871144      -0.238926116928499       0.118511342119388     
  0.133287947943562       0.351985729739385       6.045117801619797E-002
  0.425743050439648        1.29162714015557      -0.501434616612476     
   1.58674506450383      -0.517597382031838       0.175972792527126     
  -1.37820228207782      -0.840775807831806        1.09005728405991     
  -2.05097687246674      -0.411547865665683       0.114864076518501     
  0.724622356762494      -0.229555845238412       0.136751530748262     
 -0.455906483407792       -1.66399269808039      -3.297743592273381E-002
  0.535578699432110      -0.677934586626494       0.524222573934941     
  -1.30209465513169      -0.710212753712964       0.987354449558747     
  0.230851475460020       0.121757129109677       0.495076182361235     
  -1.21174197034349       2.001786297669100E-002 -0.558685178193758     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.7952474003637        1.51934636897208        33.5697783966227     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.67664979363816      -0.241620885824944        8.96310396118636     
**************************************************
     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
--------------------------------------------------
  4.471120964971262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93082197335818       9.847505376625414E-002 -4.043230897553379E-002
  5.078690272845580E-002   8.12699148244800       9.207588294076086E-002
 -4.126449732412194E-002 -4.494414474940330E-002   7.94256992792982     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.59054227452089        1.66358469024508        3.63489157367814     
   2.73296837588750        1.18114891976125        3.64021792714310     
   6.56573038259463        5.74843641787491        3.76272907431256     
   6.87208767894200        1.47396352105261        7.71578586506622     
   2.91118751630374        5.24467869633828        3.91119638744636     
   2.67706063991328        1.23537179278906        7.63349909814926     
   7.22061682662127        5.59271951147648        7.64975113787631     
   3.10916728698497        5.54360142064711        7.67557537894356     
  0.790717250981178        3.36331914557171        5.61702708839540     
   4.77457340497815        3.41715900050941        5.67825042272169     
  0.862169387454599        7.49187745359121        5.65519949056540     
   4.88862609992204        7.65825087145012        5.77513634351621     
   1.03726167361612        3.24797694598392        1.80276279589110     
   4.92274429826923        3.48912042854853        1.74449991077559     
  0.963796517567891        7.17365348766624        1.84876412855300     
   4.97101962992968        7.39788643586954        1.76069997205595     
   1.51963043807830        3.37308564063786        3.66709717213004     
  0.911497970233505        1.47888250450352        5.54794028259623     
   6.58817355841925        2.96554489014878        5.70529627549749     
   4.72146441730361        2.98110754220736        3.67761815199547     
   4.59341752323485        1.68415486512659        6.41638785969682     
   3.03831839739742        3.94155619423771        5.92472535650668     
  0.812790126018494        6.92016735300579        3.76645905992097     
  0.629123437829004        5.27701916784602        5.70551235414138     
   6.76206267664707        7.58542804276520        5.92550815601797     
   5.03610183098129        7.79318845684391        3.79114476566708     
   5.08998914722636        5.30599899086254        5.38257889423879     
   2.93185211035666        7.53816236424063        5.41129618830452     
  0.728226043926138        3.23300097913961        7.59779617614656     
  0.744079653802245        1.30790879255533        2.11368236834872     
   6.91447139631254        3.86591899644416        2.06415023873892     
   5.33653979016414        4.01918298722439        7.86029832488192     
   5.27947034091904        1.48326520608480        1.56255507440041     
   2.95073558155933        2.83353858769490        1.37873777331796     
   1.23217016135433        7.42896174318616        7.93747293237284     
   1.39284987537256        5.12900243119151        1.55817318135653     
   7.00907912644314        7.03113981203689        1.68210256820916     
   4.62772541175539        7.21218780827211        7.81380667538896     
   4.54366722015219        5.35373310790364        2.18400375219555     
   2.89250696781899        7.69530421059970        1.90814943133873     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.780514538594     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.38000809876194      -0.743965566547724       0.123762848304304     
  2.598261708091520E-002  0.281673078371382      -0.801488655443453     
   1.98955706024157      -0.743576808429335      -9.211690223456108E-002
 -0.649984744058055       0.957000012158505      -0.880855061483919     
  -1.05515486930658        1.10228394802658      -0.406610071851721     
  0.276467343474133       0.276656967956971       0.460227266561767     
 -0.847493887425548       -1.63130664407514       8.630376749063427E-002
 -0.684034139010899       -1.41144584494396       0.766139249816558     
  0.534537618997854       0.109168673462929       0.311827715430969     
   1.39645755852485       0.346673191367321        1.65606438773811     
  0.172834834198761      -0.195402008299268       0.449172262348076     
 -0.893525848856054      -0.396178908745274       0.226701847143681     
 -0.260405994401152        1.09847856959252      -0.775828587757142     
  0.418225498373858      -0.266296932776931      -0.832325014848370     
   1.35836820182579       0.902001514062328        1.28869131595901     
 -0.995247064396472        1.17772637621598       0.693268813334038     
 -0.581352329364818      -5.059478487655333E-002   1.33489844222759     
  0.647918271492274      -0.625869700210443      -5.243887921775286E-002
   1.40897959481815       2.763981185955510E-002 -0.994103377627154     
  -1.02898046825554       0.241812326613097      -0.691443579719015     
 -0.345873569315579       -1.71096181656431      -0.336515766465261     
  -1.47594034376523      -0.345567573086631       0.279371994522616     
  6.856165791967735E-002  0.398669324765236       -1.36971466803628     
 -0.230801853947435      -0.485340194831723       0.462691590200873     
  0.480834651071282       0.555557854639934       0.643704634103585     
  0.587809638803051       0.251531060654942      -6.895904992286636E-002
 -0.400904799455511       0.778568289929069       0.169008898298647     
  0.504615349073491      -0.476989534195843       0.990686717565181     
 -0.740008288398145      -0.822904826566982       0.696075261412200     
 -0.942846974405318       0.953614855744157      -0.580330605524864     
 -0.483401846535206      -0.728328871537069       0.574717329749902     
 -0.822230261346402      -0.244009261825710       0.957095825085520     
  0.740251176948044       0.226094249250503      -0.659792225799546     
   1.17449001495994       0.517900624354094       0.251705550776403     
  -1.07362621363701      -0.170740303623163       -1.73883530829685     
  0.215737503381764      -4.215212309305813E-002 -0.383920043224824     
  -1.14876423142306       0.444750636400042      -0.674246184155248     
  0.685048590694133       0.552079118985689       -1.43516768604049     
  1.323537030093120E-002 -0.150245948776712      -0.180040484530267     
  0.591965461909284       5.031359832138005E-002  0.529697522735235     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.2023156228961       -14.9584062492222        2.43595565451909     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.92244821959872        10.0422017933464        2.37593693497504     
**************************************************
     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
--------------------------------------------------
  4.471120964971262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94290441037777       9.759044475141668E-002 -3.098675363027835E-002
  5.089382977197721E-002   8.13668748999495       8.320548269744718E-002
 -4.129687478428629E-002 -4.497940938002349E-002   7.94880192536285     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.61543842051671        1.67768393956181        3.64436453543415     
   2.74270323223897        1.17103275857138        3.64112482679218     
   6.57548151069874        5.76501055671331        3.76014076144151     
   6.89608134206616        1.48369437431968        7.72529479024370     
   2.92574636119317        5.24598231239683        3.90308809677996     
   2.69063508353884        1.23097236520368        7.65306026818550     
   7.22919339496540        5.60177968535702        7.67952834960807     
   3.12032445157354        5.53689316557193        7.68237866369935     
  0.792564582510438        3.38818833731178        5.58661373324510     
   4.78161121853676        3.43261513155991        5.67660609145392     
  0.861446713681992        7.51494073865516        5.66228424996520     
   4.89950279983887        7.66755119975244        5.76242879747472     
   1.04233529864341        3.23213834009571        1.80574468509979     
   4.92201995794160        3.49617701846769        1.72830893194415     
  0.967152797332824        7.20291412650057        1.83678515439797     
   5.00118459909322        7.43082011816381        1.76499256483960     
   1.56536105973248        3.40040935477480        3.69732819728159     
  0.881589024446785        1.48252830040483        5.57512950357534     
   6.60855490870529        2.99019307536135        5.72461886500062     
   4.74278807137305        3.02792084165204        3.70373412194533     
   4.59522282324654        1.67832552438707        6.41757769781095     
   2.99060687724752        3.93765629592601        5.97586065816441     
  0.777640852460106        6.93714892087247        3.75835317340013     
  0.651615547509638        5.28542471252384        5.68289422133293     
   6.80515488038088        7.59140827987509        5.93607278892348     
   5.01255213159517        7.81270942913069        3.81497955923527     
   5.09303023712179        5.30988302522431        5.40310480842574     
   2.90649694813984        7.51680979869873        5.43490603457458     
  0.723171558538051        3.18074502451650        7.62871977437295     
  0.692837914564881        1.31059812130100        2.09823309576422     
   6.90926305156068        3.89188290889628        2.03866696341768     
   5.42012898747635        3.99182675558854        7.87498393247269     
   5.31001882948088        1.44974816114760        1.56202426763679     
   2.93515721467760        2.82765645436314        1.39293617250271     
   1.24456742355862        7.40770250252292        7.93014241486418     
   1.38271499882873        5.11008377582996        1.53413815476632     
   7.04999092865331        7.00723979452313        1.68152350740892     
   4.58117947053677        7.19141120819799        7.79457799760083     
   4.55469115682984        5.33659365805077        2.20327950834289     
   2.90205315369105        7.64701732981314        1.87920598942995     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.598783567577     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.05502051819357      -0.614996263153848       7.592188366793166E-002
 -2.312167445660259E-002  0.174046198538555      -0.742301248246091     
   1.96013431638090      -0.929246264671227      -3.837546079145876E-002
 -0.555870858346854        1.15146894746816      -0.873584082665966     
  -1.04104438792306        1.26599396622062      -0.236479678177870     
  0.167995895731954       0.195337646262726       0.288920611721034     
 -0.574998458658443       -1.84324646029204      -6.715785082878119E-002
  -1.05894952720517       -1.34347144595493       0.827858488237340     
  0.538893621273192      -0.185621683013705       0.965371092160601     
  0.871787727923319       0.168758538892616        2.02344456436674     
  0.240566951586036      -0.389792566866230       0.289477339609913     
 -0.894094855760741      -0.514506285248201       0.742286502997948     
 -0.441585897057910        1.54389169432831      -0.880546728305858     
  0.703255801261062      -0.367111414992344      -0.441575257623705     
   1.47655505484558       0.585870869563427        1.33076962474244     
  -1.12813001753299       0.843722031624452       0.232557502997658     
 -0.830176509796009      -0.548983397799614       0.696738118979332     
  0.758079370866517      -0.626544822250853      -0.369683225971441     
   1.16704920480722       6.008050999915961E-002  -1.15719540763231     
  -1.01971919973123      -0.150012943000186      -0.828418982893012     
 -0.270668610773446       -1.40834952191064      -0.527375652390752     
 -0.336142210281544      -0.562147553724079      -9.899993109392242E-002
  0.232988656594976       0.568728948097348       -1.17440435725803     
 -0.426185176016734      -0.420518787902985       0.562117263046284     
  6.440955761345374E-002  0.546291548296065       0.535640495808479     
  0.706721373468738       0.320236117516905      -0.175494514642501     
 -0.443106645910870       0.799784407806343       7.355001268201118E-002
  0.536615844256270      -0.192397332435466       0.657789818128163     
 -0.757339890945100      -0.706327571755029       0.535566581917848     
 -0.594387933995680       0.844704516890933      -0.309045262176446     
  0.289914012019987      -0.823699866355417       0.894104739081081     
  -1.23759384181857      -0.280193741172611       0.689805456412804     
  0.521817978720986       0.305761208376163      -0.446444909516485     
  0.976105778425108       0.279044333178197       0.320341500317381     
  -1.08090797324057       1.847265607943076E-002  -1.79569229812127     
  0.256081331141048       3.342472768590814E-003 -0.230539309892194     
  -1.50234364789080       0.554411508028420      -0.663120711469709     
   1.24920893270223       0.951943197538525       -1.24200495576303     
  7.759815537756234E-002  0.268124862376527      -0.374382049859987     
  0.360862539569311       0.459642046626444       0.919872858801088     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.77266446254066       -20.1884119937978       -2.19225151682792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.07902222663549        12.0859207030965        3.76603591120788     
**************************************************
     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
--------------------------------------------------
  4.471120964971262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96229944424949       9.654225329438744E-002 -1.492448811420737E-002
  5.104799774123186E-002   8.15051073173116       7.022475890296631E-002
 -4.133928934378233E-002 -4.502560614056496E-002   7.95696585868640     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65562728716399        1.69758850524284        3.66140463983439     
   2.75901119936913        1.15465657611060        3.64110937618660     
   6.59709461607344        5.78670344335471        3.75550972227797     
   6.93264738582818        1.49820737591324        7.73783477374266     
   2.94524145447065        5.25154270260600        3.88894053988300     
   2.71321883258909        1.22512339011817        7.68461435888594     
   7.24219284532960        5.60960922276441        7.72357163617743     
   3.13484422777130        5.52051190979989        7.69458049809746     
  0.797794976693902        3.41904006229562        5.55017920591368     
   4.80139944069102        3.45569165518369        5.69488631739162     
  0.864431165854256        7.54839126865139        5.67290057042063     
   4.90981078395989        7.67563766971330        5.75133212077621     
   1.04467678039965        3.22180478472231        1.80538501474100     
   4.92974022175141        3.50363010301491        1.70442635123324     
  0.985887822482637        7.25009085910249        1.82869570608457     
   5.03560855315087        7.48552339915669        1.77087031095629     
   1.60848032377907        3.42555124104912        3.75279611593912     
  0.855427224022376        1.46695351046661        5.60326912495996     
   6.67224845886475        3.02549296296745        5.72841048858045     
   4.74537340044856        3.09611731753512        3.73632632761923     
   4.58746877206957        1.63555601547346        6.39882624054078     
   2.91100862249224        3.91194756213406        6.04832561493998     
  0.734867755752422        6.97890564818249        3.72329887146310     
  0.683487281255458        5.30351868917640        5.66648832421617     
   6.87840724366402        7.61297224872040        5.96090757768872     
   4.99952019498814        7.84996525202042        3.84825812076146     
   5.08851162083755        5.33472481810676        5.43842410525602     
   2.87748834154415        7.47344055705083        5.48642896624481     
  0.698130075403814        3.08318249967134        7.69548348667542     
  0.598058328140998        1.32306554953764        2.06393410348088     
   6.91967775913093        3.90835535581590        2.02980073768912     
   5.51966004384502        3.95159624313663        7.89679660758411     
   5.37025712001618        1.41046695200812        1.55294232763274     
   2.92202180146800        2.82115252748070        1.42459257438153     
   1.23027590279802        7.37521143136606        7.86128634767156     
   1.37218536418375        5.08428884384034        1.49008263564056     
   7.07438708040259        6.98475746283725        1.66233975600657     
   4.53975376095073        7.19073358640897        7.73667975970068     
   4.57448119690323        5.31246545229377        2.22354123679088     
   2.91853885050737        7.59533550184487        1.85949185314670     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.562055488423     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.490953766403599      -0.417362807320313       4.205144443676219E-002
  4.567501632654095E-002  0.212674023338678      -0.433667587893881     
   1.68998189098975       -1.06834839403181       7.375409401593930E-002
 -0.498938754554132       0.998373369232499      -0.843127782876468     
 -0.850712894501040        1.26752974484429       8.501978569608243E-002
  0.104303100614590      -6.211448605331535E-002 -0.143471042069410     
 -0.325603250921761       -1.80998199636954      -0.304665636368034     
  -1.23371388266817      -0.967738300210878       0.745263241906107     
  0.333356770449174      -0.510588646325685        1.61229709946149     
  0.256518772758561      -0.236135519446898        2.28127811758657     
  0.389899939364126      -0.864073226630562       3.517189836617804E-002
 -0.752626976622529      -0.594038441090875        1.42533115153180     
 -0.601391556229631        1.83965399471007       -1.03760317289892     
   1.05372595099920      -0.623060214859041       0.176389211517073     
  0.858883604382843       0.214674764012056       0.412907827999912     
 -0.989498979938289       0.404086098660584      -0.356480355687203     
 -0.993882173867967       -1.04870790163721      -0.644765612389533     
  0.928662279939758      -0.309065833270661      -0.686338746993918     
  0.676517430408253       0.209924171295828       -1.15301074083016     
 -0.765377445422900      -0.720057369046067       -1.38912903054329     
 -5.131410306020937E-002 -0.710686271034007      -0.728482400076939     
  0.876952102554275      -0.684505169004497      -0.430450294153428     
  0.412874167908108       0.778721620750973      -0.124738111221252     
 -0.671269159179882      -0.484959867330204       0.469019157177286     
 -0.105874185117229       0.426941725467854       0.281730650897453     
  0.723724672831609       0.396199818249564      -0.200692065888773     
 -0.421322744314690       0.768844021057467      -0.106634953357130     
 -9.873198825841031E-003  0.122780163566828      -3.999396121475565E-002
 -0.490723504448114      -0.507170397919789       0.772277538655140     
 -7.145643686963061E-003  0.778684655521533       1.703038224022460E-002
  0.796002574119724      -0.803567501516784        1.23530834799990     
  -1.64640146440625      -0.345085480390383       0.540842521815618     
  5.237216111029414E-002  0.600850189419744      -0.123688197548221     
  0.839726790403899       5.354854166779844E-002  0.405257353182053     
 -0.815296575203505       0.304779443278507       -1.12191344505651     
  0.270685251393248      -5.541127825462049E-002  2.414012488703397E-002
  -1.03500393734086       0.644612909962504      -0.374118886179718     
   1.55144058201719        1.17448128695754      -0.903522275528530     
  0.105028949494407       0.753003054630484      -0.607586107757445     
 -0.212736220935415       0.879951608454905        1.11864245224708     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4043603770143       -27.6373589820216       -6.87741556467913     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.189287204777627        14.6994441601387        3.54648300448978     
**************************************************
     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
--------------------------------------------------
  4.442345148572391E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00479908318319       9.424291368650752E-002  2.547070119755791E-002
  5.139230965626247E-002   8.17669872349054       3.550778504807584E-002
 -4.142943909803413E-002 -4.512379474982057E-002   7.97431783856131     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75316083471910        1.74296979024246        3.70162059358042     
   2.80114695186750        1.13158517690949        3.64577472707393     
   6.65639476378645        5.80894335808617        3.74932079813735     
   7.00825086565850        1.54178993254227        7.75071120187833     
   2.97801063371719        5.27348050976435        3.84769001637724     
   2.76772130919537        1.21299576607879        7.75855412906020     
   7.26907680933410        5.59342119082763        7.81766386239755     
   3.13808860568808        5.46867033072526        7.73020442328567     
  0.818017795400571        3.45558412787203        5.53119119264732     
   4.86811556832615        3.50137743917651        5.81049761068558     
  0.876573707430467        7.57935254755387        5.70282277002804     
   4.89710689955039        7.67408874275231        5.77336337994623     
   1.01913732800766        3.26175063872217        1.77687960688100     
   4.99145121462039        3.49754024826317        1.65898321634197     
   1.05072216808944        7.35589781912530        1.79869766276205     
   5.07728142473971        7.61092892561811        1.75550702962917     
   1.60642961818124        3.36473205042501        3.77089281490938     
  0.912832660513225        1.40223082808527        5.57134375344231     
   6.85936136305533        3.13588480713439        5.60880930027357     
   4.64920867605028        3.17714637793858        3.74636453903551     
   4.55358886530905        1.50458876594587        6.23416689256309     
   2.87915973909935        3.78034625791013        6.18897648647943     
  0.708321488330317        7.15379677058830        3.62836054442247     
  0.701780181394167        5.33724183959374        5.66149556937404     
   6.99237339977798        7.70366746881814        6.03901616820673     
   5.06112632771638        7.97613204098261        3.86768400077233     
   5.02015051288164        5.46141152104190        5.51978033092033     
   2.80580303675314        7.37535487038624        5.58000089466266     
  0.632282419872528        2.81795052301891        7.93164267834266     
  0.407326017666897        1.38053479796981        1.98418276307290     
   7.02393680079569        3.84485659394137        2.19224770071223     
   5.57570962263920        3.84550110138059        7.92000941385718     
   5.50552866964865        1.42673019472142        1.53154576575392     
   2.97898799846247        2.78824272578587        1.51847923857259     
   1.14039023750464        7.33003656464476        7.65705569441941     
   1.38677642367349        5.05691960723865        1.37943812783325     
   7.02676363166644        7.00837080888842        1.59945825364677     
   4.60736874936822        7.29852141852041        7.57538095038392     
   4.66054762215303        5.36680598893920        2.18467595095914     
   2.94464134764248        7.58370396045300        1.91083602520315     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.249269620501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.310178176346718      -0.570924360393532      -0.199864377925823     
  0.302140904183036       0.972077419878748       0.673498959916758     
   1.05742834567449      -0.700265911410835       0.224085509250017     
  -1.76189994743299       -1.17587574924212      -0.706157945798821     
 -0.332988811790783       0.265028843278865       0.257255444431414     
  0.250615457449863      -0.106240949636812       -1.04773506748099     
 -0.393495589685098      -0.862191227804130      -0.898082346497709     
 -0.330059091479250       0.529170341604142       7.949881424988042E-002
  0.269766067337296      -0.992977490509051        1.48842590948732     
 -0.146846947529918      -0.760552544870668       0.532616432096677     
  0.181849137704761       -1.07219192710403      -0.434214771534461     
  4.736398653433491E-002 -0.140373882928813       0.244087760888869     
 -0.427834255658442      -8.113421260561510E-002  0.276026764529136     
  0.220795593297441      -0.702258521756864        1.85979210841900     
  -1.42943142521775      -0.210283868211655      -0.969361004818817     
 -0.701751652986232      -0.189800646896691      -0.568045950204087     
 -0.425564817076846      -9.286243084258877E-002  -1.94754091026341     
  0.856267586633046       0.912442480943785      -0.362340105140829     
 -0.300469565007816       0.659108267352109      -0.127225019054459     
 -4.878099940889544E-002 -0.599953350890870      -0.776416656166704     
  0.177066648499955       0.838931330749304      -0.317187697736946     
  0.780244748074424      -0.232824524474350      -0.220955328652086     
  0.328272955937281       0.167573251046711       0.653406598458912     
 -0.610484820396850      -0.875490679807506       0.155791027760113     
 -0.183665337461474      -4.746270348859739E-002 -0.137794077034772     
  0.363119416743912      -0.127896382705467      -2.557434173261794E-002
 -0.141691989689732      -0.255828674795850      -0.485948649850649     
 -0.104244501468472       9.777051370949284E-002 -0.950229726868017     
   1.47516024533095        1.72106595243062      -7.578518283486299E-002
   1.24746715789375       0.107523324590252       0.334730254345286     
   2.04072574210980      -2.732596632848340E-004  0.904484159499177     
 -0.839960271480955       0.141904410013492      -0.640815128850594     
 -0.760075729549824       0.759912942538634      -5.316844436127812E-003
  -1.31930946125265      -0.312495326665537      -0.137043859112740     
  0.250884562747085       0.409711934799340        1.84573035053793     
  0.120962196528656       0.461197229111939       0.112127217361899     
  0.612706121277937       0.465977504401734       0.288847909155061     
  0.264496024413825       5.546222193866224E-002   1.44228457920334     
 -0.147804028449875       0.641738765711658      -0.557535868640900     
 -0.141185207971224       0.910626052058778       0.208710812799245     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.5894078537548       -49.9908902449189       -11.1984701212728     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.35866987403803        9.31433150384025       0.726990564885194     
**************************************************
     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
--------------------------------------------------
  4.442345148572391E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01403924018614       9.176679470721351E-002  3.626038828695304E-002
  5.148049403718602E-002   8.18239374687029       2.537877038276492E-002
 -4.145309751473578E-002 -4.514956284040839E-002   7.97887159884572     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77970365550173        1.75314165961837        3.71231793087902     
   2.81183358793425        1.12802032732546        3.64848596300104     
   6.67407829286035        5.80691954838630        3.74881677986815     
   7.02510645641303        1.55144773541867        7.74964620083087     
   2.98311192289915        5.27893720640291        3.83653017804715     
   2.78317129201843        1.20773473346169        7.77710414355860     
   7.27588074529505        5.58058588204633        7.83821790227914     
   3.13257015740007        5.45241620156500        7.74263112315311     
  0.827405392031815        3.45509480262215        5.54460793987510     
   4.88586306213301        3.50638878981823        5.84693559257270     
  0.882614629203345        7.57428988280190        5.70951881394132     
   4.89384714172717        7.66984793209685        5.78776120093066     
   1.00441711600413        3.27956055591439        1.76972111585707     
   5.01540982238392        3.48609121472177        1.66030883873280     
   1.06046871212399        7.38030946325228        1.78099793566820     
   5.07928148556919        7.63727493898194        1.74183022409785     
   1.59214471246385        3.33181907303516        3.72061632025116     
  0.960252776454434        1.39376938617020        5.54196568967395     
   6.89722665614355        3.18261086687506        5.56243262393131     
   4.60942024519365        3.17863906418120        3.73578724460277     
   4.55082977041011        1.47743186255967        6.17231618698113     
   2.90201599025389        3.73381160568604        6.22239240785717     
  0.717690312362821        7.21499779939802        3.62711594147738     
  0.683070867680401        5.34869167675614        5.66964651559482     
   7.00288441085639        7.73178438788495        6.05431348863196     
   5.09467244841506        8.01091923027912        3.86798485201447     
   4.98697305626097        5.50395795463616        5.52981324007639     
   2.78805593069320        7.35092253880269        5.57718074977431     
  0.645325743397706        2.77387038134488        7.99026771622821     
  0.380601242252872        1.39537944692171        1.96763775268451     
   7.06745987207578        3.81245088611697        2.27466034450192     
   5.54616424286589        3.81904079959620        7.90543047599662     
   5.52091414749656        1.45637973851086        1.52991527113561     
   3.00316450350775        2.76937445413059        1.54502525954257     
   1.12349554443396        7.33703265277700        7.64180334195613     
   1.39831723129653        5.06628893940801        1.34544597444147     
   7.01362118606959        7.03478200187311        1.59288296037885     
   4.64433538641219        7.33822200790522        7.56661889006396     
   4.68539592952480        5.40419718620094        2.15179468335652     
   2.95030957843071        7.60359964648037        1.93665396824276     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.263587512920     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.357216184704763      -0.934849104959026      -0.192650386161362     
  0.325895229417053        1.15286290417795       0.923563416215822     
  0.897440399222037      -0.363517174890725       0.350847691239498     
  -1.98966133922001       -1.66296450925970      -0.708250680570117     
 -0.228892109702532       4.239776274123140E-002  0.209757840334334     
  0.325275098886829       1.456128222487421E-002  -1.15830092932529     
 -0.437839987650283      -0.409940359856037      -0.936146882774480     
 -4.167013268010631E-002  0.819658731759142      -7.423134450080471E-002
  0.588294673573832      -0.995476069920810       0.962783153180908     
 -0.295236165393183      -0.783414680028212      -0.105311276091029     
 -1.205240374486195E-002 -0.915794127111826      -0.627879261367776     
  0.286605873080717       5.633309641585171E-002 -0.555195628156646     
  2.937949341886249E-002 -0.732026186713073        1.18969646367741     
 -7.253715145944803E-002 -0.526826469873278        2.13649848089381     
  -1.65870079518350      -0.150101754820651      -0.709781585393959     
 -0.606465382171679      -0.185063260245301      -0.363512012375255     
 -0.450366111105733       0.442658981787130       -1.24216330832755     
  0.633708001658108        1.20524431543559      -8.594872518571213E-002
 -0.439937312248369       0.676282483282618       0.256704717171245     
  0.234616881453763      -0.275799525814458      -0.542320088125314     
  0.157843641577406        1.10688252496064       1.900966152201519E-003
  0.430232033092384      -3.942372644382869E-002 -0.231238879971608     
  0.181422230928611      -9.781401321524857E-002  0.396244088639670     
 -0.448533115830046       -1.13695645005853       0.155979907063628     
 -3.722894612055132E-002 -0.132367636122368      -0.117361976163413     
  0.253034317160193      -0.386577099494326      -2.096354141820945E-002
 -2.940978649726492E-003 -0.638046351435520      -0.538837904314847     
  0.109098271560506      -3.152162463702408E-002 -0.856598045468323     
   1.51317229477605        2.08247374899937       -1.02358931647171     
   1.32416622097908      -0.100710838651092       0.368827391546178     
   1.59499380874270       0.419445963904205       0.322562925081695     
 -0.383159128716229       0.273306127723707      -0.605636460503294     
 -0.776893318535047       0.653944112384862      -9.252489454881609E-002
  -1.48118840140980      -0.217997952727272      -0.491437912290991     
  0.412223620223743       0.368853833257759        2.17316670116575     
 -6.548477542844161E-002  0.504197936617493       0.167668584542644     
  0.919645786621329       0.200043013450982       0.252043440739118     
 -0.170182460717949      -0.251114448959209        2.00805046606362     
 -0.190340209226001       0.219730269151325      -0.447238409222340     
 -9.412120683319015E-002  0.724551041487993      -0.133566660801722     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.8115804091279       -56.1170801286723       -10.0490206724396     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.79938110121886        9.11428143979749        1.54404700597204     
**************************************************
     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
--------------------------------------------------
  4.442345148572391E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02254614830051       8.953977977990332E-002  4.784554366195833E-002
  5.154521303977490E-002   8.18568987666057       1.686498945781138E-002
 -4.147446060172562E-002 -4.517283092159458E-002   7.98298355520734     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80618552536478        1.76143610779430        3.72259592730071     
   2.82220667503179        1.12662994458292        3.65410188824590     
   6.69236601067768        5.80163496923832        3.75095209789652     
   7.03906885573883        1.55788208544336        7.74776207781175     
   2.98723360484191        5.28268397634591        3.82696322187771     
   2.79810855665831        1.20238991052983        7.79423857481558     
   7.28068254518792        5.56550144264889        7.85797306067339     
   3.12440523749478        5.43680156896595        7.75642851133877     
  0.841764499215437        3.44717686214694        5.56472787577188     
   4.90382317918152        3.50821995050971        5.88240494344079     
  0.887602807839564        7.56249859410869        5.71557971789654     
   4.89293713325620        7.66466449092935        5.80266456510630     
  0.990492807256846        3.29365687827738        1.77166763362177     
   5.04073827731137        3.46958194967469        1.67308622078235     
   1.06012142664533        7.40191155223137        1.76034815573011     
   5.07796014853085        7.66053576524827        1.72727185365723     
   1.57256435918642        3.30356840559365        3.65751911467672     
   1.01714479426169        1.38906357116948        5.51074741460646     
   6.92698284118209        3.23661203534221        5.52446295638506     
   4.56938776252092        3.17730498316263        3.72495974230415     
   4.54703484460604        1.45203150388997        6.11253857888424     
   2.92786002695592        3.68506991061094        6.25380243685748     
  0.726166408273568        7.27713140475704        3.64402268772825     
  0.658821569214928        5.35389914315503        5.68217727250242     
   7.00520871471536        7.75743184363086        6.06976778786503     
   5.13248456117435        8.03908195796644        3.87091950469434     
   4.95764314027282        5.55047112952267        5.53443495143674     
   2.77659553454387        7.32416129360728        5.56116779592173     
  0.714971109558892        2.79959058180234       4.177748899874793E-002
  0.368258445988280        1.40329638664264        1.95532769702321     
   7.11778868824002        3.78374424731408        2.36208569370752     
   5.50648285926859        3.79528540868163        7.88226939828531     
   5.52721642053669        1.49174583476803        1.52889154081576     
   3.02284596329983        2.75052248753005        1.56486223108407     
   1.11623267863240        7.34610964912726        7.65342018869027     
   1.40905297851530        5.08772007554206        1.31456357952877     
   7.00734416696401        7.06451744572029        1.59262628670325     
   4.67936484157422        7.37072138766289        7.58676393613538     
   4.70749814932384        5.44141122369821        2.11210355559470     
   2.95911763440037        7.63114191172989        1.96581295510960     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.197136743664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.376380805051229       -1.34693849803308      -9.618359969434133E-002
  0.367939121835520        1.26076371094447        1.10969897913362     
  0.717403730966932      -1.310646471882092E-002  0.498364421452223     
  -1.93216754119460       -1.85297260136618      -0.614977611331347     
 -7.229864173405516E-002 -3.524473743468972E-002  0.132963530876643     
  0.392793571301925       0.154331437187273       -1.19917295208423     
 -0.505931155731737      -5.687425715802524E-004 -0.930137987015954     
  0.262952584257382       0.987474332092566      -0.161791867816137     
  0.792760689289920      -0.933585687623721       0.482525978874798     
 -0.445919909121670      -0.797186507095463      -0.679769756751613     
 -0.158926178601770      -0.718900913699367      -0.698175541091468     
  0.432492180394044       0.195027201327348      -0.992083568754456     
  0.542769203843224       -1.12098173247114        1.66182809545032     
 -0.411302357321115      -0.209312389330779        2.04656582049421     
  -1.62349489984989      -6.974970565053774E-002 -0.191020600970776     
 -0.485225518386553      -0.218529128427644      -0.104941716063266     
 -0.438157714760614       0.873042614297654      -0.332018572115383     
  0.341313861769926        1.39225255125913       0.205274365596027     
 -0.569749783292922       0.555759383639639       0.538075831947202     
  0.521220371345962       3.451921808502401E-002 -0.345600438176650     
  0.139066300659122        1.13240359074268       0.292730629813413     
  0.200691868944084       0.143610063231063      -0.305314232261745     
  1.945856209544257E-002 -0.336360073806645      -4.721142868961213E-002
 -0.249328561257289       -1.31395038519342       0.192307938026595     
  0.286092691643203      -0.154701834971334      -3.407223240768009E-002
  0.153169190609908      -0.595938802330791      -8.954360946677305E-002
  0.124332808562620      -0.856432699061761      -0.598901155347223     
  0.168345547908486      -0.147236219430869      -0.658997840471598     
   1.17570727236046        2.07508514761842       -1.79757515426830     
   1.27244255550155      -0.194903888115701       0.317956120338465     
   1.06407782849781       0.821051131708068      -0.273842544727206     
  3.508551147203707E-002  0.348572193363926      -0.254917084032394     
 -0.650579899022607       0.484431572811493      -0.154619355824591     
  -1.54469031156452      -0.110105647663070      -0.778933528385268     
  0.477301344874921       0.379104525796117        2.02861805502262     
 -0.306401093062729       0.342300985189004       0.338862979213629     
   1.13126937708476      -3.843278061065583E-002  0.183746364408544     
 -0.473296868990570      -0.388617792200622        2.03612361864086     
 -0.206934986176743      -0.219560110605499      -0.264466068524549     
 -0.189628271781686       0.489812256533024      -0.452639545488505     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.6086597115813       -60.6375098358211       -11.3032145972096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.09439363037654        9.64373863625822        2.61630140355430     
**************************************************
     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
--------------------------------------------------
  4.442345148572391E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03129815953164       8.589647211866261E-002  6.073348143398805E-002
  5.159389440976610E-002   8.18617206471395       8.019472729419323E-003
 -4.149524187511566E-002 -4.519546530742209E-002   7.98698352435745     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83343943916185        1.76634324448269        3.73398308967231     
   2.83278226246030        1.12598184733053        3.66175391508734     
   6.71167459677666        5.79158735290670        3.75361198341654     
   7.05201597012654        1.55851065721605        7.74576713528695     
   2.99002709469583        5.28461075997640        3.81670858007125     
   2.81311795474092        1.19738266885083        7.80993807494999     
   7.28609207144348        5.54731936056820        7.87751654618646     
   3.11516792307662        5.42025441659288        7.77041131368242     
  0.862813003278194        3.43250239547228        5.58550269744927     
   4.92369204464318        3.50531092071156        5.91598451844310     
  0.890553361416192        7.54663816282444        5.71797744436384     
   4.89348811835158        7.65552739806684        5.81358159227176     
  0.979887562133265        3.30328605195232        1.77989017654390     
   5.06361762177034        3.44808749964729        1.69781585741437     
   1.05091650584446        7.42070386005000        1.73722706885588     
   5.07446166377075        7.67825360755163        1.71375715308750     
   1.54970650908210        3.29106780381528        3.59513047400580     
   1.07762702045649        1.39077871643534        5.48511036119975     
   6.95065853379082        3.29254909503799        5.49539732203867     
   4.54409383586850        3.17613563262192        3.71307167727534     
   4.54458452826526        1.42274500201873        6.05702983790242     
   2.94747371854500        3.63697931796702        6.28299304579974     
  0.740971253866483        7.33585575573019        3.66855824341315     
  0.633905644794344        5.35329360216255        5.69654969286133     
   7.00436021471281        7.77859282450278        6.08626950151335     
   5.17185992415197        8.05313012240057        3.87225196425102     
   4.93401909471690        5.59254495682745        5.53003325295033     
   2.76849866576677        7.29289613796919        5.53547480548683     
  0.751397239342843        2.80452815495889       4.177795487073228E-002
  0.376281852494677        1.40488042917736        1.94354634160742     
   7.16807783638765        3.76482241071867        2.44098353588685     
   5.46590446872145        3.77333476322901        7.85783848956682     
   5.52254130851415        1.52985172144646        1.52435942984973     
   3.02898564554910        2.72818411039390        1.56708401577694     
   1.11618359896286        7.36607529744763        7.68636884514832     
   1.41858230174024        5.11908596465290        1.29219602771143     
   7.01348341945778        7.09144017874081        1.59048027267306     
   4.70782958261452        7.39765919825907        7.63950673969816     
   4.72631058677148        5.47193652704635        2.06897290891146     
   2.97246004556772        7.66208834120916        1.99125607290357     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.150721510217     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.344883288736547       -1.61633686992047       0.103057652658314     
  0.381365620453497        1.37732743909033        1.23429659177471     
  0.514614159299509       0.216394719143469       0.714331485752917     
  -1.63545725330682       -1.72750383055481      -0.457594591908217     
  9.784565732094710E-002 -3.906949633403504E-002  0.109673878294408     
  0.405499872267029       0.324700799752156       -1.25399045240908     
 -0.554723665047729       0.187316048312881      -0.969427619538334     
  0.543250412180195       0.906557100508171      -0.283846005018846     
  0.793462175434359      -0.778979726200846       0.308087608384854     
 -0.366128944237270      -0.713545241357824       -1.11796442846269     
 -0.204805467111609      -0.536312947464878      -0.605916704668582     
  0.353789680945945       0.325837326295234      -0.838368097040671     
  0.958396549643060       -1.34000865546598        1.35306227113096     
 -0.741800981175906       0.282561807759550        1.58615926448941     
  -1.35219446686897       3.273718609272024E-002  0.406337841444086     
 -0.328561640234919      -0.286989206123514       0.175226549753429     
 -0.244813731516717        1.08637186784363       0.549235874358184     
  5.901609983860980E-003   1.37275100357113       0.448105858612649     
 -0.276604884018655       0.305760126004618       0.630641185248307     
  0.700592116439700       0.270607559102088      -0.175881584338708     
  8.821441599771604E-002  1.646139986692044E-002  0.440228190506885     
 -0.307578698151380       0.335224597806592      -0.384039768936402     
 -0.164121599957360      -0.544425022259229      -0.503380061349740     
 -5.201648332506609E-002  -1.26633720726899       0.252359870742386     
  0.458184375318628      -0.140132126790782       3.007315095293918E-002
  8.221702581413505E-002 -0.722426713627301      -0.283253262718200     
  0.273191857985685      -9.096617847394926E-002 -0.687853261412874     
  0.301936926095533      -0.185359301790389      -0.385248146446838     
  0.582154472927206        1.85832541064242       -2.05135124745729     
   1.06743428615112      -0.144377884084009       0.227497140691922     
  0.530536687208238        1.11743462299667      -0.799988102587476     
  0.361414195356321       0.382450021353174       0.341918059788369     
 -0.391924974155473       0.153140583198711      -0.131678851925252     
  -1.45088583578626       7.881882911352087E-002 -0.825009825724282     
  0.457213824692722       0.393427127381785        1.44958849605877     
 -0.563669324139729       5.455766445867130E-002  0.589029482817708     
   1.12073210154580      -0.143142097121077       0.192727376698708     
 -0.593538708671140      -0.410586476362565        1.36974264299844     
 -0.193574959070100      -0.600703213014832      -3.091800119638395E-002
 -0.336250711568788       0.220508004975145      -0.714282659084923     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.2379842963518       -61.0303593765913       -17.6800978707944     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.80944080860186        8.52023107101833        1.22090920092255     
**************************************************
     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
--------------------------------------------------
  4.442345148572391E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03877312583358       8.289541258993990E-002  7.647392069761541E-002
  5.163302328184666E-002   8.18601615811270       2.452731678571629E-004
 -4.151960228197082E-002 -4.522199798618533E-002   7.99167240335657     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86038850687875        1.76958621499561        3.74816742572386     
   2.84395622618100        1.12752907726563        3.67257012617336     
   6.72990739724266        5.78157483352975        3.76116359788331     
   7.06224939546824        1.55601682330632        7.74567120731948     
   2.99241034698204        5.28664018054570        3.80807861111151     
   2.82775253905851        1.19378268639493        7.82564680045425     
   7.29109498938454        5.53067836963424        7.89863675692891     
   3.10619130639215        5.40494050842538        7.78673769334380     
  0.888207266696865        3.41332336202993        5.60753608588093     
   4.94104505235903        3.49987261457591        5.94917423153781     
  0.890418634925241        7.52767532535862        5.71868451195306     
   4.89485948245765        7.64681563668110        5.82577541421841     
  0.973580945325922        3.30899902308709        1.79456237135435     
   5.08052034857119        3.42878321040439        1.73389757034167     
   1.03338070769979        7.43858027936607        1.71685128484043     
   5.06843242211356        7.69409036464697        1.70486949030785     
   1.52686219207213        3.29613353997222        3.54946448174061     
   1.13818284704495        1.40230837965897        5.46695170349953     
   6.96221397483780        3.35417569227601        5.48061389466235     
   4.52710471905920        3.17946397633360        3.70552955481561     
   4.54291758546048        1.38926633337275        6.01230360478375     
   2.96236132390808        3.59649326081607        6.30901665844251     
  0.756595595918392        7.38890644741193        3.69777274414723     
  0.602754901927888        5.34620268512797        5.71400564439848     
   7.00714857152306        7.79716588539888        6.10847260688162     
   5.20567105945295        8.05952240395425        3.87521180368846     
   4.91684283836741        5.63121124270213        5.52101046052799     
   2.76464114414673        7.25852159404289        5.50899309488533     
  0.749226335976350        2.78924608166204        7.99748175054917     
  0.400496185884424        1.39776306093753        1.93357220704659     
   7.21448580815142        3.75960921029813        2.51340357504786     
   5.42711651061006        3.75704911140537        7.83587895379551     
   5.51447573726847        1.57023073226360        1.51762471489318     
   3.02553139633778        2.70905632138612        1.55948075812524     
   1.12268892542760        7.39549957110585        7.73599839321014     
   1.42433089334278        5.15559444430284        1.28131511067999     
   7.03392696399469        7.12034119509458        1.59486084681559     
   4.73020823147924        7.41789900624695        7.71712700996011     
   4.74225698734265        5.49247106385726        2.03307722978012     
   2.98785217330892        7.69693725076807        2.00700464439017     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.091186635727     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.301694470420013       -1.79911008002846       0.358236390829663     
  0.391929874395491        1.37124240831499        1.32578577198609     
  0.355186170707194       0.418980463552440       0.963603857715796     
  -1.19333207888092       -1.51456830860923      -0.316600490001198     
  0.220746212387962       9.334810043915003E-002  0.168972526050313     
  0.327178029753103       0.431992029607282       -1.33486012451471     
 -0.556042050798040       0.290219486063378       -1.04128908877799     
  0.748026337208881       0.775204529413416      -0.429652089176753     
  0.679371462808011      -0.509521846040214       0.315232009739233     
 -0.268091604894409      -0.617655834638007       -1.51845827034383     
 -9.437386653002178E-002 -0.350087674149652      -0.449828396299427     
  0.276217266180560       0.365848516014221      -0.613462076409158     
   1.23025770120585       -1.46179442228877       0.266819404327936     
  -1.02409810231856       0.877465055390163       0.938064946960443     
 -0.947729687115518       0.133000737031004        1.01751280204309     
 -0.116952999153870      -0.392967816058966       0.559470180482090     
  7.605844905332269E-002   1.10957376647048        1.31990481845195     
 -0.341001246839782        1.22905061911700       0.624075948634411     
  3.115696933204865E-002 -0.107641630374655       0.603395468786542     
  0.802225245823777       0.397455564873818       0.127277673967241     
  4.877757871231311E-002 -0.471529952170475       0.593124847113520     
 -0.725092826224814       0.532410427859342      -0.442162703127506     
 -0.351847717375511      -0.701183199706935      -0.909655924382872     
  0.147876111850531       -1.09940878005268       0.323582499417894     
  0.716303835639947      -0.110529914948322       0.130015293166380     
  9.119435175999366E-002 -0.749149122449818      -0.717398991645791     
  0.387813236151785       0.136121584741060      -0.712838610257676     
  0.158818284706373      -0.229860900450898      -0.124776794706127     
 -9.274190318884248E-002   1.55500436369822       -1.59021283503529     
  0.784774799288749       0.158511409943285       8.703520138057705E-002
  4.168771398154917E-002   1.21853376633571       -1.24048236308892     
  0.580921571303934       0.391419681598249       0.879530616306106     
 -9.023803699390368E-002 -0.276871567409156      -3.046324432387804E-002
  -1.29247213081799       0.328595242304545      -0.659916648390181     
  0.411443642900963       0.376655298823496       0.595028826985775     
 -0.778762114877122      -0.283743738237758       0.859177603656050     
  0.843495518405950      -0.179017459467959       0.200511137228149     
 -0.618648471027444      -0.378428903156301       0.553675915453470     
 -0.151667681521845      -0.911132116118149       0.182310289728719     
 -0.429301968153197      -3.447597309389187E-002 -0.862543464852542     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.5120157788494       -60.8654587268349       -25.6971045030744     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.24208845873929        7.90112560045006       -1.79271922402721     
**************************************************
     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
--------------------------------------------------
  4.540753153234591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09215197029269      -5.363109802189406E-003  0.242115040083008     
  5.073631144909748E-002   8.03780356746758      -7.149981245014689E-003
 -4.160201185043159E-002 -4.531175619997648E-002   8.00753455612169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17443972849119        1.54147599436488        3.92301442525266     
   3.03266064941803        1.28187642295291        3.95616798323052     
   6.98945897294500        5.53663925935991        3.93453317459903     
   7.02738043068382        1.34643779477742        7.70309408393907     
   3.02652403479467        5.27499773381490        3.73011439579841     
   3.00066882562403        1.16606527304825        7.83108824338813     
   7.16091703628586        5.14370633042710        8.08431721896944     
   3.03052353122605        5.25655837093348        7.97008434456375     
   1.21666104275590        3.40162715949648        5.95322144837191     
   5.02435768476358        3.35090689549294        5.83014558574177     
   1.01845551310704        7.21421692168941        5.79229850339266     
   4.98266856884233        7.27967788750222        5.82467615632901     
   1.01435213716378        3.45376071372297        1.75790042889610     
   5.06447030871213        3.34340324099692        1.90385161005009     
  0.922193177243961        7.51173158347423        1.74126187101830     
   5.03958437692539        7.45344827804549        1.80108606085139     
   1.56497007570082        3.27959650365826        3.81148525233021     
   1.35854366649549        1.20317053518190        5.74850771824045     
   7.09516836364630        2.74555867127347        5.81314830260299     
   4.70700632504075        3.04160741665323        3.88147320334106     
   4.62534904912373        1.29188213129970        6.17830520283129     
   3.08937865436567        3.77769085870192        6.31103676439237     
  0.474808416430202        7.25988993407149        3.76169172327441     
  0.810272279405277        5.35285385063554        5.98138680118293     
   7.12041536533846        7.52496701691489        6.04680499307230     
   5.29510214214343        7.68030983520671        4.17922233391818     
   5.49431011251419        5.31431936304006        5.61073323548466     
   2.95843632463317        7.00539584553368        5.38535667653084     
  0.416299273226284        3.18684242343325        7.85783960234062     
  0.654766565969101        1.50999661490238        1.87203797353777     
   7.11715035074796        3.72371536083419        2.23346916803322     
   5.35757104356350        3.65782611990466        7.80454181559103     
   5.47921279435463        1.44836631535517        1.80012147527730     
   3.18690928498633        3.25178376778867        1.47096383048238     
   1.23582853702661        7.52074331028718        7.84689663550129     
   1.42435871497814        5.33658615244925        1.77070834304312     
   6.93624550551662        7.01038795504423        1.57745236499819     
   4.38608871417584        7.09830052337870        7.75539248686169     
   4.66299534761167        5.50632311328119        2.28471550976491     
   3.04954073241814        7.81538843995369        2.15824252157333     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.902430228300     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.477744702351096       -1.21543727778857      -0.274956135551583     
  4.449341555265364E-002 -3.194689095346290E-002  0.157396740362876     
  7.333496890903346E-002  0.568609981853464      -0.149553436033901     
  8.238655057243000E-002 -0.464581092837212       0.460066361251438     
 -0.932575085907122      -0.212156728923364        1.02128661001793     
 -0.435552007123815       9.635478477932814E-002  0.297795402928911     
 -0.536803039913767       0.595840479466163       -1.06968675056027     
  0.295497319679248       0.669905312333280       0.194871486343062     
  -1.15492821031865      -0.917350303195725       -1.33264730805162     
  0.394667606810003      -7.096740125158450E-002  0.640656172577355     
  0.138414601609396        1.38239806441074      -0.379622941964422     
 -0.298278577066705      -7.989482080684961E-003   2.91599766680064     
  0.677692918773026       -1.79009306914972        1.12243090151127     
  0.215247712638138       0.587687357704767      -0.457303198596713     
  0.278617149514800      -0.608459975641685       0.613795809978604     
 -0.205931463525631       0.161597306801361       0.845306174797814     
 -0.554021958149901       0.495467354534803      -0.424873171012080     
  0.164478750521632       0.355495487197777       0.412816481418018     
  0.213838252206784       0.870029790733924      -0.299690464430657     
  0.253616116310283       0.466546026766234        1.59582820108137     
  8.682361173017414E-002  0.166711946888968       0.168351585254439     
 -0.427675509040875      -0.855165206846705      -0.691989212647912     
  0.681581265364649       0.610025451060782       -2.25550896600649     
 -0.533985654599768      -0.683804197316187       0.131997108969764     
  0.184827245240465       0.405085122929427        1.40079399356057     
  0.736184938365776       0.439761558185152       -3.74967268013208     
 -0.469749256180815      -0.219795462391858       2.813443416799390E-002
 -0.408733450488087       2.877216964525372E-002  3.288888908279814E-003
   1.08587865843168       0.477282172571429      -7.279205674061767E-002
  0.218251116818230      -0.215580245530538      -5.974925880583848E-002
  -2.13748393470148       0.695878754478624       0.769460803416454     
  0.169657216402582      -0.195524982338056      -5.594095534712780E-002
 -0.185129559887006       -1.30771179616686      -0.790779605807459     
  0.567319656644160      -0.626880768318968      -0.293168417622768     
  3.573702699219352E-002 -1.160988912256804E-002   1.09427563601642     
 -0.647743849691246       0.229062203939859      -0.283182073005118     
  0.316124539569410       0.111657084384141       0.288767871617750     
  0.936091998487522       0.464952342563592       0.128431516556750     
   1.24839123028496      -0.311163431554548       -1.16719522537203     
  0.305595282542895      -0.140916240061004      -0.491519285648425     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.4508431693571       -39.8467394872281       -4.62068013355190     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.36401572846908        9.36688070852524       -36.1394900566050     
**************************************************
     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
--------------------------------------------------
  4.540753153234591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11005337182029      -2.624639585636443E-002  0.225687393651258     
  4.997613121651188E-002   7.94041412493431       2.112404422869238E-002
 -4.155618113538125E-002 -4.526183865768785E-002   7.99871308287464     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22799076109284        1.36922815587577        3.86840703538198     
   3.08392616974183        1.34145264742861        4.03586239689613     
   7.08984965780262        5.45100661959889        3.93967118283240     
   6.99652592358366        1.26539431664427        7.68715546215435     
   3.01886033199743        5.26709003418863        3.74082035133125     
   3.02799719676568        1.15600138189851        7.79774972162119     
   7.05966821806182        5.04663374515444        8.04916207723727     
   3.03930067611377        5.23426626024254        8.02289828022908     
   1.09396016546066        3.36950824877835        5.93756963783374     
   5.06164194680991        3.32522597790266        5.80983348006618     
   1.06389484114700        7.27302701665734        5.83939726986552     
   5.03652668692632        7.18502322236665        5.92441774801453     
   1.04062693723251        3.40144338954235        1.83012154618284     
   5.11226568808756        3.26663215638152        1.83697434053450     
  0.969042024666043        7.37746009511796        1.75386506826501     
   5.05187647903299        7.29793630844629        1.82165041839578     
   1.38640887865307        3.19799187373887        3.64964885126643     
   1.45875276931445        1.20875170851614        5.86674169068996     
   7.38727408935350        2.66373927378817        5.85359358855116     
   4.72045335594323        3.00749203787689        3.92771790080606     
   4.70669441652948        1.34877073226382        6.25685610807127     
   2.97505277136680        3.63007580746962        6.13117159135709     
  0.630880362945617        7.20485294560371        3.56352362511467     
  0.772180284880034        5.25571555865558        5.98748105704843     
   7.06476472556743        7.39712403914733        6.27892291512572     
   5.42376851411389        7.53185501208679        3.91235772175742     
   5.59298482393340        5.10857643174019        5.77760165545940     
   3.06823894521779        7.04974129136218        5.37530917752984     
  0.778189278194974        3.10816671292698        7.94020104679360     
  0.720160543143398        1.42933839475476        1.89497467150980     
   6.79424712838132        3.86529955547774        2.35198935968682     
   5.34538410050364        3.52579916701230        7.77349137426353     
   5.33491988370364        1.17572558917446        1.61054493950793     
   3.25975378779444        3.25916292982809        1.23674350031821     
   1.23163149911689        7.33571613576680        7.90879640192455     
   1.37191183866056        5.44129788036077        1.78331168150249     
   6.94872701323356        6.94660756530359        1.58470663764482     
   4.55731635641756        7.01677845677916        7.74726693085271     
   4.83237446367015        5.47073221060127        2.13883650202597     
   3.31782798596335        7.74215422387638        2.17820468588347     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.803101991580     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.559618558735005      -0.596424787791999      -0.165471499893187     
  0.123669455305980      -0.903040906257825      -0.502483187630535     
 -0.412128868054310        1.04540726168797       0.305567533173687     
  0.237084241360963      -0.518357699096281        1.27349360509478     
  8.383758602447787E-002  0.365903562956136       0.420437701185154     
 -0.573807111334644       0.822714345323442        1.10051078529008     
  0.408531844668306        1.45627885454493      -0.766037163808527     
 -0.332084739334555      -0.426689547761591       -1.06581280915109     
  0.350488575578221       -1.25930745648620      -0.721008967515408     
 -9.995950484174097E-002  -1.05943692058560        1.46766315769475     
 -0.235385763437967       -1.11611293360431       1.130590795822594E-002
  0.448229355974916       0.236538673063889       -1.53599460579006     
  0.311240892422949       -1.29343385544888       -1.00209819150759     
  -1.64208234854577       0.159904182744105      -0.176720299521260     
  7.426298904539587E-002  0.115029329643180      -0.537731264720155     
   1.60902347665436       0.375455791274889       0.838248400594159     
  0.255010297487432       0.981025361439410       0.711879871427712     
  1.184209615413166E-002   1.03111697599462      -0.398341444982933     
 -0.567555843188948       0.856867411704028      -0.716114321467222     
  0.135845383752210       0.466781216824556      -0.282427205954268     
  0.573229736673508       0.745835055138672      -0.973100052566982     
 -0.501385913410938       0.344867724602044      -0.273921534711562     
 -0.208084683553597       0.447278327345897        1.55183240728801     
 -0.431284418283946       0.380886467187019      -0.493628521942823     
  0.246936861543704       0.346817053645551      -0.321241511650618     
  0.513553592202970      -0.150524848497381       0.788756581013494     
 -4.566529862539903E-003  0.454719030161807      -0.843108982702206     
 -2.817837322272967E-002 -0.629434147355736      -0.231260307570331     
 -0.884169297554098       0.792588352984432       0.617307680253528     
 -0.412221318789741      -0.272845296032637       7.135891770544309E-003
   2.03838621740929       -1.36461178620994      -0.566125279156548     
  0.693145533088048      -0.163978646302287       0.572957678320567     
  0.897773502724064        2.04654987442338      -0.582572318929664     
 -8.244147969481054E-002 -0.486974198055699        1.19044794585219     
  0.774782417346368       0.177876160461743       8.653856214736319E-002
  0.123072288913875       -1.37127159997303       0.249906867326817     
  0.516072722549345      -0.288588003223523      -0.178702379592466     
  0.223938883596976      -8.746942539508520E-002   1.09627371194052     
  -1.39063051924330       -1.39048706151655       2.311881702831214E-002
  -2.31247462756754      -0.274527664353657       2.286742081940020E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.47022613922452       -8.09816769946091       -5.77130105206691     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.88592734649343        1.21647218913843       -30.1602648791747     
**************************************************
     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
--------------------------------------------------
  4.540753153234591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11419975421384      -3.121265484714403E-002  0.220069237237452     
  4.981471660168006E-002   7.91982913478867       2.724310236918781E-002
 -4.155512008517642E-002 -4.526068299125312E-002   7.99850885245760     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23973040182951        1.32785625452664        3.85411539158393     
   3.09548976483483        1.35081659641163        4.05162657595794     
   7.11021219778919        5.43719857603071        3.93941474037221     
   6.99183332738865        1.24637243992713        7.68965216395137     
   3.01630297988012        5.26580482691646        3.74212113972277     
   3.03129438118105        1.15762798392914        7.79896384921585     
   7.03820229255136        5.03299596557188        8.03538055390600     
   3.04208113406334        5.22673215213382        8.03379117553321     
   1.06390689582567        3.34110965417411        5.92310378144434     
   5.06493904130465        3.30996290572718        5.82058678314671     
   1.06740151599758        7.28373074446657        5.85009306001951     
   5.04733343619620        7.17170961141942        5.93851724512040     
   1.05271451596264        3.37079995402781        1.83843657895507     
   5.10843719381844        3.25097362478515        1.81918122835523     
  0.977953223243032        7.35021588718908        1.75910345607316     
   5.07175035207738        7.27446407261071        1.83999959820284     
   1.34343668105356        3.23198382961677        3.66389961299463     
   1.47611794438287        1.24693060584995        5.88447145306757     
   7.43484893114640        2.68807550849660        5.82269963651894     
   4.73285785469798        3.02751286524832        3.94341464253607     
   4.75194056378312        1.38928329985543        6.23289681825460     
   2.93877603350656        3.60024057207319        6.07744405801262     
  0.674922311637787        7.21707351720405        3.55539119107336     
  0.741022454267320        5.25970656032696        5.98431651409467     
   7.05740279096450        7.38114554742512        6.33392899482090     
   5.47724830478064        7.49896341680314        3.84517651177580     
   5.60651544735455        5.08671797870638        5.78487929402304     
   3.08670414595477        7.03218125210683        5.37597706148722     
  0.836243046075204        3.12093899336310        7.96474682541337     
  0.715567514187389        1.38885895589208        1.89758380322978     
   6.78384265767896        3.84986854025741        2.36887840798653     
   5.37515468854781        3.49307125111815        7.79814946930875     
   5.33881258451242        1.15437218430323        1.53954264821716     
   3.25844974781742        3.23629144068314        1.21148491770354     
   1.26033241299102        7.30345940441156        7.90709096572289     
   1.35158351091635        5.43285861546063        1.79003063377520     
   6.94703766584907        6.92515266344652        1.58168105353327     
   4.61731874395079        6.98640166140421        7.77464350734204     
   4.83188438609888        5.43374985775595        2.09844235158639     
   3.31964223905760        7.71542398202477        2.17246402435228     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.910823140228     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.470217707654945      -0.108844671879412      -2.894081912516499E-002
 -4.595660388907357E-002 -0.695853244269158      -0.425533610063938     
 -0.235923524590816       0.684222471833942       0.419637733078795     
  0.384970916635015      -0.159340919415110        1.20508691900479     
 -6.191745341949719E-003  0.232952866700830       0.566177204045531     
 -0.467886875839779       0.795069051335972       0.944677515163548     
  0.822645394127104        1.54657985512869      -0.754889550254674     
 -0.579877636059409      -0.464586210627468       -1.26452143362536     
  0.934849039786633      -0.623256557035041      -0.489267898341749     
 -9.591056716142538E-002 -0.784463471858516        1.36746682026530     
 -0.297175964487644       -1.40346971884261       4.815494800566383E-002
  0.479244617898378       7.021440313667683E-002  -1.52278783472146     
  0.139195958892461      -0.954500612953128       -1.07398870215775     
  -1.38849747896268       0.249916914011078       0.121322028202654     
  0.207547476445195       0.158593164282748      -0.965256608154372     
   1.27620922644553       0.175467138408382       0.579532870196894     
  0.496231453279041       0.672578998447014       0.503554969894176     
  3.146548945927714E-002  0.832043836352855      -0.501115245806782     
  -1.49110748173354       0.298685748617307      -0.540563165247524     
 -4.549625294916102E-002  0.231502071203873      -0.745919009055429     
  0.270068667053685       0.215310321390521      -0.816758647022497     
  0.168477667305219       0.573027068398044      -6.732987435757715E-002
 -0.434125671353752       0.255358658856386        2.09628593102475     
 -0.370150792592251       0.116383682504514      -0.538782394629612     
 -2.138957519022345E-003  0.254403947066790      -0.720968594213816     
  0.285426362813118      -0.107042916246485       0.884756477513490     
 -6.148030287485205E-002  0.550754336768198      -0.801428626281308     
  0.371843608670283      -0.457119823412165      -0.195784128699344     
  -1.07456829818499       0.622076690547328       0.355778894709344     
 -0.342420762059236       0.135361029610255      -6.689759034122271E-002
   1.99896694693441       -1.46946115365142      -0.694179412784115     
  0.457984447021160      -0.246634681006391       0.404681017226360     
  0.760013588822637        2.07791093796045      -0.326510030394153     
 -7.596558674840623E-003 -0.499448004450007        1.37320499798859     
  0.802327031336827       0.240739767970877       0.165757449412206     
  0.294184317196494       -1.49250743018196       0.264315414433681     
  0.611636100622657      -0.227945816453565      -0.107669077114857     
 -1.627621260917399E-002 -7.048441985654862E-003   1.15714235996273     
  -1.46741306016157       -1.01404493863755       8.559979710482683E-002
  -1.90263358933015      -0.283099878200702       0.105172627509789     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.99759907317362       0.697301446317280       -6.12926205438835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.11530219367162        1.62533586465447       -29.2987012220736     
**************************************************
     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
--------------------------------------------------
  4.540753153234591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17749243470624      -4.754906025636880E-002 -6.845236956740872E-004
  4.817227101146627E-002   7.78307752623964       0.178390148410051     
 -4.168043672278995E-002 -4.539717439344636E-002   8.02262973655771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31674600756168        1.10520443710311        3.57286624159729     
   3.21617402307820        1.43823525286544        4.09871749499764     
   7.38058533340684        5.24913677642930        3.87884764289915     
   6.99978835642846        1.18485782472804        7.71445091511086     
   3.00984157667247        5.28674274610583        3.88349304362972     
   3.10092954053037        1.29701173345154        7.89462908487016     
   6.96185103866480        5.17702766157083        7.74082129808140     
   2.97448669679320        5.16814328870593        8.04956903574099     
  0.958747934362208        3.37990769311057        5.73964046201938     
   5.15845002355760        3.31757629307247        5.72872777498076     
   1.09775198737184        7.07755850707310        6.03346818552849     
   5.22840947214429        7.06817551782844        5.83247222304714     
   1.03792961904833        3.14564901917176        1.81566074013161     
   5.13811148152234        3.18890631885067        1.85921304167024     
   1.24212817075656        7.08971667133969        1.90406320247655     
   5.22193821739844        7.12200363577860        1.89465470247536     
   1.43808910436482        3.28421964827089        3.93465623145415     
   1.36831338852260        1.32265911955123        5.86178012823138     
   6.88903083781703        2.81809737135882        5.38789089184422     
   4.70060023754580        3.17070307129881        3.77963508033650     
   4.72339971653794        1.30587599875879        5.92740663158051     
   3.39031078279670        3.67824814289407        6.20940091908508     
  0.795590375123481        7.19206952927049        3.94469775070421     
  0.488374325789635        5.29924424031905        5.75566276060366     
   7.17253209232735        7.37366905416780        6.20084090756651     
   5.75191878638531        7.10344113973110        3.78759099493370     
   5.54058658307645        5.18971515355738        5.73098416580502     
   3.30504212231240        6.91722916887581        5.42801961698572     
  0.517083880721156        3.42078753171850        7.54239341165911     
  0.773876479214168        1.16345753297867        1.38727978898598     
   7.34184876120849        3.25081742878546        1.96938520164646     
   5.41573689873372        3.27315108827400        7.79721291449566     
   5.36024598163757        1.21301384670101        1.65890260971825     
   2.85791256318584        2.71473287412049        1.69341116328115     
   1.78196475055691        7.03798918691673        7.84370816753520     
   1.49228765187434        5.18867288325528        1.97241957970017     
   7.47178034224790        6.73317439759498        1.63228088075207     
   4.86162603420015        6.93253996795557        7.89788633998541     
   4.59181821285805        5.06249476313107        1.85429805402909     
   3.16342928948144        7.38075098014549        2.45111595459583     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.745130124931     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.253663729694534       0.705514382151749       0.281278341916782     
  -1.28690031447475      -0.993923851176862       -1.02886187377549     
  -1.15906651789971      -0.371470854817893       -1.39883435958412     
  0.342276797705523        1.68765092125149       0.166556320831799     
   1.24863813102273      -0.707770975339618      -0.710507697558868     
 -0.106833358619801      -0.547735034152117      -0.502797266332416     
  0.328248047927215       -1.03462058674056       0.605625151093086     
   1.60334652942677       -1.05517453598673      -0.225384635988021     
 -0.137879185521208       -1.74892306248405        1.24318705364237     
 -0.563015578558700       -1.04630964917785       0.847399772758532     
  0.544167523646159        2.31554688998106       -1.33748866676375     
  -1.01326654001734       0.874431216141025       0.217481205085943     
  1.659487249591139E-002 -0.172499335508816      -0.418690159935447     
 -0.134644192512036       0.373229838687513      -0.641088401939157     
 -0.304894007086465       0.625013659835252      -0.260416834731082     
 -0.830536833267130       -1.77027514427846      -0.122910056845473     
 -0.366961956900785       7.254206847201215E-002 -0.128428815785879     
  0.119580658871715      -0.234490589922526       0.194740024430525     
   1.94308114686670      -0.194522593162397      -0.579572933113808     
  0.258066928423452       0.333739482119864      -0.321661664579439     
  0.356226660111865      -0.981650564913150       7.380438273623589E-002
  -2.09674974788203      -6.756450276752457E-002 -0.334772646703657     
 -0.260249874005456      -4.792354106426677E-002   1.50014717217185     
  0.997302492532415      -0.710861228359839       0.607222991179450     
 -0.688319225222140       0.139953853605836       0.331187901185632     
  0.208326618571681       0.239597387165065       2.737971132533492E-002
  0.916999415687827       0.886615113323269      -0.339019018743832     
  0.258990618958834       2.987111755364533E-002  0.383568590020992     
  0.253658321361811       1.041615110398279E-002   1.02057647160968     
 -0.578818447539762       0.964412733196354       0.347343432341567     
 -0.310084928100026       0.563024291001418       0.942637089026442     
  0.510338255731712      -0.162043985275087        1.12397108093481     
  0.633219398213929        1.15873161703454      -0.251374850460985     
  0.732971878039929       0.600989084411502      -0.687897701686680     
 -0.901907756750871       0.158324602824402      -0.716240848859385     
 -0.146100699223059      -0.724830527980323      -7.016711981226739E-002
 -0.808230447862010      -0.105119839966641      -0.588870535163889     
  0.308456149167520       0.243826765749345        1.01055252537101     
  0.883937048898483       0.545148630503087       0.282329961590511     
 -0.527148011780808       0.129408618514936      -0.536908961456514     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.86147542498494        5.67871172303853        2.77694480753818     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.495728234858070       -10.4816249985352        3.32919588396082     
**************************************************
     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
--------------------------------------------------
  4.540753153234591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18451753377759      -4.518230022943307E-002 -2.076901105420166E-002
  4.812343990097404E-002   7.78455212330643       0.189656829637864     
 -4.172189138387526E-002 -4.544232565928458E-002   8.03060890911095     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31861924241833        1.11622953347870        3.55694827154604     
   3.21784240939513        1.44194355863843        4.09067880321110     
   7.40067822134942        5.23047393417496        3.86470500975081     
   7.00654677698045        1.20209493703044        7.72550721254162     
   3.01737618013807        5.29132008474103        3.90173319169459     
   3.10852203442723        1.30822882868061        7.90518301090160     
   6.96903940959705        5.19419165189741        7.72559910640567     
   2.97500709278672        5.16616284647836        8.04607204602144     
  0.958610821081430        3.38770013089499        5.74251013892840     
   5.16423447728109        3.31745598056751        5.69396602502822     
   1.11366205779058        7.07020946252003        6.02994767685954     
   5.21805465909625        7.06589942395027        5.82377641102899     
   1.02359692550883        3.14828762440188        1.80051092541515     
   5.15391752914449        3.18695520630287        1.85773079764919     
   1.27305570351688        7.09058873699830        1.92355322458289     
   5.21133265231660        7.09598618259672        1.89651284569227     
   1.45072427475376        3.24578383587722        3.94580493083585     
   1.34785842580323        1.34806812592077        5.88928468904593     
   6.93281565386861        2.80726206998535        5.34302856239518     
   4.72081316638063        3.18120352385086        3.84664801515421     
   4.72469770093436        1.38279347331523        5.97960451390802     
   3.38808120175167        3.68438655301965        6.27245113000133     
  0.775099753624565        7.15237981189310        3.89154844969902     
  0.516538905990408        5.30220722999089        5.76582615201860     
   7.18828181951892        7.41224294943173        6.22314693972420     
   5.74236111474983        7.08224269303975        3.77640684517504     
   5.59071284451834        5.15519995288157        5.73786203450879     
   3.26109650754817        6.89726118156678        5.43748554772134     
  0.472653680465079        3.44004752592075        7.58074482984723     
  0.774075123002896        1.15390833628637        1.33676635088818     
   7.36962001349950        3.29125339706851        1.97182952469050     
   5.40441819177430        3.28744334441862        7.83714939270099     
   5.38614435923860        1.19936622502636        1.72163975676681     
   2.81855242212845        2.70475852748167        1.70452381601942     
   1.77777359078484        7.00928464571973        7.89178996385552     
   1.50144067109665        5.18845631619890        1.97526767119499     
   7.49191996889325        6.72755571133441        1.62113775945691     
   4.88053309366688        6.95341971688997        7.86595196903942     
   4.63915712614516        5.12518012085460        1.85791626173691     
   3.12266157210215        7.37455593300732        2.47120998366688     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.514765934873     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.109532533836983       0.267611811868765       0.194676602410672     
  -1.50405337183007       -1.14917955479934      -0.790118850760427     
  -1.09628469116653      -0.182462682018446       -1.58784042679701     
  0.465100720526101        1.35915031256666       5.749254896141113E-002
  0.966520112695414      -0.716077130833338       -1.05487943649990     
 -0.369302335718575      -0.649909865412733      -0.593160872461901     
  0.533775010866517      -0.842729950579088       0.911068695838363     
   1.55637321599015      -0.856500823756798       0.155103662328048     
 -0.255173249099282       -1.95226151139896        1.80887266198251     
 -0.333250894562844       -1.07410946913199        1.90511870962670     
  0.355239033613461        2.51818425478036      -0.811986267463049     
 -0.451154525049646        1.16402776771570       0.210492843135842     
  9.793044257288847E-002 -8.344786250648012E-002 -0.404352134051626     
  5.715085371838857E-002  0.593791555947922      -0.450057043462169     
  -1.07420251412611       0.534580116855940      -0.655539696163838     
 -0.720436008306249       -1.26431733544021      -0.287496895858058     
 -0.276580626442564       0.220185675601388      -0.205271560119122     
  0.400424658759005       2.507501548062037E-002  3.624986519392256E-002
  0.735315046425405       4.558816153085064E-002 -0.335016066722111     
  0.245904754718042       0.577526872724761       0.633022965040093     
  0.155675740466896       0.396334192896598      -0.421829652911178     
  -1.31364640915949      -0.158864136704332      -0.947837038984231     
 -0.240345993675129       0.266232699582807        1.42526568479653     
  0.780059250368092       -1.27868404214389       0.325120372014136     
 -0.805832846665764      -9.768207832513098E-002  2.009895023617599E-002
  0.163430582956687       0.226034203519212       0.866877792657216     
  0.543632149819677       -1.29865874708989      -0.627062973286386     
  0.497260757684081       0.389521650942181       0.459694644260724     
  0.441380702052859      -5.036938065930133E-002  0.469980185194805     
 -0.552047158750054        1.01632848076480       0.557069434559442     
 -0.805613141907141       0.382680010304345        1.04363622437329     
  0.606433139944509      -0.143821217494820      -0.730442234776678     
  0.502832815367555       0.569690792012522      -0.360960998036350     
   1.47245588534614       0.582253587308546      -0.540972542932921     
 -0.693114760600830       0.426277544201612      -0.466677165901459     
  6.891125112868541E-004 -0.773018838232640       0.108369052479967     
 -0.807391027042780      -5.933736999842523E-002 -0.623046102439217     
  0.179193016710269       0.274779935037611       0.776717714516864     
  0.564866522752928       0.452297171319175       0.325716116531050     
  7.842812276634842E-002  0.358876838924980      -0.408322306351257     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.24144846893193        13.0074756936338       -9.94771526982827     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.61164739818251       -6.40379573230510        7.09198967269877     
**************************************************
     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
--------------------------------------------------
  4.615330539171351E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19208360991363      -4.324833778763900E-002 -3.870061050758539E-002
  4.807516520969330E-002   7.78630154385116       0.201151638657887     
 -4.176871895076812E-002 -4.549332894494501E-002   8.03962225590294     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32007735869904        1.12753455496607        3.54406791546078     
   3.21763259332963        1.44323681319994        4.08316133578712     
   7.41968159275954        5.21155902365065        3.85064921065523     
   7.01405822302969        1.22008566134946        7.73877091433511     
   3.02603981896702        5.29501731193682        3.91982164320782     
   3.11651098846930        1.31917242055323        7.91610161287393     
   6.97660928465645        5.21040697193061        7.71405580667579     
   2.97892206074563        5.16224767083709        8.04496305721282     
  0.956138551105899        3.38633892040517        5.75438367489156     
   5.17097468959020        3.31045531862938        5.67258927399351     
   1.13091694421263        7.07288422269637        6.02554506899915     
   5.20612543276542        7.06642382995052        5.82135205196435     
   1.00874304533177        3.15008470042698        1.78473873416115     
   5.17073690275836        3.18982822806435        1.85602372889806     
   1.30122022201215        7.09489534774904        1.94152633440197     
   5.19918183248715        7.06313375352559        1.89782889357819     
   1.46081880542424        3.21153451120326        3.95590150856385     
   1.33532640859293        1.37309064384955        5.91698778811799     
   6.99247720228630        2.79456842057553        5.29656811528998     
   4.74389753950713        3.19799357889191        3.90809725515593     
   4.73024791255645        1.45421858342433        6.02852168517371     
   3.36536956130986        3.69385624637408        6.32569014800446     
  0.757724432585274        7.11244978200794        3.84659160732237     
  0.554716169733282        5.28658513666846        5.78601046923391     
   7.19583224487751        7.44895873334114        6.24668869265540     
   5.73350192259283        7.06181761525562        3.77565548673708     
   5.64833957763358        5.11942823492514        5.74211838505114     
   3.21962986511116        6.88251907613334        5.45453752511570     
  0.432971397053482        3.46157795950776        7.62639330671303     
  0.767227269028414        1.15675594873059        1.29829259100796     
   7.37626202684814        3.33517874753466        1.98792507586362     
   5.40079881919057        3.29874858280464        7.87785020758798     
   5.41749077067210        1.19983993251646        1.77717144093303     
   2.80143082219142        2.70511381630863        1.70945129417659     
   1.76030815169762        6.98796967064338        7.94542269348409     
   1.50977241391946        5.17969771077909        1.98285630679835     
   7.50411720790064        6.72106569795149        1.60311453845162     
   4.90398386359464        6.97388235772163        7.85289192591921     
   4.69402191610676        5.18718595184318        1.86517927998350     
   3.08113768176762        7.37396516495781        2.48104844457234     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.391931402686     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.219771660578977       0.175381731421354       0.328913442779614     
  -1.39635501046157      -0.929766461799821      -0.448440974974094     
  -1.23141194253483      -0.289810369087297       -1.37867981927452     
  0.320142409240921        1.15885592144751      -0.285642745560050     
  0.847926335109520      -0.941088566103808      -0.922128279899137     
 -0.368821627541131      -0.575060577533268      -0.836511684821871     
  0.589366763690589      -0.779827657625145       0.922638000818771     
   1.58330424532321      -0.825264558509836       0.219807000257906     
 -0.294270936011209       -2.07893945750270        2.06256747359669     
  0.153205048217359      -0.879526655430731        2.98372272259838     
 -6.081335649702154E-002   2.48604236792578      -0.335457085719544     
 -2.672197697968735E-002  0.916713863995798       0.240074636116627     
  8.419804702425430E-002  4.239214283458210E-002 -0.304074681341013     
  5.990611439213867E-002  0.802765155488105      -0.259494891168952     
  -2.18386785060325       0.219373058269624       -1.03630357271170     
 -0.199977623950648      -0.240889700038441      -0.247583076090756     
 -0.177825618874233       0.321869731411074      -0.340455332365106     
  0.662252278432713       0.149876601326260      -5.882519511109432E-002
 -4.400338913657456E-002  0.137834961358627      -0.192993371136293     
 -0.186318429913955       0.437936780270433      -0.699256773733188     
 -4.843635719081012E-002 -0.140199898678835      -0.767558235791347     
 -0.830311243408376      -0.199152165936381       -1.33676835707439     
  0.184228372676687       0.536464304653557       0.259885050754011     
  0.570011826893304       -1.30508209960123      -6.421520254754047E-002
 -0.240583205537934      -0.230774817005541      -0.184535940747285     
  2.244437994888120E-002  0.246283246385108        1.13927126451435     
  0.299784951078822      -0.839776630107617      -0.694387609982055     
  0.227145955411937       0.541739211134552       0.409369738282580     
  0.634552582810575      -0.222382207970836       0.219759508518284     
 -0.322263412956491       0.507281470581140       0.898605951303215     
 -0.734426304766511       0.182792980141304        1.08834179465608     
  0.613579960053461      -0.157448510138944      -0.699402992097486     
  0.276544893397031       0.191695714708930      -0.433836712685882     
   1.64437100948200       0.569519954595305      -0.464137841789076     
 -0.524644910285356       0.654762384360672       0.720405881803485     
  0.115706187796657      -0.137970788241547       0.228077156451763     
 -0.493728690380849       0.102960967662464      -0.493140277064089     
 -2.093971016803062E-002  0.243192955360325       0.759921786272211     
  0.188066215912884      -0.364400791818008       0.333478388553691     
  0.527829990334425       0.495307869183411      -0.323563753480998     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2749519256860        17.8960027541084       -17.0227338687301     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.63877099518026       -3.68020804204726        20.0741809151491     
**************************************************
     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
--------------------------------------------------
  4.615330539171351E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20007167153513      -4.256556166500414E-002 -5.323489072683835E-002
  4.803155575128120E-002   7.78770247352710       0.211316248884141     
 -4.181625297936586E-002 -4.554510168908082E-002   8.04877158209309     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32175360502381        1.13690100823626        3.53419972263625     
   3.21503023210791        1.44246441841442        4.07447781412048     
   7.43669018023790        5.19149798725998        3.83832348033732     
   7.02154733362126        1.23832164047987        7.75412076015417     
   3.03690552610396        5.29527595971892        3.93514351203640     
   3.12360160660852        1.32759901066434        7.92629120642818     
   6.98440260154385        5.22437039991190        7.70645314895354     
   2.98597183770423        5.15655393205456        8.04524436156871     
  0.953191094414228        3.37526178761763        5.77365210658877     
   5.18194003537602        3.29955879084179        5.66758322134126     
   1.15044835717040        7.08346771503178        6.01901725341674     
   5.19333966753522        7.06860448831908        5.82227653460293     
  0.997117775537151        3.15062197116097        1.76847731740093     
   5.18892442871564        3.19534763936902        1.85621255396186     
   1.31982714842991        7.10077834701467        1.95452377183907     
   5.18593514950956        7.02665670907525        1.89841806465627     
   1.47142018520737        3.18234123027835        3.96572725571895     
   1.33364197876214        1.39310691368531        5.94739062156320     
   7.05905645061020        2.78482929382922        5.25041974236223     
   4.75803411424060        3.22179970658272        3.95258172773696     
   4.73490144901543        1.50959022620162        6.06885219556285     
   3.33396755669481        3.70238909744434        6.36065284524898     
  0.748511196960690        7.08133484588079        3.81409803894651     
  0.595624408151534        5.25566975547436        5.80571641961373     
   7.20180508824064        7.47804824530504        6.26662754386273     
   5.72596479347828        7.03952663624268        3.79059070960047     
   5.70637230743676        5.08728548418017        5.74128254338544     
   3.18205420862690        6.87334839223739        5.47613743484571     
  0.394662262661959        3.48084382700179        7.67319118027575     
  0.756366219126975        1.17113769659027        1.27396155497617     
   7.36416604124819        3.38339706748102        2.01937586467861     
   5.40211570779859        3.30854611134810        7.91702076283671     
   5.45487050226929        1.20270733145704        1.82334712306843     
   2.81431856342457        2.72009493147856        1.70450366688700     
   1.73222854305026        6.97700120411526        8.00531671999667     
   1.52244470318443        5.16500979766665        1.99463446910557     
   7.51243758330328        6.71356359519937        1.57515087023663     
   4.92940616479466        6.99753294663805        7.85784678544514     
   4.74961128902108        5.24019717646775        1.87510623570513     
   3.04812001923888        7.38136431165360        2.48522027114646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.211480540485     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.320112513962427       4.340772313057780E-004  0.374748880318745     
  -1.26259309764939      -0.657073237426660      -0.290420882412779     
  -1.28979294982455      -0.291910651286347       -1.17672294521195     
  0.172407318605366       0.856169724143233      -0.502208294940096     
  0.695184611375690       -1.10141032629119      -0.851667476119674     
 -0.343319996984163      -0.548729259622800      -0.936098593897542     
  0.689868227360503      -0.594523543533304        1.00749441472170     
   1.50389021207809      -0.625880686323551       0.348444634744106     
 -0.190328535725731       -2.09908504388102        2.06560751339161     
  0.567362394879987      -0.446200494987158        3.72633206312047     
 -0.444729797787624        2.15687789399511       7.501756393401113E-002
  0.330373532295281       0.664258049394210       0.267606090067113     
  2.127461938862718E-002  0.209712113794234      -0.137545290474314     
  4.715761453725490E-002  0.838404812024763      -5.923828747862056E-002
  -3.20242351534744      -0.225065241850580       -1.48477497880198     
  0.512086243112719        1.31634171240513      -7.409946594402253E-002
 -6.723966960966327E-002  0.349008764327581      -0.377902424774892     
  0.831406536422596       0.133806442106921      -8.127423437529867E-002
 -0.763944594809055       0.207973027879878      -2.775300449861342E-004
 -0.574407913961087       0.245400971981334       -1.67780449348542     
 -0.161029845576118      -0.779965229969233      -0.999166469441667     
 -0.361447444862911      -0.275240298785707       -1.54546272568480     
  0.522493133044841       0.760746512315673      -0.203964393052431     
  0.388963457969045      -0.836334629210188      -0.333531827034445     
 -2.357886855744684E-002 -0.328821546074300      -0.329672280616905     
 -5.415271626730047E-002  0.285278333658272       0.880139687420584     
 -3.439299288067884E-002 -0.317570142366357      -0.701116685082076     
  0.351763386615295       0.631332632005057       0.380946331996448     
  0.795450225663843      -0.432811250831378       5.994230204189750E-002
 -8.337898011130318E-002  0.177396414934046        1.18639403399984     
 -0.214338332738599      -5.411352093204035E-002  0.975688099208666     
  0.551294415023577      -0.150475092576644      -0.869241406420061     
  5.905385613820159E-002 -0.137390066878868      -0.501664433657407     
   1.32170882326627       0.554565362965353      -0.411271130235224     
 -0.341697683901435       0.687848276015765        1.14847043213552     
  0.217115684959591       0.367698666947499       0.278499859301416     
 -0.203989901724295       0.239590352014485      -0.323286587774658     
 -0.301556486855611       0.158445377149147       0.953992011707371     
 -0.335855066299869       -1.55526463159084       0.269815947793447     
   1.00036465232847       0.599788973667080      -0.126949845231560     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8132292830375        21.0498535340803       -17.6671322308516     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.193965331229243       -2.23278933866562        26.4936303938558     
**************************************************
     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
--------------------------------------------------
  4.615330539171351E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20896960935243      -4.214331662973232E-002 -6.689854124555214E-002
  4.799233611052513E-002   7.78955744025819       0.221185118268835     
 -4.186144631523724E-002 -4.559432501569632E-002   8.05747037291104     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32434409907431        1.14725219144880        3.52549308132525     
   3.21065319009061        1.44024570561519        4.06451042835896     
   7.45209692576757        5.17199701476095        3.82302848348092     
   7.02963319430552        1.25854415128687        7.76947767099383     
   3.04758025572818        5.29118823662029        3.94735872117598     
   3.12925016199455        1.33440022873251        7.93484630162712     
   6.99373725383240        5.23797797649820        7.69893620989199     
   2.99734307551043        5.15025882955724        8.04533129158771     
  0.949017694940573        3.35463290267983        5.79989669223449     
   5.19746833669481        3.29035733795408        5.67982519719400     
   1.16769176887428        7.10228732807565        6.01252053124189     
   5.18109174790164        7.07334339556784        5.82395732563902     
  0.989737473648108        3.15245883050745        1.75106682467147     
   5.20787329606598        3.20545992859735        1.85698156521213     
   1.32551448459164        7.10864031983875        1.96226375739919     
   5.17535210820885        6.99449418377653        1.89914828442148     
   1.48042455696377        3.15485810446279        3.97510711315233     
   1.34545932409224        1.40570932499821        5.97545680043193     
   7.11606131747906        2.77922661490581        5.20302763336025     
   4.75923000603138        3.25036038638142        3.96134821757702     
   4.73546436439016        1.53858398682508        6.09808961356914     
   3.29734535428352        3.70394246108138        6.37817855033849     
  0.745735968433384        7.06346706641058        3.79549982476135     
  0.641985853684963        5.21921992798935        5.81882440364562     
   7.20922546017218        7.50173096330075        6.27344059469668     
   5.71832342395928        7.01825457027086        3.81579811385105     
   5.76214978817429        5.06415735073075        5.73175417573242     
   3.15280808922677        6.87516758471587        5.50468577855723     
  0.359666505020275        3.49626357896327        7.71867446804613     
  0.743147467078739        1.19836915286542        1.26590113148894     
   7.34291537281382        3.43316527691479        2.06038311604583     
   5.41153886332974        3.31407221511533        7.94986649863487     
   5.49440931604584        1.20540424472861        1.86052759358575     
   2.85558303376380        2.74398524874263        1.69342866399580     
   1.69981693710989        6.97552790665115        8.07318836832672     
   1.53978780331554        5.14680300938241        2.00752667124119     
   7.52086771906823        6.71223500286402        1.54268598890939     
   4.95057510771776        7.02580474971488        7.87846112717783     
   4.79710541765429        5.27130906609154        1.88929974985333     
   3.03134316793831        7.39837479793933        2.49060202040992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.065140356906     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.266521348842615      -0.255928632912197       0.338838724213670     
  -1.14332716375314      -0.390660803605757      -0.294008880467557     
  -1.17335787540223      -0.138147555490380      -0.978849296118157     
  9.672392105591672E-002  0.486642570287971      -0.598672843607398     
  0.454563281532658       -1.13810095867592      -0.825562141008653     
 -0.373480092153402      -0.614603772975925      -0.897482380307227     
  0.877798353266949      -0.354867009677085        1.12484490996118     
   1.17694006495214      -0.263611006868970       0.504289835626663     
 -8.891184572128648E-003  -1.98063543557889        1.82347596313750     
  0.580294515300548      -0.130853038985831        3.28817283549600     
 -0.861302648473642        1.66129133154302       0.349394510855423     
  0.623386318410281       0.499884169247891       0.369027228586026     
  0.126906017286339       0.404592654140831       0.107789418639617     
 -3.327370491806361E-002  0.707969800783394       0.143914321647281     
  -3.65225703666712      -0.546437725259226       -1.71938820497123     
   1.10839272486154        3.01162536472455       0.195379153222236     
  1.140001533021499E-002  0.338068795610438      -0.287877781050691     
  0.860547118624189      -5.180599136973731E-002 -2.925083186693660E-002
  -1.29404581202521       0.274556449914827       0.288719708503392     
 -0.639775894200713       7.942975332675591E-002  -1.47249176742972     
 -0.147336257368510       -1.10659657782275       -1.12092656015243     
  9.726282421564129E-002 -0.315802584824839       -1.56008539201591     
  0.503979903846357       0.890590032117571       0.124039896039868     
  0.323620564467356      -8.375287264501557E-002 -0.405782665446794     
  5.488769850319478E-002 -0.388447048825620      -0.361840964148539     
 -0.179850606601604       0.324039643382590       0.592041821191673     
 -0.380786709594052      -4.178391088649717E-002 -0.566428614039141     
  0.619776595061904       0.590880822066004       0.335799489060639     
  0.868474888512013      -0.617812491199544      -0.147260829032174     
  6.330750333949516E-002  0.138206984600050        1.32359301974319     
  0.399656023440082      -0.328491992066676       0.689922793500623     
  0.458825379880063      -0.116382542285391       -1.14175227238924     
 -0.126180908603670      -0.233662142635038      -0.606001992190847     
  0.702439968796476       0.540798597670400      -0.396100321249566     
 -2.945326655545831E-002  0.538924682127821       0.659809501100144     
  0.267179370325484       0.507403716804195       0.268622296690759     
 -0.161293395559659       0.323301894414070      -0.162659583853411     
 -0.488288652695330       1.791516634872341E-002  0.853834041525453     
 -0.781637410829189       -2.84072804702001       0.146475534629369     
   1.47114465839621       0.597976088814796       2.974203498067733E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.5367593257280        21.1589863606381       -17.6231365432943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.23309608994118       -2.51199598734576        28.8412928674888     
**************************************************
     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
--------------------------------------------------
  4.615330539171351E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89003406370227      -0.171839864016293       2.469710717305676E-002
  5.159559661438088E-002   8.14866231370396      -3.816559269095449E-002
 -4.121836255497558E-002 -4.489389603985592E-002   7.93368993053690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94602549840623        1.41174883505938        3.61171897582283     
   3.10182763587236        1.17810889364901        3.77280965017838     
   6.77265419451913        5.65739860025259        3.77945777839643     
   6.90859277039660        1.38580919503842        7.55627709989732     
   3.09582605007001        5.31928390844850        3.73027383735340     
   2.97247442660731        1.13974483104692        7.79511136174446     
   6.93469159142291        5.27271829086215        7.88394599539779     
   3.03301169333462        5.10446688191967        7.90448511740009     
   1.03604755493925        3.48503282760980        5.65784740486372     
   4.85235747263634        3.24485660558111        5.69910538272642     
   1.03569749372048        7.34321405024255        5.64687638477917     
   4.86610259348944        7.36323203262770        5.77219463777130     
   1.11681006821799        3.25363325866829        1.67243115876966     
   5.09484118576408        3.32860585852049        1.77388344295226     
   1.29150164439210        7.40895470615869        1.73408901801152     
   5.17226485740852        7.40100374528873        1.66172056953909     
   1.42933583694904        2.92458633759655        3.54502719480130     
   1.11719535734429        1.36394783677825        5.98010200122831     
   6.97264781593296        3.10109044772040        5.35552946042256     
   4.63649416775217        3.15433811964791        3.72419430250212     
   4.91226051847414        1.09953360730405        6.16112140370678     
   2.89947875120983        3.47838643729514        5.89701019286332     
   1.03260698929301        7.75138087052865        3.58736812430489     
  0.626379164727634        5.54811205964008        5.30041245912854     
   6.84571614166140        7.36196036522280        6.06220001088295     
   5.16868472371143        7.86655961251983        3.76046903892803     
   5.12312001060261        5.43162630264857        5.25350882928785     
   3.07847313642134        7.40688171619499        5.34004804981800     
  0.865815077183747        3.70268708290650        7.74694062320666     
  0.880126497839517        1.18463134119193        1.12618825456214     
   6.97172306469466        3.50465785701734        2.08188768101988     
   5.48384136312720        3.55826092493226        7.61287536858362     
   5.44406037817394        1.25174903853237        1.32985420447166     
   3.17974564214956        2.88998187274289        1.36071213999033     
   1.21230698337212        6.76681770004277        7.69887420495879     
   1.72381669726447        5.39211097714290        2.02533011338994     
   7.17217790431448        6.96414826291158        1.70703387764067     
   4.76960476294509        6.70434822207200        7.72529990732257     
   4.79670195428055        5.63762385636840        1.86711504042147     
   3.21377997602930        7.92342820196346        1.80438265250075     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.160263693157     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.770401895967372      -5.607083263694725E-002  0.259321869294931     
 -0.775755688489684       0.231122987340430       0.306843771909354     
   1.10905898159747      -0.598842810567346      -9.702621857840252E-002
   1.06514201246312      -0.340947384132932       -1.17611233705982     
 -5.692399692259624E-002 -0.223847403338805        1.07791058687431     
 -0.386496191831302      -0.440615011010354      -0.868599269538340     
  0.921907781890804        1.25204413000839       -1.16302236307686     
 -0.357968000783178       0.447052276038535      -0.302558440824544     
  -1.11974240962279       -1.17635650963670      -0.410515750998328     
   1.46125389256924       0.452492126202393       7.701582032048535E-002
 -0.543922784725220        1.67685629944325       0.871874909236054     
   2.72532706797708      -0.549407904014154       0.163033359621035     
  0.187004722324629       0.367014974220935       0.509301560115427     
 -0.624372198909660      -0.647864406237608      -0.670155592489693     
  -1.50118954828445      -0.296864795826006       -1.01345627092977     
 -0.294183957871234        2.10503664727283      -0.241055049616705     
 -0.560519525949849       0.135479179872169      -0.294823850733972     
  0.164075867511074       -1.05589126141404       6.322646929189512E-003
  0.799213865997748      -0.414200445389880      -0.135114465420640     
  0.168979265042857      -0.414944448117164      -0.948583960564232     
 -0.986477919611341       0.227678628099274      -8.423363651847771E-002
 -0.141120801715659       0.855992245225109       0.372898681484618     
 -0.289728926309631       0.594159899398030      -0.114187681811180     
   1.23776414838472       -1.16922006755292      -8.557497139846068E-002
 -2.214167923145073E-002  0.276317216479807      -0.232343234436803     
  0.966312072034888      -0.313533665908516      -0.542725781055697     
  -1.17016513890761       0.619744367767226       0.376203466405918     
 -0.633163700448144      -0.666634446029486       0.199936704729638     
 -0.483026571353369      -9.034872985781345E-002  0.356221094650173     
 -0.126013134250336       0.860101368355588       0.682243879364333     
  0.617016198911921       0.285337206777242       0.378807021278910     
  -1.31203299075517      -0.424154099982796        1.02826418389467     
 -0.221996347153081       -1.08926848767780        1.10793222674709     
  0.193960533165925        1.24080378123813       6.495495313460217E-002
   1.08575135083644       0.535006891090901       0.637391391963263     
 -0.451567014274343      -0.383138832961922      -0.506346077987192     
 -0.972306920474289      -0.102990923365562       0.106731159377984     
 -9.597414038310202E-002   1.26543439746245       -1.32211295602627     
 -0.302459973988153       -2.73072406720283        1.67477385815808     
 -6.956113210846375E-002 -0.220456630696954      -2.909357783290701E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.9632125507329       -23.3928399750149        9.13485670952413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.9429934347718      -6.706065570114240E-002  -1.40533678304999     
**************************************************
     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
--------------------------------------------------
  4.615330539171351E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88802815769263      -0.159265715587807       3.448760035523497E-002
  5.165258127845724E-002   8.15743900662553      -3.848045998329931E-002
 -4.121269186214508E-002 -4.488771967867757E-002   7.93259843840043     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96025821960276        1.42418119666084        3.60465980447090     
   3.10986733605227        1.20427339463453        3.78662070640200     
   6.77550162831829        5.67261946648484        3.80265490849704     
   6.90783693505068        1.39027469813712        7.55271932071287     
   3.07981656169016        5.33015009071100        3.74836008983925     
   2.97927992195785        1.15502839972233        7.79538259856938     
   6.91403720681338        5.29086944885796        7.88473807164547     
   3.03086329752080        5.11790677510235        7.91448014827280     
   1.02189239825346        3.47731518018564        5.65582232754391     
   4.85115129254642        3.27180006724226        5.71970058468503     
   1.03368677076204        7.33650022696693        5.65435356821111     
   4.87191685893794        7.33724621788014        5.82064500810033     
   1.11135664042351        3.29071877576118        1.69486862954853     
   5.09760756518210        3.32430958756175        1.79174571733905     
   1.28381553435097        7.39493086981444        1.71636747682724     
   5.17109268459370        7.43014510502775        1.66041503575840     
   1.45185224525058        2.91337914605643        3.52592638070483     
   1.12342779595895        1.33397015322175        5.93420964237930     
   6.97838045985744        3.11546533529715        5.32797202335986     
   4.65108908652710        3.17674866162553        3.76550998125080     
   4.92885468059667        1.13312998496571        6.16699396871883     
   2.91577777400174        3.52917071928999        5.93054254051525     
   1.00758479888237        7.74164783555201        3.57214449542609     
  0.666201723833144        5.55303466340799        5.32390484380536     
   6.83198672164157        7.36267912777109        6.05976227363227     
   5.15475107567298        7.92760939798723        3.76048280149788     
   5.10009188334364        5.46040226174063        5.19670901681009     
   3.04053639099632        7.42587615510706        5.28635094649444     
  0.890884944516142        3.67222278068702        7.77297046652620     
  0.879740864159691        1.19374508265106        1.11265137214723     
   6.95393727751694        3.53428163869842        2.07502032470040     
   5.48221229287580        3.55087801403897        7.63497902415639     
   5.47359833238213        1.28129754132854        1.30734592392680     
   3.17524307267292        2.86783496060328        1.36092342498839     
   1.27643928614555        6.77556230545000        7.72484721498966     
   1.70552423652824        5.40753232726535        2.08196859172006     
   7.12758534321429        6.96090100198622        1.68465927704313     
   4.79199938850154        6.69732961555801        7.72561008342797     
   4.81227103522100        5.67335124920955        1.82987613353176     
   3.21502345510337        7.91910618253269        1.79887913718775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.021111402442     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.595109212036929      -0.355524127893496       0.272516665914498     
 -0.673849909445431      -0.246822616801818       0.188650547635535     
   1.22960169431758      -0.388477728172318      -0.547922332192623     
   1.20273703048629      -0.264055652160528       -1.20529198037412     
  0.205067772645546      -4.778442722938202E-002   1.19545212173752     
 -0.459228202061309      -0.547239572452028      -0.858389165354184     
  0.998809475965017        1.04552500861532      -0.946830782333140     
 -0.293971717384740       0.324801336803284      -0.169130900672515     
 -0.587731033583174      -0.980168057996343      -0.296130558240786     
   1.59376306510917       0.288688640739494       2.261156109926795E-002
 -0.422402235458750        2.04433164675283       0.672978145600256     
   1.69493932485276       0.434678634689764      -0.768708290140615     
  0.264561767264080      -3.567996224901605E-002  0.170595685794717     
 -0.857639795737348      -0.567231115125821      -0.720817981108100     
  -1.37293273292701       9.470722830491060E-002 -0.699760884551318     
 -0.436491998718628        2.01519912358815      -4.120282705148839E-002
 -0.754097021789242       0.374350182669535       9.271496657078085E-002
  0.125289701471084       -1.07062350495423       0.113220145260949     
  0.498126207464761      -0.233817173526719       7.945243668325419E-002
  3.871779822013556E-002 -0.449277690380699       -1.08370711504968     
  -1.11877058142005      -8.551592560318255E-002 -3.894240230127838E-002
 -0.193382409302020       0.620479503865232       0.251445853564051     
 -0.461871474774843       0.601744125007608      -0.198611197816489     
  0.977912855101825       -1.13106312564804      -0.133441609719122     
  0.526994602912814       4.746581397674102E-002 -0.114034794340467     
   1.28219396546143      -0.288356556606926      -0.926000289102056     
  -1.10228292906025       0.322375588858778       0.855877282876624     
 -2.873756684996460E-002 -0.865597161439685       0.652865261513579     
 -0.657085793744340       0.208688764741546       6.686944389358462E-002
 -0.158337166479884       0.494980808119932       0.816898424211421     
  0.892152833882268       0.339724300025799       0.534518692290125     
  -1.26581606750199      -0.167483111599418       0.567042405047833     
 -0.482443205714644       -1.19725080313378        1.33068367837259     
  0.374523220137490        1.53310976043510       0.358096357687762     
  0.673711081052978       0.471179732312383       0.444250593225552     
 -0.689409687640087      -0.409866931432986      -0.995618608512169     
 -0.654851256462480       2.945440558745060E-002  0.135390089359350     
 -0.172488392230371        1.28315859813032       -1.13144092276869     
 -0.503391692730906       -3.18704071623331        2.10171425174556     
  0.181345977936452      -5.189843315241757E-002 -6.540353763230768E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.3413517091833       -23.7660843254172        19.8347293105278     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7152173281507       -2.59316074433965      -0.957128384545438     
**************************************************
     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
--------------------------------------------------
  4.832685865871834E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88665184802230      -0.145411165525784       4.472578599562407E-002
  5.169704521072744E-002   8.16531749471912      -3.746671487299079E-002
 -4.120570565999351E-002 -4.488011050127042E-002   7.93125373768336     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97648165492728        1.43831255367496        3.59870785252390     
   3.11634983878895        1.22996346886877        3.80097007346336     
   6.78159376840121        5.68710694131945        3.82651583108255     
   6.91100403289292        1.39565016425732        7.54585385725050     
   3.06296510002262        5.34113932599779        3.76918794140151     
   2.98486291150671        1.17120540197934        7.79437719328257     
   6.89624845076904        5.30976533611964        7.88438184862069     
   3.02785379808689        5.13166192539596        7.92361043020070     
   1.00624026823292        3.46663283443893        5.65224868842780     
   4.85795952053413        3.30069457810890        5.73948849969579     
   1.03013608148162        7.33825195204228        5.66666670220816     
   4.88586522892055        7.31453730171696        5.86917287101771     
   1.10820389651494        3.32740365558399        1.71769529807667     
   5.09634995769915        3.31800419894722        1.80522596148761     
   1.27048149381518        7.38318561547105        1.69958398378003     
   5.16976358757226        7.46780564183236        1.65945978702324     
   1.46493304252239        2.90420982948753        3.51410140273899     
   1.12952843605024        1.28925485481087        5.88974147034729     
   6.98654237645064        3.12283262901245        5.30324844862315     
   4.66473763589775        3.19478553840757        3.79623975119347     
   4.92905911160696        1.16865894765286        6.17511355831121     
   2.93535649469204        3.58233698200122        5.96248876659845     
  0.975991873501403        7.73949035270978        3.55736874720308     
  0.714801424929407        5.53658998295774        5.34612840610235     
   6.82589005432171        7.36372079064687        6.05932400355045     
   5.15817945702435        7.98104306237635        3.74709172927061     
   5.06222931470042        5.49194540023277        5.15503527143554     
   2.99736076806121        7.43124836138795        5.24790120151313     
  0.907046814207535        3.64295144647623        7.79617180611393     
  0.880681507726078        1.20439293706962        1.10904931457210     
   6.94462166816429        3.56921776059729        2.07578818362156     
   5.46038540485757        3.54524227678920        7.65975873660431     
   5.49795341791692        1.29206111781743        1.30545469190838     
   3.17832218172870        2.86653396948656        1.36955882435424     
   1.35137542289801        6.79251950209238        7.75588868865715     
   1.67883543522022        5.42338125244737        2.12861126325249     
   7.08508496420910        6.96177762421537        1.66577467447272     
   4.81260799343036        6.70673622780456        7.70791482397952     
   4.81869529016971        5.66452020857387        1.82015432304271     
   3.21429511071907        7.90763406096798        1.79831743278292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.116188606698     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.598068902806381      -0.585955153832188       0.234255873113944     
 -0.690960838557409      -0.654035528394366       0.115110823668854     
   1.41661332538255      -0.276848588044218      -0.869761084050886     
   1.36765195251934      -0.180398407066856       -1.12458951563513     
  0.214508907759914       5.412880517377369E-002   1.19760748844377     
 -0.654557132081865      -0.552189994078012      -0.737783648257292     
   1.13152735846738       0.767610866294702      -0.689515007822678     
 -0.296734115466803       0.153887211331095      -7.976949380975405E-003
 -3.766199427760962E-002 -0.684384459982152      -0.172301742633756     
   1.60932894737730       0.168349937310229      -0.209015127588216     
 -0.210417585381743        2.08931937334466       0.400121421432679     
  0.786934675097085        1.23197913666216       -1.83550183800572     
  0.292337439792369      -0.330978549649401      -0.109300467447191     
 -0.873087804755548      -0.330232512157055      -0.678942147079771     
  -1.14141816496003       0.473343403843472      -0.212585919976671     
 -0.748270044226799        1.07252430099608       0.284461649073062     
 -0.817526681942757       0.475693469088402       0.322967005362542     
  5.465376003962905E-002 -0.908494751526765       0.309945944868347     
 -0.444498312909569      -0.125540244647475       0.295739525324219     
 -7.846699973681195E-002 -0.487202335072156      -0.660555154909310     
  -1.11449787167808      -0.316675019797877      -3.690937339947165E-002
  0.385717879239822       0.273527877300261       0.140957884800317     
 -0.610305617198950       0.586329093450774      -0.286931798343478     
  0.599208996355034      -0.860072882992746      -0.202705089512730     
  0.735430402926855      -0.121674685663770      -9.942950154352086E-003
   1.35881375752724      -0.312717889564158      -0.914354269712600     
 -0.769909945868447       6.738014342054545E-002   1.21761510695086     
  0.713988602856209      -0.919571660687318       0.977197416269452     
 -0.757868219535821       0.441797761206749      -7.045305588850223E-002
 -0.223040943146217       0.260885682719384       0.804457033122145     
  0.880431948301910       0.317631664897504       0.566813396639102     
  -1.17294307328670      -3.586978672806081E-003 -0.131911426161972     
 -0.623820473891231       -1.08409178457495        1.33383710588271     
  0.487016056675434        1.54409417897457       0.489870123126560     
  0.174570461048692       0.423065085297588       0.112360463136635     
 -0.881871114146317      -0.508546902021560       -1.35628993058903     
 -0.392271057614523       0.127150190936993       0.101004446840371     
 -0.248497426838277        1.16304382615554      -0.474054610736944     
 -0.479010155920480       -2.59440233390070        1.97070847592224     
  0.470494608568615       0.133946596998689      -9.621453339949455E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4508517067327       -25.8161684349522        24.2956914814072     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2293027621943       -3.76491673784051      -0.688146650099928     
**************************************************
     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
--------------------------------------------------
  4.832685865871834E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88855606545685      -0.110929495123382       7.198365263993822E-002
  5.176068221000574E-002   8.17750577376938      -3.490026036116208E-002
 -4.119962709159129E-002 -4.487348989333186E-002   7.93008373785770     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02716895806650        1.47165424637791        3.58974918853703     
   3.12731275665530        1.28075540045221        3.83811263346191     
   6.81294981572073        5.71264535228383        3.87810350281548     
   6.93080742877375        1.41029587570896        7.52389732812518     
   3.02753836633201        5.36281810664280        3.83325821334976     
   2.99457059821519        1.21072124675315        7.78840507289998     
   6.86160404763650        5.35663698012628        7.88042679467911     
   3.06382662350076        5.20564573387835       2.459519093676294E-002
  0.975668370303126        3.42682433792287        5.64718422994325     
   4.91222185571007        3.37060624396081        5.79481467926921     
   1.02253162743166        7.37512513478776        5.70829183585341     
   4.92431867467612        7.27960485427539        5.95612619209356     
   1.10708219870907        3.40607235159694        1.76362043955197     
   5.08160481009945        3.28960254317602        1.82759278359552     
   1.21693584325827        7.36756387489191        1.66330060974150     
   5.15183045750733        7.57237934275612        1.66886711541818     
   1.44307122915998        2.90745694797243        3.53958943645906     
   1.15161796619544        1.14324082923122        5.80681869114498     
   6.98963570083652        3.13888843663636        5.27791063695229     
   4.68578004209202        3.20047775948032        3.83860982947733     
   4.86411318738032        1.23240259437751        6.19643098132587     
   2.97868367181601        3.71972323658558        6.03848327348097     
  0.850375554730052        7.76773057355916        3.50772348767022     
  0.868499759333030        5.43216129248528        5.39214185373566     
   6.89370684704458        7.35709050778265        6.07495450122534     
   5.25240825923728        8.08041957515973        3.68490399976777     
   4.93009465995193        5.55358663492468        5.14660131049620     
   2.94529539906651        7.38930788890348        5.20969934615549     
  0.891561908887659        3.59111869539988        7.81027209714639     
  0.872112768361795        1.22648039800251        1.15995091814013     
   6.96578029284376        3.65484529070147        2.12144746935041     
   5.34394152561444        3.53834354199636        7.70221407146855     
   5.51781023648318        1.24332209060157        1.37691208699910     
   3.22135102776046        2.94885722556322        1.42182219423654     
   1.53451684917946        6.86357397646189        7.82267121495344     
   1.54797204926731        5.43920802737656        2.14875594447448     
   7.00370679380253        6.97447404126001        1.63127176782627     
   4.84612154991138        6.76473389591159        7.63256899928261     
   4.80655348354218        5.51931023130639        1.89202403592127     
   3.21898666888959        7.87778789725359        1.79375146464445     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.527208885025     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.644591241295903      -0.991804381024552      -0.133831701159830     
 -0.547778696980519       -1.32340127212139       4.156332806409907E-002
   1.15983301620055      -0.130695321922797       -1.21485019651118     
   1.03719310685961      -0.148383591717199      -0.351490673625892     
 -0.317797355677785      -4.491484747559536E-002  0.420470405277287     
 -0.910940382159271      -0.418511340247884      -0.126083108351007     
   1.15296822718136       5.340126812683040E-002  7.662470482933297E-002
 -5.848734723380471E-002 -0.147336495073565       0.250816163286132     
   1.08516717550448      -0.124017484303453       0.110718470372101     
  0.619377190206903      -0.172667318021926      -0.956652026220418     
  0.527785771352451       0.427462009010595      -0.505782476980198     
 -0.225174495278100        2.61995254918356       -3.93230371149019     
  0.101948787130208      -0.704589964625061      -0.509986505345119     
 -7.172037723609043E-002  0.723090844122284      -0.191450930356018     
 -0.625032743402687        1.16117802309290        1.03557282557570     
 -0.960773679553397       -1.60446350731707        1.05715716714232     
 -0.487009984918395       0.467600444681718       0.411066361112989     
 -0.106973921527172       0.490029205016757       0.885979696620910     
  -1.43350122976506       9.444296664712394E-002  0.964112380285835     
 -0.217582958444026      -0.523140265252347       9.782758176582806E-002
 -0.626544544117636      -0.548343391203228       0.164767281887390     
  0.768873872930934      -0.798072115533351      -0.328775818823886     
 -0.572133720564556       0.259350830213141      -0.127154640842397     
 -0.416069822164809       0.797017190468257      -0.352401704804831     
   1.38889555742502      -0.192504807422753       0.221833734901065     
  0.605468054649365      -0.709511367898066       0.430680395427394     
  0.990342173402068      -0.557339609153065        1.15922429082900     
  0.263788267787609      -0.254518393683019       0.887314504632591     
 -0.720851830246278       0.451986814031558      -2.593934191536204E-002
 -0.354016140645899       0.154723863333138       0.304520141064021     
 -0.235192090383834      -0.119060353669717       0.245200876563504     
 -3.419487380581144E-003  0.299613045678019      -0.706951697760601     
 -0.217691247442816       0.666561514180561       0.198512203936197     
  0.168228956047943       0.592901413803448       0.274968142901238     
 -0.778452582036903       0.530261924496307       -1.02501345671382     
 -0.541937321923693      -0.560091848777533       -1.00663661900717     
  4.284271445948359E-002  3.029908393836606E-002 -0.194538611668439     
 -0.485198470064389       0.144338196236703        1.61013348222881     
 -0.280211657106956      -0.489471528663900       0.717658465486919     
  0.639100418475884       0.617007466554404       0.132123377088688     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.74241874160431       -25.8689799680366        16.9082761991814     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.39158367219914       3.336291739478423E-002   2.20282077634544     
**************************************************
     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
--------------------------------------------------
  4.832685865871834E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89155482079777      -9.655771391053426E-002  8.259605484652704E-002
  5.177374824630079E-002   8.18133694481821      -3.274904753583054E-002
 -4.121250424848313E-002 -4.488751533506883E-002   7.93256232661355     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05195179979678        1.48333237941126        3.58905276589376     
   3.13198839320353        1.29705784150646        3.85271847721228     
   6.83201139014154        5.72278679992498        3.89725649356881     
   6.94506086216972        1.41597742186066        7.51641347407463     
   3.01621935458834        5.37063736978596        3.86281835787539     
   2.99491821498310        1.22477222041309        7.78836827187163     
   6.85260393871965        5.37693684973041        7.88238943508129     
   3.06399779343069        5.21634792917653       3.984770726842721E-002
  0.971165907455352        3.40879362168785        5.64929825014012     
   4.94179569454066        3.39705895552224        5.81573595700666     
   1.02214314018629        7.39335634419067        5.72624723800299     
   4.93729899018303        7.28420703622429        5.96978338892827     
   1.11055187471559        3.43192495960443        1.77931752331211     
   5.07166142975096        3.28370277668704        1.83552960316338     
   1.19086876101868        7.37254835615577        1.65846175218269     
   5.14056171620787        7.60603478873124        1.68117135636422     
   1.41724715076867        2.91766040373663        3.58150740137058     
   1.16378133136412        1.09856921384413        5.79150868366108     
   6.97800682961950        3.14823530069663        5.29051711427555     
   4.68997131515191        3.19012459941355        3.85445796389557     
   4.81816840321232        1.24136675894313        6.20558109502926     
   2.98969518360136        3.75918312417873        6.06633498241975     
  0.785713706420897        7.78417255414881        3.48769232350591     
  0.927737044013096        5.39552994494784        5.40422292003018     
   6.95308007868463        7.34936993829071        6.09028443957115     
   5.25916588624790      -7.669485403880799E-002   3.69314996471518     
   4.89370743540586        5.56664372073602        5.17759522843006     
   2.94467521674239        7.36323530463963        5.21714573037756     
  0.863051973614835        3.57892484890875        7.80033641601828     
  0.864863527981702        1.23686486080781        1.19540857694412     
   6.98281062725605        3.68635796423525        2.15106851130920     
   5.29447895265097        3.54278750744510        7.71232721494668     
   5.52120058152428        1.21489215553638        1.41741011103028     
   3.24046824744389        3.00488943612145        1.44688157296512     
   1.58829031244592        6.90805906091873        7.83122045264396     
   1.47664860624586        5.43870371503995        2.12906051032811     
   6.98932068619910        6.97946093893026        1.61533093785107     
   4.84777432679546        6.78888198937229        7.64061582956920     
   4.79924952620149        5.45088156480175        1.94148932690115     
   3.22936837212646        7.87590322698215        1.79954749584230     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.449198324524     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.624272719145372      -0.908657332675615      -0.280507178620053     
 -0.478702335089298       -1.39814911336575       9.142412911014890E-002
   1.00351496173563      -0.121869777332586       -1.29081950022697     
  0.826382704356418      -0.165332180661803      -3.920706683122063E-002
 -0.506225974562322      -0.138192690838432       0.125512700934188     
 -0.951463941589281      -0.377420016032744       5.450875865348134E-002
   1.11841777499343      -0.176628944320540       0.242122164266063     
  1.550086513346741E-002 -0.102122541974456       0.205109577105379     
   1.19233366112651       8.290281664246694E-002  0.200829406261107     
  0.101261525828155      -0.279756609950735       -1.22078034721291     
  0.962738831116429      -0.546494818585661      -0.687199413891836     
 -0.434875272556016        2.78391241392872       -4.02002587039669     
 -0.114765342990990      -0.860818791629891      -0.557286841096289     
  0.467417041756646        1.14504653634497       8.587865566115233E-002
 -0.441101661520177        1.21555035247154        1.06860968496796     
 -0.765071552073197       -2.46487401019840        1.16342477169918     
 -0.206162859695765       0.421761150312419      -6.902856245164657E-003
 -0.126222312744127        1.29519683081339        1.02832995719824     
  -1.32285092095186       0.104095323915438        1.18570705982104     
 -0.241803357658272      -0.531696615054173       0.134501376569478     
 -0.300251041952646      -0.717550265512945       0.179041002240522     
  0.749766954971990       -1.13689591322921      -0.474967151238101     
 -0.393157257167424       6.198094876439089E-002  3.030014676154002E-002
 -0.761803519738215        1.24640297562048      -0.424777789059408     
   1.06945806351620      -5.514308663410678E-002  0.274392054747205     
  0.186917736384146      -0.916173204931136       0.493918717922395     
   1.54355460148383      -0.621702282590821        1.01481616450957     
 -6.864531970833192E-002  0.134440065935087       0.511002795864708     
 -0.606190010104393       0.313012053298816       0.276598013083775     
 -0.356640633234781       0.169027396960307       9.531537133921582E-002
 -0.647803797969678      -0.338040763625811       9.622995637827392E-002
  0.459678980204966       0.280571141215478      -0.490933584431586     
 -1.697476357597456E-002   1.53680644730328      -0.380429693455157     
 -0.291864977175722       5.721746090131884E-002  0.132885353853855     
 -0.924342932776951       0.607728575673291       -1.06541186647709     
 -0.159241608810878      -0.379363832323522      -0.633331921792286     
 -7.318274530006184E-002  3.902152473009723E-002 -0.239584008667250     
 -0.418693269202121      -3.373811706027290E-002   2.36138284229858     
 -0.225862133725352       8.083901851340501E-002  0.450417731011526     
  0.504690922693447       0.712084122675040       0.312809678997848     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.07212585120343       -24.2796883954048        11.0084492152163     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.43376458839382       -1.98096425755981       0.842191751183979     
**************************************************
     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
--------------------------------------------------
  4.832685865871834E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92868837020054       3.909485491062052E-002  0.155276720076808     
  5.184519456949690E-002   8.20216662763192      -2.113212756341284E-002
 -4.141066735929582E-002 -4.510334909328811E-002   7.97070466366291     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26873278448850        1.56325294589518        3.53302393562444     
   3.16213041976414        1.38701661091695        3.99229736102732     
   7.05037202297669        5.81995174350710        3.94857806524087     
   7.08274193083137        1.49289328028861        7.52588385396636     
   2.90942936431236        5.40238779860369        4.06181021427493     
   2.96083725375884        1.33308439001036        7.84063604182345     
   6.85660294221365        5.51510978410015        7.88849801483180     
   3.09592462263261        5.32845050635949       0.157382642934697     
   1.09402935218211        3.35282021270413        5.82450881394419     
   5.03647346219285        3.53106564889390        5.79134049072367     
   1.19785076123258        7.43950330733011        5.76566568786679     
   5.02125693806149        7.58302409628082        5.74648327157257     
   1.00829441733907        3.52261159465314        1.80498460203672     
   5.11915556913328        3.45166312624514        1.92502483874919     
  0.953810695304488        7.59687692923533        1.68781733827074     
   5.06219032710141        7.57198695397950        1.92725379390641     
   1.35722305455576        3.17599068278573        3.90450527929422     
   1.24599526738448        1.44011037094743        6.12597137154641     
   6.95619437842682        3.12991505549240        5.79353352188929     
   4.76509521519373        2.84683024658640        3.98185671839501     
   4.62952439820981        1.10358385470042        6.21644002584543     
   3.11414317811913        3.51842965422918        6.09334934958567     
  0.551630053828782        7.68134871214254        3.68798402286115     
  0.903054471528186        5.52727821872189        5.31976909483468     
   7.06535297894468        7.44996279905244        6.37347813133824     
   5.56105354926455        7.81026942238133        3.78957938218312     
   5.33638328671692        5.62723276459138        5.65310256782699     
   3.07662835771951        7.39036938382381        5.31221423098003     
  0.532051145913473        3.55467663502652        7.57701288767472     
  0.708194526694350        1.35201207212524        1.52189140546035     
   7.04189363009998        3.73063891666804        2.41060785387561     
   5.26857871410410        3.77903843343640        7.82342207266003     
   5.45881461271441        1.77567570787851        1.34883805933767     
   2.83982736343011        3.31903608839016        1.52103122375188     
   1.51562051299062        7.46872095677337        7.79745788071557     
   1.22135267933093        5.67720429541220        1.90313994698158     
   6.89234343014842        7.18340019311026        1.55212578486856     
   4.67286837543130        7.12333796172751       7.367765110825222E-002
   4.62420913764834        5.22066559881355        2.42019472669644     
   3.08964074474546       4.562287667716471E-003   2.27076640866521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.578117861478     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.94450069071901       2.093891162732574E-002   1.32355652471512     
  -1.10757272196238      -0.419032047578191       0.439923838566271     
 -0.709930069065190      -0.263675293303893      -0.689913224543052     
  -1.23157193727810      -0.379350588358877       0.939441002069821     
  0.782762377480689      -0.607389851253709       -1.01431988406717     
  0.442840697352230      -0.651740931740190        1.15161117330611     
 -3.430784929817401E-002  0.314271463175845      -0.945339576493212     
  0.429799896902414       0.727583138920209      -0.262317857114895     
 -0.780612033531925        1.16191507584994       -1.31582204406160     
  0.489440544520618      -0.817181547810848       0.977717354475232     
  -1.57111580675504       0.764459038782583       0.583445317291810     
  0.774385196023343       -1.98094644669387        1.28371130071448     
 -0.465748998168028       8.404138828329093E-002  4.232561435772720E-003
 -0.686802118852427       0.442811650042085      -1.031457794342380E-002
   1.37434543669976      -0.177947354096850       0.211046200919834     
 -0.974796799527318       0.402460687420628      -0.485558694049337     
  0.194849378073768      -0.140154513995489      -0.417510413229688     
  0.353505095521873       -1.84280494806047      -0.568800401832980     
 -0.827088356427241      -0.169993970864587       -1.41127149300472     
   1.17685183319719        1.20306681660485      -0.333026454373108     
  0.558455185462550        1.06295267776333       5.353586415244768E-002
  0.191020378840059        1.10679187893858       0.305952875702489     
  0.727567582374912       0.700590704543037      -0.559676100070559     
  0.549615225051335      -0.524456989904607       0.857427556266962     
   1.00849125527466        1.01185922123308      -0.366173555233441     
 -0.166256106665745       0.670356028660826      -1.505479532687907E-002
 -0.723047755838605       3.992709105676257E-002 -0.591461961800046     
  -1.01982651531673      -0.340564657992809       6.030262189108048E-002
  0.928470694122994       0.777418624767365        2.01798924468040     
 -0.132159810576326       0.353039421262547      -0.344425835795057     
   1.32007162397172       0.669595800709439      -0.209809215255691     
 -0.636603558378767       0.762505202861997      -0.250969762021704     
  0.110946674023606       -2.21167087042522       0.541079350120531     
  0.237500800315828      -0.260236053208954      -0.477749545130413     
  0.242221400525730      -0.539300671356541       0.458092255324267     
  0.787791569257250      -0.919334582576139       0.106829470293460     
 -2.045646815444012E-002  9.038359909063320E-002  0.420611868723049     
 -0.357641857276464      -0.265555524742598      -6.940905686196430E-002
 -7.636798535308978E-002   1.06961579292356      -0.444975702783380     
  0.794259766079601      -0.927250754754301      -0.982927436861917     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.75032445776724        1.57746715015594       -6.26893842772957     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.1211191966920       -2.16078569894756       -5.22981298536463     
**************************************************
     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
--------------------------------------------------
  4.832685865871834E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93586497650654       5.556896134259898E-002  0.162019977334243     
  5.184784601810131E-002   8.20486026401094      -1.835307370465396E-002
 -4.143335255759103E-002 -4.512805718141335E-002   7.97507109935298     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.28506411304408        1.57298881404575        3.52771206691782     
   3.16247065055510        1.39160640585592        4.01117013835365     
   7.07686113470315        5.83056737641888        3.94828057562001     
   7.09347595403907        1.50681750521510        7.53606619607818     
   2.90370969223796        5.40272982016788        4.07700213609834     
   2.95525732342712        1.34334263992637        7.85491835949445     
   6.86130058426055        5.53315539159123        7.88630895260104     
   3.10435564329550        5.34559602839783       0.170441816456654     
   1.10463930618012        3.36902316000147        5.84880676145299     
   5.02980191181840        3.53339399778576        5.78928607653294     
   1.20555947455010        7.45893561139487        5.77534207742731     
   5.04448327736704        7.59382526698140        5.72648816574522     
  0.972943303230416        3.52897241058280        1.80131685134306     
   5.12473385673036        3.48564738204124        1.93135015241339     
  0.939107117217414        7.62644166128126        1.69479025795688     
   5.05943508043401        7.56251761006000        1.96161695467619     
   1.38625121916845        3.20737392246976        3.88846934994279     
   1.26219187791084        1.44166440235514        6.15745869123597     
   6.97884819154453        3.10750703888587        5.80015547575722     
   4.81413618865199        2.83127271722312        3.98370992722428     
   4.64955540950192        1.16351057658805        6.20352141451507     
   3.11694170368168        3.49750412396976        6.10251180149997     
  0.598655063702048        7.67376065094769        3.72782918411838     
  0.898082271804945        5.50096745691218        5.33118340149097     
   7.03972200231518        7.52852902185384        6.40026311564567     
   5.55626982117909        7.77604267710807        3.82891103360589     
   5.38484028339123        5.65502776497328        5.69655781493804     
   3.10544382385542        7.41278085700664        5.30721961331067     
  0.543926467301650        3.58428441270979        7.59641668349234     
  0.681836388615201        1.38104110893792        1.55277954337774     
   7.10303488226750        3.74740717875859        2.43082322724115     
   5.25822770604061        3.83661585447008        7.83711424912693     
   5.44726921244562        1.80342844581070        1.34631888624832     
   2.80239929249653        3.31578034084243        1.49525838234254     
   1.49704789028602        7.49908342659851        7.82722617836023     
   1.25665353364163        5.71405716630588        1.88265008946627     
   6.88108850856818        7.22960259489676        1.57549220143495     
   4.56834490968767        7.10769406390744        8.03240249625776     
   4.60914779297147        5.26454521847597        2.44334782558283     
   3.08325303021345       2.593847519660360E-002   2.31705692975372     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.359744645662     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.18681983881525       4.711974269477144E-002   1.79737973579246     
  -1.04043691293923      -0.126482880878549       0.558173298298620     
 -0.659435800272204      -0.269413703768842      -0.535803352018657     
  -1.37149504771924      -0.371368718403183       0.902738140832450     
  0.637732559976083      -0.453582827606124       -1.07709684638562     
  0.811630213066791      -0.688689051646708        1.08992594901066     
 -1.536618726356055E-002  0.588003436481590      -0.965035427068310     
  0.206904396865555       0.675103254534792      -0.269551192124819     
 -0.871935275740875       0.933715813024933       -1.67602117776786     
  0.847359212857946      -0.959953373840937        1.05061749008848     
  -1.37969452361535       0.711847255992096       0.593971431956656     
  0.550664388150918       -1.07679301752899        2.11070003899698     
  0.669245005425025       0.148414997123144      -0.168543976410877     
 -0.597895716469585       0.200553511205501      -1.279191299805506E-002
   1.61727187701755      -0.510224316663499       0.282087958955492     
  -1.43392954838041       0.494151556639506      -0.806173575477976     
  9.013031586263429E-002 -0.207818624655249      -4.329132722910545E-003
  0.284542437070283       -1.45719180291404      -0.699015678368091     
 -0.942022480167573       5.054453373991306E-002  -1.33673575479524     
   1.04715756036049        1.34820180130956      -0.550408156313244     
  0.524933845212818       0.244013752182912       2.763850330823869E-002
  0.271338626902352        1.26109718739097       0.184769959409028     
  0.427541774739641       0.714856091780251      -0.618203832893710     
  0.441305947900614      -0.325739998847306        1.01638904544636     
   1.25809104466166       0.675990131517186      -0.348581110014779     
  7.765253163818854E-002  0.795908234876826      -0.613759409708595     
 -0.680538303201020      -0.257398807854393      -0.725973874496645     
  -1.38582884155087      -0.492355959924697       0.212106849499535     
  0.710488529749895       0.733298591709872        1.89088010085945     
  4.034136604025780E-002  8.342667918865966E-002 -0.612982178739335     
  5.160976018470224E-002  0.826605160338380      -0.194213082470347     
 -0.534195175900181       0.668590374698198      -2.130143428583244E-002
  0.159824943336226       -1.90726440349511       0.608740199648010     
  0.520304762208605      -0.154190788377824      -0.401575979357932     
  0.159688376738853      -0.483532925692425       6.609752644308829E-002
  0.519529802351004      -0.849877902793457       0.253681570984014     
  0.200280842386181      -0.121095669269665       0.288410878917864     
  2.211703591077606E-002 -0.147989180531298       0.479387644225256     
  0.107336181233865       0.724249782293684      -0.531870298429926     
  0.848550628530720       -1.07934664273078       -1.24474886617129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.01746392757190       -2.58432128345881       -7.64344288124429     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.9094337340872       -3.60016210716012       -8.64676440704651     
**************************************************
     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
--------------------------------------------------
  4.891349440678879E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94377509895480       7.285521006061059E-002  0.170490687589727     
  5.185505621467081E-002   8.20773577336431      -1.623521812010808E-002
 -4.145967681584060E-002 -4.515672883258502E-002   7.98013797949303     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29867812043185        1.58276921070609        3.52636771900019     
   3.16238898078370        1.39624505919430        4.03272028952485     
   7.10382244047361        5.84167775121968        3.94898033771225     
   7.10299093887469        1.52111251512051        7.55090770360842     
   2.89978398461187        5.40389694802393        4.09029067365776     
   2.95269679806318        1.35439262968347        7.87280724551487     
   6.86760487166254        5.55282284133881        7.88523838095003     
   3.11338837938665        5.36454822371383       0.182511285607467     
   1.11340249862687        3.38727220182524        5.86618081504149     
   5.02831988364945        3.53282316965604        5.79499019944028     
   1.20633057676517        7.48136715470621        5.78834540762983     
   5.07151721519701        7.59888459875146        5.71791089028809     
  0.942223387211288        3.53492144966674        1.79639860223725     
   5.12844620803022        3.51840800295639        1.93746841416115     
  0.928271880485236        7.65607130458017        1.70499085351859     
   5.05197407264234        7.55644271797647        1.99250874769362     
   1.41990007656104        3.23524254071893        3.87574021385017     
   1.28162935324436        1.42837612405912        6.17389830419581     
   6.99469099279415        3.08876470994805        5.78914055763260     
   4.87661523711994        2.83294546452994        3.97658690581823     
   4.67679888428191        1.23368027588159        6.18971313688900     
   3.11673341768795        3.49064684907030        6.11638192429958     
  0.652917177613234        7.67635615086726        3.75699020897383     
  0.902690779170364        5.46488171843452        5.35762374477350     
   7.02342295208350        7.61369657515353        6.42509196407118     
   5.55394898913096        7.75249023970242        3.85665898018613     
   5.42373575401165        5.67758633987452        5.73705577341332     
   3.12983195614323        7.43158289503320        5.30210962787179     
  0.565225353663764        3.62492910831871        7.64137145595268     
  0.652590756496156        1.41020490045666        1.57581651690913     
   7.15770324156580        3.77779062968803        2.45187347429483     
   5.24155486598424        3.90312983554028        7.85250843847032     
   5.43967418682814        1.80921113265892        1.35441121424788     
   2.78325715521102        3.31014779504043        1.46448629028429     
   1.47818577154770        7.51942503210115        7.85119767018391     
   1.29660655801982        5.74016961659555        1.86195246842018     
   6.87536769754355        7.27763587500788        1.60569450673178     
   4.50649866775849        7.13320552165568        8.03271219000711     
   4.59746080604850        5.32631684469707        2.45542445780997     
   3.09473320136197       3.222594281405785E-002   2.34819798281259     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.231827041345     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.49623415910654       0.129663997043100        2.24856074456960     
 -0.779616495106059       7.096238889253986E-002  0.571083283097809     
 -0.504829857424467      -0.262388774079719      -0.335676660183169     
  -1.41402099086413      -0.302725770880459       0.821982551437845     
  0.488105530160033      -0.225692655457208       -1.07501358534188     
   1.07234471749998      -0.712123888467853       0.963236269703451     
  9.009708488203855E-002  0.865387045995284      -0.917814015887643     
 -0.100801990984959       0.578149638392729      -0.313724092571929     
 -0.974988049814890       0.601199462455873       -1.57389416227927     
   1.03048165199480       -1.08133387541531       0.991390506587432     
  -1.15802681978198       0.641565446672527       0.585936115874480     
  0.186274315098214      -0.295620363860221        2.71033951502630     
   2.16528327220880       0.195936592823889      -0.476630444851743     
 -0.570830171287416      -8.882340631885330E-002 -2.403408514510941E-002
   1.86231338909791      -0.920053347097110       0.229399660647984     
  -1.67414953006202       0.594399986672222       -1.03503593772278     
  1.629354096935431E-003 -0.315584589413846       0.294369764069462     
  0.151232288687927      -0.363474853617864      -0.711738324251605     
 -0.814601113649846       0.257371891194681       -1.04339118851996     
  0.640356268603628        1.32391650981766      -0.645491862640423     
  0.436453597814125      -0.537813065049379       6.099823819886018E-002
  0.365204523156008        1.31510111241489       2.259238582520331E-002
  0.147514237728649       0.578539198179354      -0.589047284194734     
  0.134275013364780      -0.517223525686192       0.986620924751835     
  0.711894345175331       0.272674625643081      -0.449912690551961     
  0.286028776955588       0.855410672201061      -0.810102518986883     
 -0.561715416778032      -0.371794929671373      -0.844066188245347     
 -0.712239640453765      -0.499972620188507       0.283470315675990     
  0.439669169101242       0.521541618800528        1.20185180116596     
  0.305751610924528      -0.187564852290383      -0.891106961243712     
  -1.32426264300966       0.948357247389760      -3.787656710355975E-002
 -0.354904478493342       0.408896306563678       0.186534135291152     
  0.187554181344303       -1.28340911560892       0.649330849302748     
  0.604491848538744      -9.551004737213452E-002 -0.227917119421885     
  3.873228994338954E-002 -0.368907331690990      -0.175251401735505     
  0.212846522270873      -0.652051322308715       0.483376608789107     
  0.377060894819606      -0.329373474129960       0.146717481633464     
  0.435643820785299       6.153269747827586E-002  0.651472353826120     
  0.315364724230681       0.196783085715923      -0.612345120197294     
  0.734976256943721       -1.01194644314873       -1.31352750476959     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.6536650240457       -8.69775403765213       -13.4419524009885     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.8241564448929       -3.58905712662428       -14.7561895067991     
**************************************************
     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
--------------------------------------------------
  4.891349440678879E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88632546199002       0.140738215973858       8.317010794143070E-002
  5.310858278192609E-002   8.19483791467204      -0.274949913423069     
 -4.093362696601927E-002 -4.458376994152837E-002   7.87888416593396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06654773457738        1.85236336031473        3.67184298755013     
   3.10297256267640        1.51171859117263        3.88249250843738     
   7.38278358667545        5.89407218036200        3.67991407983035     
   7.09733945079674        1.87595923479649        7.51469964504966     
   3.26635937560255        5.47789344068957        3.81885441884080     
   3.32143556070523        1.59687413882778        7.61431581439965     
   7.40132943805060        6.04847144646202        7.40993908092729     
   3.43053852745946        5.60034221245490      -2.004961185700887E-002
   1.27849417868397        3.65474520830305        5.67838739591015     
   5.30678128004329        3.79817210828518        5.66099926565274     
   1.19500170603406        7.77938466741762        5.35023180100112     
   5.21015643619562        7.86782926349388        5.40078667389913     
   1.24967591343054        3.48419365603449        1.66371141295862     
   5.26829391684495        3.66716240169333        1.72488411391151     
   1.30889912023538        7.89811700622074        1.44459407852183     
   5.23032697061487        7.78307210133319        1.57728753384003     
   1.44723028061907        3.25531830646424        3.82617967485058     
   1.36915054085914        1.51753116649922        6.19087465955154     
   7.21303505692248        3.56275129272070        5.38002606213938     
   5.04061907148878        3.25696046088350        3.63339124537792     
   5.20590820627063        1.46048429960194        5.74130233780684     
   3.34749666867261        3.65108217132448        5.84542254971736     
  0.828025782332085        7.98371024942744        3.46974501251360     
   1.26350938859319        5.60773115828056        5.37144851884049     
   7.14096089554429        7.89438356939510        5.82718256840256     
   5.54839401307705        8.16647724231621        3.28981828442924     
   5.43048178116364        5.89734831071647        5.13751965950300     
   3.07700012118272        7.70091648292531        4.87649269199968     
  0.882186843827760        3.76536143740610        7.57617294433801     
   1.30584020314291        1.69911297675224        1.39864464837442     
   7.20947588595225        3.95139294943370        2.19542465600227     
   5.33213597697259        4.03891270218725        7.68026374249060     
   5.76956012734322        1.52304903552486        1.24191643105922     
   3.30185262707403        3.20779542138691        1.39884953535555     
   1.51427229904333        7.44949110885295        7.40247551658927     
   1.60686722518031        5.38080611676579        2.06432534919395     
   7.44792261552687        7.22909039532926        1.26525378731056     
   4.94228637669943        7.37812649481245        7.55601420697821     
   4.72364012806114        5.66143274894395        1.96109952953116     
   3.20116180768383        7.93761753451675        2.01006599288701     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.958633491158     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.141367728213192      -7.316592762856815E-003 -0.284002144495982     
  0.396311003164802       0.258365821732132      -0.678240118555764     
 -3.083341466587263E-002 -0.110602560231403       -1.34542282248612     
   1.99283450784750       0.153041900273065      -0.826726204070338     
 -0.333528498520395       0.288968325507585      -0.704353213564936     
  -1.03159768013820      -0.487250502411104       0.336891026883628     
 -0.500018974634841       -1.74912389967697       -1.04949477811069     
 -0.930925967124651       0.270095783632196       0.278973525395128     
  1.578713681441998E-002  -1.30072642025359       0.579010665021662     
 -0.581747552531060      -0.275486106428654      -0.384067126822523     
  0.812226053623238      -0.159846392282869       0.980852092875425     
  0.141114002335670       -2.79439415509864      -0.279416625719745     
   1.12316019729201        2.45039477336852       0.756389987925931     
 -7.598846253749850E-002  6.384196572906194E-002  0.538809256668355     
  0.359786552727787       -1.46262770555284       0.713125834478617     
 -0.124666672417999      -0.556520493074924       -1.69463955424285     
  0.529492431541700      -0.410810144980361       3.749940251422997E-002
  0.540877984432948       0.876600860303466      -0.763817645366720     
  -1.78807805995336       8.431115775785911E-002  0.409633678050572     
 -0.645241845234429       0.135454105531023       0.117118190591419     
 -0.702181676109507        1.76456830498383       0.910994696567078     
  0.907194885652374       0.380257449167401       0.352903540664126     
 -0.307780461558791       0.352939095719292      -0.811836772894337     
 -0.602073412779982       0.450693351761977      -0.452956241939370     
   1.06556744683780       0.197834823204468      -0.136500735914865     
  0.601659910907450       0.278237466056891        1.93122260685468     
 -0.361703787683462      -3.259225212992536E-002  0.171940626499387     
  0.929398626270045       2.272287877939904E-002  0.968219128776022     
  2.338751630644642E-002  0.973512323683103      -0.961975388203731     
  -1.38305824677422       -1.27230345797569      -1.702150235754403E-002
  -1.07534482593445      -0.405409701117171      -0.227700650537464     
  0.982477488358057      -0.373847799023849      -0.694954831178139     
  -1.06588842806982      -4.496195436838277E-002   1.38369401093745     
   1.09735508442079       0.522602337956051       0.130625261529158     
  0.794376255610970      -0.450423229282766       0.541973924440412     
  0.267127678797100      -0.126557873508024      -0.349055076865856     
 -0.892430394593076        1.44494846270955        2.14563866689511     
 -0.595678615348048       9.357897564246981E-004 -0.306760100699333     
  0.534138952894155       0.560413357243933      -0.116510805704731     
 -0.245832151134074       0.471658045908645       -1.19509585262961     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.29957148009958        11.3912441921730        19.3621038158326     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.5729496508246        21.0301498853451       -2.09717954403474     
**************************************************
     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
--------------------------------------------------
  4.891349440678879E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97709009107448      -3.711007361513078E-002  0.210685124714125     
  5.051005534396228E-002   8.06546765058563       7.051990557433896E-002
 -4.149277960544302E-002 -4.519278347131691E-002   7.98650958799278     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77446902230818        1.76241933178888        3.80850637900112     
   3.62486183011734        1.52187204412900        3.86331008331538     
   7.48721319852573        5.79490757864616        3.88726051642246     
   7.72283326837846        1.56151243228884        7.82815683421067     
   3.62651067184946        5.47595835946000        3.85537791171457     
   3.62808786149937        1.29268740745842        7.72852562357763     
   7.52301276207931        5.62878442196984        7.82351241778336     
   3.28961146556461        5.37759448946307        8.03376558483331     
   1.58251240393860        3.74113028675472        5.74979953901044     
   5.58713816510206        3.60475541573526        5.74147553297479     
   1.65046456986901        7.56251455497769        5.79889318546885     
   5.55144357729505        7.64726467880784        6.06307653365884     
   1.86459833830544        3.64319534053656        1.77259653302422     
   5.75922287841358        3.68186542146489        1.80702912967137     
   1.75670636548803        7.74370234844232        1.80485036036222     
   5.63179589164591        7.72922382480586        1.93000348529933     
   1.93951612347648        3.53372292703117        3.85101188409776     
   1.95836898044139        1.78487680861406        6.05882619247459     
   7.56028127330207        3.36869212537592        5.45559819393657     
   5.32306210549578        3.48290918720718        3.66368764624641     
   5.18387165381064        1.63318906231530        5.80227290462899     
   3.60891070876759        4.03643143879392        5.92414606220664     
   1.46294163003214       0.123833713657494        3.62127050171559     
   1.24690374094389        5.61292897890809        5.63753717630419     
   7.89435817133473        7.90480411530521        6.30686783615919     
   5.84774268961537        7.64585279596010        4.07753508177918     
   5.91752583484513        5.73670113774561        6.03601820297754     
   3.44601978341975        7.60966671292347        5.73056828408213     
   1.36250881778587        4.05176774520611        7.82638273572220     
   1.24747896677379        1.97884101110553        1.46848309857446     
   7.46747724759468        4.27009413458205        2.26923552346762     
   6.11403608285308        3.72081358605621        7.85344951746281     
   6.17138950320464        1.70256254083727        1.86997950895834     
   3.80519709659461        3.27072932898686        1.27861818940558     
   2.08622288398447        7.43884792748984        7.94005163366539     
   2.17352209032428        5.68284319511525        2.01225552081725     
   7.63306814306199        7.36805704413058        1.61915212262789     
   5.41471388625279        7.78216848657449        7.90722115984105     
   5.18854442257528        5.63640107143598        2.01771973883674     
   3.64073395031350       3.523477639842174E-002   2.06108930483481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.683478468854     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08589098276780      -7.610462742059038E-002 -0.357378253431683     
  0.398333983394857       0.417438357174250        1.02849153780455     
 -0.134590124838024       0.395049140351209       0.569698004848248     
 -0.777003264945326       0.650338680670670       0.205532901253825     
  0.634222124846443       0.329101169488358       0.672399230776717     
 -0.220354757621730        1.20164600911652      -9.288684245938574E-003
 -0.285884823645310       0.190801255982482       0.441726121370662     
   2.83575077278181       0.779609101964981       -1.66085898548843     
  0.352232122129352       -1.20697197793601        1.03097887763142     
 -0.188212213418054       0.449442147712426       0.994610028609125     
  0.351810891124737        1.04927197303450       2.825806038228480E-002
  0.607774932604980       0.220755197079493       -2.47338950374719     
  -1.44660991231632        1.49151398965091       0.700910522002248     
  -1.30973280757409      -0.496267652657903      -0.216878940001431     
 -0.811487369033326      -2.514291274712208E-002  0.359697548049827     
  0.711777254610190      -0.176159904200704       0.403279760657388     
  0.411658934744493      -0.654829413979098       -2.47987417876033     
 -0.846418449457292       0.489485066486704      -0.127254008233913     
 -0.518080289196784      -5.434614023513754E-002  0.435789022348993     
 -0.634009921336106       0.515672286059684       3.599141232753809E-002
  0.237262316698816      -0.579355661809030       0.366812289587922     
   1.02262072562480       0.379575496511116       0.148184791263076     
 -0.373983031274271      -0.577700005214604       0.323477023376729     
 -2.554347263050513E-002  0.202204182945945      -0.633218677367675     
  -1.94333793308047       0.251681350790392       0.193507687431518     
  0.240514639423148      -1.111030977498947E-003 -0.517424849399745     
  0.209877032879766      -0.484885166975190      -0.808892555520965     
   1.48353499424314      -0.810213773950285       -1.04542782716640     
 -0.255793742368166      -0.319611550718453       4.208522310420889E-002
 -1.314185445971874E-002  -1.55188333572870       0.211809560658602     
  0.689603047141113      -0.664661478027230      -0.305334375381564     
  0.148667977275645      -0.550706750896999        1.16464396336805     
  0.189750255221086       0.634483743768120      -0.236162227744228     
  0.493520248472724       1.862807267126942E-002  0.363083668259464     
 -0.588253326561179       0.435637520186558      -0.295458343742811     
 -0.622975134275513       -1.50412882417932       0.939626102938282     
  0.817534845298524       0.109944999175386       0.637724191554152     
  0.217470777675761      -0.318528235392045       0.536299845701769     
  8.683126535485962E-002 -0.415058046884558      -0.388654763396206     
 -0.103481257242822       0.212692749775643      -0.274014988744138     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4858500567879       -19.5418184794628       -1.79879700366047     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.57359941356489        1.89646236953399       -12.7666262724388     
**************************************************
     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
--------------------------------------------------
  4.891349440678879E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98142502958653      -3.379757810841865E-002  0.219048390494364     
  5.052940731657575E-002   8.06484346370350       6.600622043304641E-002
 -4.152205199464510E-002 -4.522466614488626E-002   7.99214392291453     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78577660281781        1.76310416734999        3.82842011884479     
   3.63047116655766        1.52395442101094        3.87081496978976     
   7.48810797396116        5.80314475873421        3.90246034910948     
   7.74047455515700        1.55376847274624        7.82401517972803     
   3.63885154989102        5.47650787841411        3.85740993497143     
   3.62811429909115        1.28709480023443        7.71947451466001     
   7.53204296656116        5.63880763721870        7.83676014166165     
   3.29973880012553        5.38617466045720        8.05030178641414     
   1.56682297400503        3.76592200140095        5.73832550977469     
   5.60019194270452        3.63066729264439        5.75934632598717     
   1.66372119546722        7.56666469546379        5.79850715145268     
   5.56483725158596        7.63213488792385        6.04535064279409     
   1.88602086149042        3.63740303170929        1.76611856391212     
   5.76551753764749        3.70009325677299        1.81711748884032     
   1.74831959598723        7.75514519808204        1.79206427635508     
   5.64862342014272        7.72709809894008        1.93625920629930     
   1.94641378629152        3.56394619251021        3.85108812184965     
   1.96749826025913        1.85188047987137        6.06512121133583     
   7.58747520916129        3.36212078838583        5.46001762497055     
   5.35773823653775        3.42358729425521        3.66072263250532     
   5.20023799019253        1.62685803499269        5.80507814778195     
   3.59223632760387        3.97985731998108        5.90082050693717     
   1.47855411953646       0.123048988482831        3.58303074917012     
   1.27944481854277        5.64264458880023        5.62274036345636     
   7.85945998540447        7.91797454362528        6.31291544970146     
   5.85643651251460        7.64946957540985        4.08898221997129     
   5.87545688418133        5.69239451793836        6.05372913621252     
   3.43296734936578        7.64590922360499        5.71760939270231     
   1.34523850881376        4.00360519298205        7.85201787101362     
   1.25387152434943        2.00952779569588        1.46794316373263     
   7.46148516370096        4.27951253604368        2.33033916519109     
   6.12548702205841        3.71704793164094        7.87827754792440     
   6.20571089594938        1.67901147140759        1.83490085381708     
   3.86226525479333        3.28348919306186        1.29859288737425     
   2.12467664264230        7.40533673710907        7.94944405681192     
   2.21032923394702        5.69920414773864        2.02700812628632     
   7.64920670961656        7.43466485220776        1.59203573064709     
   5.38610806635234        7.77849624704298        7.93245963661543     
   5.18776937075941        5.63987659979389        2.01839508059036     
   3.57526410633089       2.537033410815918E-002   2.05399847970907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.267380531703     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.14767863569936       1.497337739808877E-002 -0.696254478270693     
  0.354735821648804       0.573995282509193       0.863060023257483     
  0.117877945655186       0.318136260210349       0.514934586403924     
 -0.916795201403806        1.02201228371176       0.566666924506439     
  0.430162224612620       0.192139375766266       0.612312566396940     
 -7.838732242855931E-002   1.43061314914845       0.203033086020007     
 -0.274870457904326      -2.689833090127972E-002  0.534750452632091     
   2.77126536456524       0.395415160644355       -1.64222360204277     
  0.641305261336551       -1.39210912566634        1.23491043115464     
 -0.403297469829638      -0.106405658272396       0.898265279505467     
 -0.748718263091386        1.19818206525551       7.921626983890515E-002
  0.460890004622952       0.453104300072031       -1.51547586623381     
  -1.25414170656748        1.92258211880648       0.890657594746370     
  -1.20847571669637       -1.04090986657894      -0.261109601136875     
 -0.795469315230799      -0.124883708253065       0.241918475109122     
  0.201053442819823       0.104142871637040       0.264213956267309     
  0.468363431416589      -0.770075448524622       -2.83484014870648     
  -1.00767115027493      -0.234332654793366      -0.235835359817017     
 -0.616193804200053       0.242306922438477       0.622445871108688     
 -0.709807283035140       0.672345915017776       0.188708089862368     
  0.302637913609108      -0.414452932178282       0.399791412248472     
   1.17558773073957       0.756523527014636       0.323568295284650     
 -0.669151966318235      -0.462905007846397       0.910461775667511     
 -0.223205700870273       0.117360294868744      -0.471822235355397     
  -1.00990629610779      -0.143586629632663      -6.645666092314884E-002
  0.196939478818021      -0.121204467786031      -0.660192974993745     
  0.338079584124157      -0.160112294994818      -0.863177314094054     
   1.91217822237853      -0.775203056681158       -1.03309274595759     
 -0.108380174356634       0.336242872309879      -4.328335841712342E-002
 -0.169422121586845       -2.19297199412007       0.229681095424159     
  0.808033407598489      -0.536912242806970      -0.542925746807251     
  0.329802878708988      -0.285307865772869        1.00381326461405     
  6.153123723754466E-002  0.891728209730489      -9.333813146101542E-003
  7.816279604619830E-002 -5.502011601196321E-002  0.244494552821556     
 -0.933294886069556       0.668486660580848      -0.617358172177097     
 -0.783160306211023       -1.61760721900391       0.756417159136257     
   1.00475158111456      -0.310156814546020       0.560439000553880     
  0.304077155662002      -0.583174248408193      -0.230851559420854     
  0.221641496138114      -0.363379872393781      -0.289678669770803     
  0.866365245198896       0.393170285349677      -0.136542191936248     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.6317903941755       -17.5395310868540      -0.422157067414537     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.68542505605914        2.93211023851516       -14.6316269656282     
**************************************************
     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
--------------------------------------------------
  4.891349440678879E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98719174738959      -3.138835940653729E-002  0.226193618957723     
  5.055063459762411E-002   8.06368728381134       6.047872568184542E-002
 -4.154925717946503E-002 -4.525429727682023E-002   7.99738036336183     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79709109427886        1.76308288495568        3.84613164791534     
   3.63722836598226        1.52622437569692        3.87948716583104     
   7.49169415409999        5.81187516023431        3.91631831873321     
   7.75925865402637        1.54803364048462        7.81912435733203     
   3.65257433339917        5.47645665020856        3.85860502556330     
   3.62781353536505        1.28278410734307        7.70809127972967     
   7.54091381288870        5.64750552212175        7.84853789948560     
   3.31446758963135        5.39396796493643        8.06339913427599     
   1.55465306352552        3.78532436391573        5.72787096172744     
   5.61013854820740        3.65504849439498        5.78102406171426     
   1.67438173191997        7.57471373950953        5.79727166352522     
   5.58189428227904        7.61888773367751        6.02020815756027     
   1.90393278069393        3.63959977714990        1.76116118454230     
   5.76962407329344        3.71121741785770        1.82208697864630     
   1.73770864180635        7.76605599823682        1.77729551959439     
   5.66862962172341        7.72559204628310        1.94165359409541     
   1.95957392755688        3.57962249123363        3.82576974998711     
   1.96480915000877        1.91437374218920        6.06424555018016     
   7.61510726108076        3.35763872904085        5.47157586620007     
   5.38200506947325        3.37437328619802        3.66542621938453     
   5.22551758692085        1.61231980653651        5.81554321861181     
   3.58331619607053        3.93142296763771        5.88228053763664     
   1.48084479046432       0.111706540332137        3.55985717463484     
   1.30566871556733        5.67036523704300        5.59942883904216     
   7.79969602960533        7.93115919290616        6.31524911054142     
   5.86861453111293        7.65185202340379        4.08624644135305     
   5.84252714613998        5.64815067150919        6.05661583414040     
   3.45338543933257        7.66432793505771        5.68665153174851     
   1.32765333108811        3.96074982227570        7.86241938630222     
   1.25471546278590        2.00464723679749        1.46840307727173     
   7.46277342662992        4.27969840576582        2.38261079425938     
   6.13819521257139        3.70634713950359        7.90696050943522     
   6.24194949376555        1.66576749892914        1.79969108256253     
   3.91909327161489        3.29133986466706        1.32412164196320     
   2.14815658329952        7.38492433118240        7.94899364587692     
   2.23582285771105        5.68707585922101        2.05256479891351     
   7.67739701493895        7.49370354486438        1.56892379352527     
   5.36630898081880        7.76299095389771        7.95431130255574     
   5.18732155873820        5.63962237153716        2.01526325213492     
   3.52646799684449       2.376462796084671E-002   2.04080789070678     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.992239289597     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.15281721464831       0.110059697988598      -0.991848107654236     
  0.302624541280484       0.698235903878591       0.631363155454562     
  0.377114947579784       0.184097106725444       0.417227025354580     
  -1.03801439803769        1.36132270282982       0.907174548079736     
  0.260098309505114       6.595511199846857E-002  0.609969078860825     
  9.518592199406274E-002   1.53825576058905       0.408760861497140     
 -0.279269725217348      -0.177555026455750       0.612584691835680     
   2.65848396831494       0.144934868217571       -1.49671719235669     
  0.887370012883777       -1.40437941838669        1.11313894510604     
 -0.509428419941795      -0.714504430438498       0.750860504014034     
  -1.22563004034386        1.29706163125764       5.182916439878892E-002
  0.340549991780778       0.595680832234279      -0.630586075715054     
  -1.35623281000470        1.58220618180147       0.935708866275390     
 -0.941522111388103       -1.43076194030527      -8.822764713683966E-002
 -0.808354777256891      -0.167990195814477       0.187997811395814     
 -9.825919390881917E-002  0.299980412985372       9.086925529716532E-002
  0.490848495978827      -0.860870251240878       -2.74742439998172     
  -1.00877871336647       -1.03333255572678      -0.272067253468218     
 -0.615924582790246       0.485404563400743       0.736289146004991     
 -0.711374319833533       0.756374733982681       0.228944914205869     
  0.280144819144054      -0.151342189785101       0.404458594762532     
   1.10747244519005        1.02961440959583       0.452354342536544     
 -0.853931234017636      -0.374422014972482        1.39028161981362     
 -0.351292879430761       3.965737990607140E-002 -0.329950456819490     
  0.161135333781442      -0.575656773840061      -0.340039791481861     
  0.155455469371717      -0.168810518037788      -0.897415215821077     
  0.460601784807498       0.204332080193711      -0.856387751995935     
   1.33276339797046      -0.716302636180016      -0.886148753201961     
  7.705278893227280E-002  0.871012247921058       6.849268219308878E-002
 -2.990826386397038E-002  -1.99551990647021       0.318245678529870     
  0.828005681779131      -0.414599651100689      -0.715461298229858     
  0.456795043427831       4.605611049130883E-004  0.751279078680156     
 -0.123340054634429       0.951470460442175       0.217195602967515     
 -0.439847384122879      -0.130960704764912       2.347929915878353E-002
  -1.10967959191668       0.740757097748300      -0.930627838779085     
 -0.858563768967921       -1.47233110737487       0.345532623849551     
   1.17473014005821      -0.741799603198640       0.437491133284437     
  0.328954113727260      -0.763020921726851      -0.664516164217445     
  0.346253851750876      -0.209355816368421      -0.241072694566047     
   1.38427063785572       0.542807839648254       1.010295786696374E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.6913978012155       -19.1012350526416       -1.89202075559571     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.97996711906315        2.93456165928250       -16.4746217366926     
**************************************************
     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
--------------------------------------------------
  4.859229993893069E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96712315425718      -0.173409140952843      -0.121973267887677     
  5.073828502736560E-002   7.99345400924781      -6.174921303563853E-002
 -4.185553790762558E-002 -4.558788974211533E-002   8.05633312563271     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.271004833149520        2.21807338296157        3.42265311104312     
   4.34950091579342        1.84709765987171        3.53416031975019     
  0.382218263553633        6.30583652858591        3.70740203338985     
  0.366627840928274        2.27564676675958        7.61266767083990     
   4.41019781206015        5.92972938701919        3.65767684471481     
   4.19740355935977        1.77414284251642        7.62068028714734     
  0.297412238358267        6.04727587489817        7.59615524963647     
   4.26972157683024        5.81824817332095        7.68760075772388     
   2.24344160680739        4.06431357557564        5.56763922562503     
   6.28984841727532        3.74265501411348        5.45854981123425     
   2.26395895177462       2.790161504481969E-002   5.76898716949693     
   6.25684556288778      -0.136593785815204        5.59290520552188     
   2.39065101959523        3.84249514104199        1.70485056362251     
   6.26001028566026        3.89124603735091        1.47136241532993     
   2.21817471040112        7.87835281151732        1.57202345223015     
   6.25238406515364      -6.373989175007760E-002   1.41715211673370     
   2.72845899805941        3.43922382485675        3.57224601532229     
   2.39526250667163        2.06306442905096        6.05473929294820     
  0.368720122134951        3.62838984015588        5.35557645203588     
   5.98300390682103        3.68229787951059        3.44724989684055     
   6.17715546146066        1.85410670617733        5.90822038742582     
   4.08313121522090        4.45094143794104        5.74030968952844     
   1.75427080423219       0.169160864692153        3.78305239490878     
   1.73191845562462        5.97488629133901        5.62908032876938     
  0.293612602763489       0.300363691627529        6.24921701438623     
   6.52488440932362       0.187002395158189        3.41176392707623     
   6.40494874436472        5.86648760959847        5.19876465901061     
   4.28471801733555        7.83018699729416        5.00597930883756     
   1.91674611998493        4.32533613803323        7.95830162185975     
   1.86496917621309        2.09485627945577        1.48499467503483     
  0.117424533088347        4.28664784475840        2.08293623445976     
   6.43428794801124        4.24205141750841        7.55244111362099     
   6.56851525748188        1.90476815906695        1.25136200454986     
   4.41210517321748        3.73375669507583        1.05001689372571     
   2.96007745590716        7.70116247408087        7.58358765733246     
   2.59025930214058        5.73880851921415        2.27892661488017     
  0.167558512739396        7.51469702127857        1.25153164115621     
   5.79450915298733        7.72264084868495        7.52654357527137     
   5.83894946534514        5.93153488218637        1.75302565649353     
   4.22558040530016       0.517641779742601        1.58800438361859     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.203051924400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.169563956383111      -0.221830056223842       0.419650149392275     
 -3.229423473414061E-002 -0.286220225366669       0.131183406827165     
 -0.814087684299648      -0.943800049569053       -1.03995539341662     
 -0.473699828827033      -9.089423224786149E-003 -0.683656244836597     
 -4.898932206054986E-002  -1.05549184114551       1.612818938275603E-002
  0.864166198437393       0.266708282337422      -7.385910143286106E-004
 -0.549243423153734      -0.776365988422942      -0.713441378189556     
  0.341437057642306       -1.09723858494739       0.274299316991224     
 -0.111480277227552      -0.879579773091471       0.151783133357847     
 -0.291714135344120        1.59038555908169       0.620951992036903     
 -8.150247677705370E-002 -0.210948300646593      -0.763204502689500     
  0.209677443402728       0.838789347505378       0.114896623369065     
 -3.883840516812574E-002   2.52758226825893       0.656107695944386     
 -1.606981975058013E-003  0.868663463870989       0.366410834392075     
  0.773072178041175       0.362023650817514       0.175285808476875     
  -1.05752598492896      -0.100184851301009       0.829711596546309     
 -0.509776587172779       0.134631065539173      -0.108682197585675     
  0.733022918280984       0.299822942689001       0.437598514910853     
  0.236071105649570       0.445148486384259       0.158879605510629     
 -0.608948039323399      -0.686916252158733      -0.531186512820031     
 -0.916661319759302      -0.917770165195279      -0.344219915294422     
  0.329997898341631      -0.199190308051427       0.145497875572360     
  0.409033380955790       0.430604421253804       0.619457896089122     
  0.542526064397576      -0.145857342764521      -0.465061337533804     
 -0.955606919795569      -0.869884023795664      -3.176957491058261E-002
  0.209169497055199      -0.175929926931621      -0.121378577787925     
  0.842067049699574        1.21328183011590       0.408257826445823     
  0.468278941730656       0.413804778168669       0.502458760031690     
 -8.496658260898202E-002 -9.911512336840297E-002 -0.738092179918930     
 -0.425330744427632       -1.74193828850005      -0.784643636222794     
 -0.144699548090806       0.229653032700469      -0.248899026621054     
  0.794563411092955      -0.347434336731283       0.613280400189928     
  0.353575477480432       0.314789660527279      -0.142112133066829     
  0.101682241005692      -0.518684336885971       0.198708843123745     
  -2.05000076447596       0.400004119624908       -1.26502159226203     
 -0.471767510421790       0.939373309761399      -0.830508887849992     
  0.556745269367223       0.949973524502119       0.780051385998866     
  0.561625419392182      -0.542272671882128       0.439519946734039     
  0.314163557009159       0.262316877148182      -0.614158630880627     
  0.890821322486440      -0.643321233929761        1.34431491518219     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5885266014241       -12.1031415024067       -10.7157408164693     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.2981912775299        16.0365845604982       -2.79012848979011     
**************************************************
     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
--------------------------------------------------
  4.859229993893069E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96438027894744      -0.175898382857482      -0.115306796577233     
  5.082245953786749E-002   7.99507613539791      -7.608013206164665E-002
 -4.185837984231179E-002 -4.559098509846440E-002   8.05688013980835     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.270206041890499        2.22016006325508        3.42682432301184     
   4.34957169893748        1.83965768506450        3.54424166671076     
  0.375134880558040        6.31109881497457        3.69777890968425     
  0.358863484304982        2.27299757370293        7.60174317256414     
   4.40726975698612        5.93349883323750        3.67249491462028     
   4.21773426414722        1.77795363284616        7.62835353923340     
  0.313889931074162        6.04985880113944        7.58083836958131     
   4.26339943897137        5.80395066417587        7.68129686586928     
   2.27008539237603        4.06718261098621        5.54414161034421     
   6.32017911023584        3.74424689002083        5.47316796461787     
   2.26242576248804       2.753117983411723E-002   5.75050943419709     
   6.23313480721388      -0.133713474751299        5.56721966943330     
   2.38200119059115        3.86763798556078        1.70221111950825     
   6.28842384483669        3.88959183567942        1.48321112180085     
   2.21594725991177        7.89639614523950        1.55187548333388     
   6.25679432517888      -6.257675819992307E-002   1.41474014732120     
   2.74002564395958        3.43782028492415        3.53838044716663     
   2.40989815435364        2.09359386996528        6.02661573151697     
  0.329943432250195        3.64264380727594        5.36902829427797     
   5.99892851387083        3.63206807366209        3.38741659993656     
   6.19648497315084        1.82656045447836        5.95942297234946     
   4.07207052227511        4.45892187047105        5.72067307098722     
   1.79774756876819       0.164181663955775        3.78249767549126     
   1.78761437055216        5.97161974928485        5.57240100463858     
  0.288237909960408       0.267490429545032        6.22724274548176     
   6.56231802387984       0.173771082894506        3.40338832970691     
   6.40680615745873        5.85399288911696        5.19923504805205     
   4.31907208565800        7.85974711193142        5.02075411306253     
   1.93384429701211        4.39606274643771      -6.567964178965330E-002
   1.88842334112544        2.08921874293851        1.48225464926292     
  0.116054937981889        4.30968951927719        2.11952072934890     
   6.46555855195871        4.25548538096226        7.56019899271905     
   6.58179435409067        1.91310970993035        1.23409318451102     
   4.40706165545340        3.72224576894847        1.03914907033921     
   2.99178745728841        7.69516524535764        7.62963700534555     
   2.57851542093022        5.77292899609724        2.30580495872801     
  0.190823603857418        7.51655264802379        1.24585965464234     
   5.83068789076637        7.71954323081020        7.48501268705524     
   5.90032559029655        5.92572828370547        1.71665181884226     
   4.27970819788963       0.510233472143548        1.62175678909229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.277625299255     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.274998519376033      -0.256331778645153       0.296457190952959     
 -8.948004341191723E-002 -0.163807882275118      -2.686435462897216E-002
 -0.723380366350017      -0.836895120976477       -1.16445345926186     
 -0.344436312074578      -0.111605488303407      -0.613600946929620     
  2.162801236084917E-002  -1.02565191948710      -0.431267031324936     
  0.780450962793075       2.905947780169455E-002  9.710865764346169E-002
 -0.769939206168240      -0.525065066484343      -0.704455074133293     
  0.685432582460010      -0.905657282160489       0.436484047377382     
 -0.945179551369744      -0.999999603252861       0.107670876818662     
 -0.676535292985420        1.35768291813924       0.394067207808851     
  4.707977315065783E-002 -5.176029395888104E-002 -0.499034318818205     
  0.670884176725896       0.677250876979473       0.595397652997018     
  3.243401545838737E-002   2.11585667817681       0.790990570617449     
 -0.501266221158641       0.974299649265480      -1.033981881449049E-002
  0.895433428036539       0.318766314853269       0.287592581635617     
 -0.768181859636230      -0.276350115227141       0.626150476620261     
 -0.540192690428784       0.233229926997237       0.179728766946297     
  0.671269110333708       0.141894523119820       0.497315396739515     
   1.00817662522453       0.387430618790928       7.104031391439268E-002
 -0.710762069598483      -0.534646843602161       0.189159158975370     
 -0.966291822876115      -0.390848929587875      -0.621244614566133     
  0.878285680780489      -0.246532268510821       0.160052637465062     
  0.322055673717640       0.559043819712288       0.764949924599546     
  0.472174966047935      -0.222538703587092      -0.208399336916908     
 -0.585905312633697      -0.706440371243048      -9.480281414910056E-002
  9.505859031042355E-002 -6.997977115321884E-002  6.651283382406918E-002
  0.663480036138659        1.20401460898737       0.197861901892064     
  0.167166672562162       0.211323257298988       0.337207199916889     
  2.281510739449624E-002 -0.106124844514828       -1.05071466510627     
 -0.519571040321194       -1.37747453404921      -0.825523893199783     
  0.230071477168976       7.082246389516329E-002 -0.305795355146449     
  0.679112009786425      -0.481915904972800       0.649438457369492     
  0.451623885971268       0.274829467662898      -0.157614820832016     
  0.264931742915711      -0.324474747934672       0.183326866929534     
  -2.20636312516597       0.481388331924196       -1.75434976070712     
 -0.313615924709204       0.644714748921174      -0.879814609531871     
  0.421381237595192       0.974248808349164       0.637200771745424     
  0.347316546511501      -0.611099106069833       0.857838885999702     
 -0.173865857358500       0.188846060689536      -0.200403227130355     
  0.731535623360073      -0.627008652029125        1.12412465244133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1025584996537       -13.5855818219951       -9.63983209913293     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.1096047607276        16.5424651072339       -2.68969426943206     
**************************************************
     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
--------------------------------------------------
  4.859229993893069E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04896023187414       8.092222024333295E-002 -0.164146048600853     
  5.118230451949150E-002   7.95632994412953      -0.193188739152275     
 -4.168695190640397E-002 -4.540427054753906E-002   8.02388377556672     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.879551893225478        2.13921144736565        3.96782595710875     
   4.92578664960963        2.25766598493532        3.81256981237736     
  0.594229846526494        6.34294601494983        3.64402628240598     
  0.663495653979022        2.35819687702097        7.85692781525395     
   4.76494345665945        5.98895522821039        3.74519325661764     
   4.80728755394844        2.24279615610719        7.69886213529291     
  0.674869720902349        6.16377856001682        7.51352895080310     
   4.84672221371983        6.08161043079099      -3.720263490286018E-003
   2.75131638189432        4.10859816552725        5.65466985719951     
   6.75196502320797        4.26066680224525        5.68582550850835     
   2.85695998218237        7.89162699425149        5.64729766782367     
   6.73003918940218       0.414218065180520        5.77794393179346     
   2.82786573041304        4.21603778089619        1.83001402910814     
   6.86439353401446        4.32145910677490        1.76574330737015     
   2.77821240811645       0.276209577703270        1.77087072266496     
   6.83998376375392       0.394382542389555        1.69524910621619     
   3.18289561804418        4.13603447689542        3.78838679831940     
   3.19057311046445        2.20352235380302        5.70852374807057     
  0.612268341218000        3.51290116484542        5.83157876117291     
   6.41321858298340        3.96373907701051        3.81790728016900     
   6.50171699718959        2.30285766681067        6.28058140713049     
   4.72480467019377        4.47616351178218        6.16689577634530     
   2.26752992858747       0.194890637465042        3.98728561699459     
   2.35389414927010        5.97767427805583        5.63894100119491     
  0.649799480143699       0.516208706041911        6.25523926852549     
   7.05318798193640       0.702043761045336        3.56833718243699     
   7.30130743222420        6.38537429564987        5.30808594714479     
   4.90938401863716       0.121854301702920        5.23361300606510     
   2.44059967364321        4.23447592298174        7.72989582370494     
   2.36270485385486        2.27736094412468        1.64288066370996     
  0.927198016682581        4.57144307817211        2.51636144968684     
   7.12381888519478        4.52007265970105        7.62362167782852     
   7.18950362539210        2.36369143191747        1.44112693221515     
   4.76037630352808        4.08296948458403        1.45608804779348     
   3.28880058257120        7.86660153422372        7.45818473770177     
   3.32591089420367        6.18151364479218        1.86185136871940     
  0.728507090642216        7.78539386330405        1.34771518963425     
   6.47763897210439        7.69332940131421        7.53964177323759     
   6.53998245811340        6.19370065380201        1.97765162331749     
   4.84646294339116       0.589616169291918        2.12534487905611     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.865299682737     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.134448432149148      -0.109705395009058      -0.527582860228410     
  -1.26679861726037       -1.66634714107538       0.132200322665322     
  0.938117231710289        2.03629924311439       0.567717125611139     
  0.713364736726513      -0.495005835581622      -0.351932216753689     
  0.293049011861581        1.10667720577389       0.180404681870998     
  -1.48365939872041      -0.331665542369582       0.490024453824834     
  0.351027892950903       0.749887907676584      -0.156103931217420     
  3.915726064561158E-002  0.444866617911480      -0.982219219696125     
 -5.379733788898224E-002 -9.276122313799592E-002   1.76345076474843     
  0.166116451881602       0.254031812290305        1.22688102365509     
 -0.101686614667551        1.66751826047350      -0.526813796145171     
   1.06644185845056       -1.67138712182111       9.733061952185208E-002
 -0.826560897193458       0.185504606196362      -0.829861576173323     
  0.519124699960281      -0.923488216813335      -0.405814365247033     
  3.728501281837421E-002 -0.373326785630102       0.335610590437799     
 -0.760877251724827      -0.959859724561239      -0.492849466741783     
  0.575207374226497      -0.503952082016454      -6.057112060505303E-002
 -0.166608410296011       0.176676431412766       0.238618309936668     
  2.557627565521997E-002   1.11912911854995       -1.43733384749813     
  0.544320395875707       0.724327832606911       0.121204003961284     
 -0.457003057532205       -1.62868010866317      -0.813269471612564     
   1.82353925794874       0.346011658660867      -0.470782947965909     
  0.250597513105914      -0.145368853476818      -0.102954011016806     
 -0.289556380342555       0.512793130837950      -0.601602087753576     
 -0.345511305755316       0.209577957218914       4.996293527841147E-002
  0.768617657461255       0.299378193870941       0.887761916273352     
  -1.07941428659188      -0.356317897406761       0.168038123433562     
 -0.221286462238776      -0.297024602182137       0.116768200467472     
 -0.292347160987502       4.254572875646222E-002  0.632845804374276     
  0.565019374652127       0.523954576596222       0.657728492345220     
 -0.265860361514242       -2.08716369702729       -1.89241432713961     
 -0.223996151640277       0.298649215065151       0.518528559847233     
 -0.681934872776839       0.706379348591515       0.136569616970247     
  0.412758275776170       -1.12389775734498      -4.064002795309503E-002
 -0.110382047511868       0.415982157263523       0.539809591368687     
 -0.862204994582901      -0.462559630240994       0.135801861929702     
  0.592164832475579       0.165703932442884       9.374254599345880E-002
  7.110804488329403E-002  0.940846231048909        1.41468934775307     
 -0.113693548178016       6.545766824060388E-002  0.221477753392713     
 -0.283151411304134       0.236113777030798       -1.02769999829102     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.06302809800690       -2.63420330049154        3.24830397697218     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.847388735343766        13.2013384132536       -1.17301480223717     
**************************************************
     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
--------------------------------------------------
  4.859229993893069E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05437122869423       8.933670351361664E-002 -0.180258159649860     
  5.109936685307816E-002   7.95868686525545      -0.174233203046107     
 -4.165621820762766E-002 -4.537079625618521E-002   8.01796816850755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.888037424806390        2.12717221113995        3.95931864048082     
   4.92389927312269        2.27244169739975        3.81491627550721     
  0.590860173947057        6.35364768467706        3.66066542866914     
  0.666514404902735        2.35569757106941        7.83872050534919     
   4.76405581778618        6.01311938975244        3.76415838197142     
   4.80977375747832        2.23180798962730        7.69443755734301     
  0.694193766260206        6.17919096875756        7.52378899341033     
   4.84152510784140        6.09857652385005       9.760893552132536E-003
   2.75568356133519        4.11748996300700        5.62745840831644     
   6.76142085677609        4.27278145609233        5.68884388509403     
   2.87176469878412        7.90182688885342        5.66588246021729     
   6.76015989069165       0.454776473959319        5.73279801306743     
   2.86113547824915        4.20085932886290        1.84805305859957     
   6.83882733632975        4.32501510923401        1.78296318306805     
   2.76414529093369       0.301096782944426        1.76084113210065     
   6.84877162325611       0.412050299724243        1.67096112664051     
   3.17328156029688        4.10610266131742        3.79329369187314     
   3.23689521811871        2.18778976286353        5.65803512459869     
  0.634084656377949        3.51937589180592        5.81076996680256     
   6.47085329138366        3.95999135712087        3.83057908132194     
   6.51717532926965        2.29662992627041        6.28825001757632     
   4.72549800032636        4.47904121637409        6.19100694989961     
   2.28336630349709       0.170123377632338        3.97940407501799     
   2.32292283300116        5.97370776690667        5.61289588906414     
  0.639551948090007       0.514508358166228        6.22250553551263     
   7.09254784743753       0.772020916672030        3.54939723146703     
   7.32159772633561        6.38956578808070        5.29416594392739     
   4.88823026760058       0.135782251892868        5.27207216057839     
   2.44659108077938        4.23543150644838        7.77639158024553     
   2.42940335994141        2.27347444024570        1.61356726219666     
  0.907951586565650        4.58273734086317        2.55386436454663     
   7.12984375781021        4.52034423692582        7.60764383382990     
   7.24359209449797        2.37483436822328        1.42890951683282     
   4.79200503450003        4.08723696240055        1.45306711392051     
   3.29197086335532        7.89253541457787        7.45016860700916     
   3.30688257054893        6.21290887773850        1.86985489994369     
  0.756272040452799        7.74473055276355        1.31222385267257     
   6.46690212133025        7.68524797317503        7.52205437455931     
   6.52877716543812        6.18421213973421        1.99772737808369     
   4.85373305232063       0.585115311365681        2.08189957369307     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.633769183674     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.208468543097066       0.360330493555551      -0.482713672314436     
  -1.02683191127944       -1.64828460638198       1.887254782634521E-002
   1.03594144511597        1.78731536441271       0.376138668192057     
  0.743055351803830      -0.185737493758582      -0.265278393803964     
  0.258234995009554        1.09570189746699       8.155026114498388E-002
  -1.47939032499938      -0.262192017415443       0.461048153719810     
  0.113471817831718       0.295354261296323      -0.263719201287056     
  0.154172094759375       0.338962782493168      -0.950516913387053     
 -0.150120613924177      -0.397230422127129        2.31719276576580     
  0.352137358622785       0.282496475098345        1.24772273445415     
 -0.225686829803088        1.55349384613191       -1.10795184134916     
  0.612761769931664       -2.20949955605844       0.364157693619991     
  -1.39312802887901       0.487926680032430       -1.20136907319621     
   1.00510016212009      -0.965460085847082      -0.501486710410647     
  0.297448875387069      -0.776950554918667       0.390325532987277     
 -0.652288957244866       -1.05353605752201      -0.599742099988964     
  0.865106567023527      -0.254832085461412      -0.603707980855795     
 -0.406083134485636       0.572044376791256       0.463141933175615     
  0.158639126423903       0.910426735309672       -1.13720714340067     
 -2.162898933952149E-002  0.537232867508333       0.181613987648607     
 -0.365763974073846       -1.26478180679083      -0.899799275826439     
   1.54354223706627       0.336429682428110      -0.663679859678602     
  0.278949504985090       4.536320582591150E-002 -0.174835610665194     
 -1.004893227162121E-002  0.528839411737034      -0.398370390344393     
 -0.103350248642475       0.319448004915532       0.104112992201086     
  0.312456013367996      -0.118938421152742       0.836380440715832     
  -1.32877576430057      -0.236507498884729       0.284220105721597     
  0.242904809362120      -0.370971697273590      -0.272555783447552     
 -0.273791905233728       8.459280963196576E-002  0.494526376194458     
  0.363234778625039       0.504111166514692       0.728508075668656     
 -0.350042823440370       -2.29138517822006       -1.94145844766826     
 -9.484572557585902E-002  0.397440560728992       0.397302781938642     
 -0.778907282415895       0.831398514748647       0.111249186145346     
  0.708902641721304       -1.09019340128197       5.279308896321166E-002
 -0.152871473887692       0.346336117467594       0.934031977998287     
 -0.574076853000593      -0.751761051357696       0.243257327002727     
  0.483854926388797       0.603690783543383       0.404547119126098     
  0.257370451477728        1.08836344880599        1.47401635967526     
 -0.221523283806144       0.221188883936333       0.278250451399331     
 -0.400912922356217       0.363432162242620      -0.760279393482742     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.72624346755654       -6.21013498714145        7.71927489925973     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.205343231914023        9.81605606946065       -3.53472153931341     
**************************************************
     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
--------------------------------------------------
  4.859229993893069E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05934957644558       9.609134304403762E-002 -0.194835833739573     
  5.101475609101767E-002   7.96135799249594      -0.154569289905358     
 -4.162525052512633E-002 -4.533706711624705E-002   8.01200752437840     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.897402476184290        2.11626668313219        3.94906418688545     
   4.92095825687596        2.28286556012498        3.81809514527953     
  0.588723102417814        6.36737783077784        3.67911326754705     
  0.671716449719324        2.35397289386404        7.82042205907150     
   4.76327676772727        6.03810277290492        3.78598234330343     
   4.81014789177583        2.21899802056767        7.68973760436698     
  0.713339661623306        6.19697920517114        7.53441580322860     
   4.83794978404501        6.11500650923622       2.245920541902057E-002
   2.75929497717591        4.12427502917796        5.61134319205928     
   6.77461206892212        4.28225515218773        5.69869866206398     
   2.88774258288202        7.91799769033169        5.68063864984660     
   6.79170129788719       0.484610566964285        5.68929493144374     
   2.89004242386763        4.18683542503766        1.86239225949167     
   6.81884668181322        4.32213282263436        1.79903221293700     
   2.75001523318001       0.323779697372292        1.75249821184441     
   6.85532064640917       0.425446147748104        1.64370981729377     
   3.17740936590680        4.07415775873211        3.79007512480557     
   3.27632321433385        2.18088562463738        5.61727494214953     
  0.664426711319726        3.53989112109315        5.77437881496394     
   6.52746045752441        3.96414965720674        3.84532505472760     
   6.52422466695046        2.28035360930860        6.28325726503491     
   4.74239545508708        4.48340205783437        6.20497712158480     
   2.30322835278564       0.147211053418239        3.96354916624219     
   2.29272450898873        5.97823036014041        5.58171205382301     
  0.629182505009613       0.516550353851565        6.18842433503395     
   7.13905606915185       0.837645864306856        3.54940349745030     
   7.32127413276714        6.38363560287469        5.28267095768404     
   4.87482955553608       0.140319868153786        5.30827498618896     
   2.44858764514217        4.23293175126289        7.82742321674699     
   2.49983846208533        2.27065686215774        1.59430326318190     
  0.885647762485423        4.55998683054356        2.56835053263391     
   7.12899249245671        4.52448202334851        7.59866928385518     
   7.28714593904554        2.39457248576244        1.42291480838680     
   4.83127811833015        4.07519464732318        1.45442451804658     
   3.29269339762844        7.92202812999384        7.46523506522559     
   3.28202252872426        6.24227324384809        1.88022488425125     
  0.787628303892695        7.71407501194902        1.28240483925068     
   6.46373285699502        7.69240670508154        7.52587068322924     
   6.51115003357352        6.18113200642387        2.02777744160638     
   4.85911285321609       0.588415294219468        2.03147798183188     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.606559661683     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.337357676089371       0.859916388239698      -0.623859163508743     
 -0.572121546460806       -1.54508450521549      -0.235173107393694     
   1.04556919907564        1.07075339729626      -9.612295815159785E-002
  0.677406475979533       5.334089337560940E-002 -3.558901183273793E-002
  0.273654040035955        1.06751715953265      -0.137311206315699     
  -1.37641330631576      -0.243689867267084       0.574661997067052     
 -0.177994573171954      -0.138131679206757      -0.384907487084689     
  0.254972621928086       0.272834878063605      -0.696564141518728     
 -0.230348559588405      -0.502107316165277        2.55354797625230     
  0.436564607425686       0.307229250204592        1.05552718911545     
 -0.285820324429369        1.42549132424068       -1.34010882587965     
  9.294049765886765E-002  -2.61524361730386       0.539593482969190     
  -1.83323282854804       0.700670950176853       -1.20468904112585     
   1.45932454864572      -0.836176146379127      -0.491369318778100     
  0.679779119992717       -1.16432965064196       0.431421426202210     
 -0.545129001002642       -1.05104529786600      -0.501715679404925     
   1.00365992636698      -6.292909441777239E-003  -1.83916983096189     
 -0.653496089501528       0.876778260537217       0.704191897899681     
  0.371501933975701       0.706486582230546      -0.574835730199255     
 -0.578479953950495       0.266073411766906       0.300070804935497     
 -0.186348479377405      -0.736658792297621      -0.895592091360158     
  0.974946474112166       0.316127626393090      -0.814379363978508     
  0.318250011402921       0.218789485397070      -6.298202834070191E-002
  0.302580862762497       0.330262678321329      -0.114190768871503     
  0.278837657429485       0.351989480579365       0.206376972191969     
 -0.239365727800807      -0.627874333776071       0.493780531939223     
  -1.35619889230195      -6.341801287474483E-002  0.373286656860425     
  0.496779344796641      -0.411720818357956      -0.562230682763693     
 -0.157928044688212       0.148294628472090        1.06218164241460     
 -5.451534283953059E-002 -0.601211688077633       0.589982264747249     
 -0.605620433375595       -1.82865033619148       -1.61957735362868     
  0.131301494583291       0.452314704823071       0.209890449533622     
 -0.774525368077624       0.719494970672821      -2.367465585141050E-002
  0.909163472806064      -0.913690347025022       6.080111045024264E-002
 -0.259971289974002       0.261621906492072       0.805530855014842     
 -0.187973555444352      -9.830510946138646E-002  0.188808262640929     
  0.376427351931313        1.06367103077680       0.769416493689442     
  0.404742607340093        1.11798069295086        1.48241429907856     
 -0.247983408014991       0.300435151228640       0.267322644122643     
 -0.492053928294878       0.494578774670544      -0.448605113782541     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.34907278065542       -3.95129001416608        2.52008296184138     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.15514554027801        8.32505459356629       -8.45636592939851     
**************************************************
     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
--------------------------------------------------
  4.894116305561962E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08611765832072      -0.185304891544550       0.129220529789391     
  5.161230731427784E-002   8.08574345055241      -0.118321763189912     
 -4.171930701216655E-002 -4.543951082986460E-002   8.03011147024363     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.770603066551388        2.39530411589875        3.60891443544065     
   4.80966097469715        2.03156076606278        4.27913219213754     
  0.949630092911433        6.22632486058764        3.82345095318126     
  0.860635742159884        2.67741400326452        7.70331831205006     
   5.01084375010157        6.04033090182475        3.93912444298371     
   4.92349243072224        2.05965842097903       5.305992345943368E-002
  0.696285629325435        6.49942593177582        7.78891245475844     
   4.87880484081462        6.13444131392367        7.94527160426783     
   2.91108796556794        4.15842436334113        5.97447989769628     
   6.91136943486711        4.05062625833352        6.03261165107635     
   2.84404450991921       2.167242911174071E-002   6.01242854316065     
   6.90290603980390       8.836626490520025E-002   6.03371986105032     
   3.03104670338339        4.16851029334558        1.85071776161351     
   6.84176252767827        4.34406978549634        2.01428580946134     
   2.76934688129525       0.161513055712004        2.02290556346076     
   6.85363473296021       0.185322444887421        1.93746135194349     
   3.16223650019873        3.92234017927512        4.00421904887901     
   3.16066216154410        2.04544068544093        6.37342808639917     
  0.789055725491489        3.88812259033158        5.77613559725028     
   6.77361419085558        3.87388119671426        3.89956890281349     
   6.60566272599354        2.23367860077593        6.47405075841362     
   5.02704772523353        4.62988318757667        5.95253229117105     
   2.76212033940150       0.435587541853888        4.00791547440244     
   2.70368333695178        6.32896179349583        5.55027762441277     
  0.705797810568533       0.293971290545168        6.36392345220487     
   6.90043013451765       0.892888073345833        3.82566935921471     
   7.35025950757661        6.15766845730379        5.67061245673416     
   5.02925870897224      -0.134496193963423        5.41944283598017     
   2.32235129428000        4.46381097473300        7.95412096630153     
   2.37259474491555        2.09355552934365        1.63627555979249     
  0.698920722950303        4.45123366389186        2.48096539882784     
   7.10520062282578        4.76272150053624       0.207888828302391     
   7.13306376466685        1.98895802286938        1.44484267841970     
   4.89913689454628        4.07913056857547        1.56627988665774     
   3.22596067660724        7.80285728794094        7.86305066012893     
   3.27535839444501        6.25507601661524        2.18816030643278     
  0.909044441504186        7.74829806825095        1.61789205751253     
   6.58289293711019        7.74062685092227      -1.463135449625539E-003
   6.76131160086586        6.50200790408116        2.47123551105356     
   4.71093662178651       0.574765777322339        2.10608595233768     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.112546007462     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.282871693263342      -9.195016094131601E-002  2.440730597435205E-002
  0.203729749363788      -0.320554419772574       -1.14336876457597     
  6.188314625333585E-002  0.781957537295519      -8.512659310171963E-002
 -0.745170337009619       -2.31756374712849        1.39170160033236     
 -0.735123575659146       0.110861994375341       0.206208971602181     
 -0.106951238875071      -0.781515656704019        1.45043422374445     
  0.713021354261512      -0.359105376579261      -0.823824676577344     
 -0.459182859090932      -0.351651884249300       0.578173797098910     
 -0.130127214394855       0.661257983645274      -0.614734409911208     
  5.266236445872856E-002   2.09431431397252      -0.979056693983140     
  0.220549277791885        1.79741509107234       0.104777256947935     
  0.274868287747430      -0.429467764374459      -0.517952383343733     
  -1.97420344663376       0.560537333268149        1.05524447337494     
  0.570647586520360       -1.14979295331296       0.811623687326136     
   1.25008727669803      -0.364546650139187      -0.577398219757903     
 -0.300213863469917       0.712582632497357        1.47215259559251     
 -0.137392355005468      -0.296888223989255       0.471569498549528     
  0.232606401162623      -1.881583301903457E-002 -0.168005309691876     
 -0.618485595345903       0.313877459265279       -1.07146367145324     
  -1.37248924340780      -7.220977280353559E-002 -0.223241647253383     
 -0.363668043836147      -0.904769073650893      -0.238589273578414     
  3.693322594086340E-002 -0.745652837215459        1.20308712612938     
  -1.04681557900104       0.505700087081312      -2.093129535841603E-002
 -0.236617491589076       -1.30948122176897       0.106766207935408     
 -0.622902730649465        1.14952658978041      -0.189225070576175     
   1.15032422846905      -0.480095624503984       0.488382140948355     
 -0.348567654896388      -0.407415184583336       2.383410362703908E-005
  0.703291927854526       0.310981232818713        1.50598827465868     
  0.879471566077542       0.369811583735215       -1.04934422240286     
  0.249074879187094       4.925045775778931E-003  0.156963204134115     
  0.840244030887448      -0.182314028874987       -1.69201193988761     
  0.358812986919549      -0.500315927149476      -0.834725867445223     
  0.427113241618464       0.711518812337213      -0.472277802224359     
   1.52031741931527      -0.249824648124901      -0.397892220424236     
 -0.258289148123690       0.271054289716498      -0.366318835910124     
 -0.191884542220387       0.521424298284693      -4.824173449387665E-003
  0.531908175215762       0.956126817298302        1.27546094047090     
  3.784536975794827E-002  0.425669906292171      -0.873101431548079     
 -0.514746944244903       -1.31942504903231       9.621899921128779E-002
  0.140292129254897       0.366009587197773      -4.163866150654774E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.3338981354703       -26.9788609743734       -14.4394314527505     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.0875172612507        2.92163131292997       -16.8177021032023     
**************************************************
     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
--------------------------------------------------
  4.894116305561962E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08207981031334      -0.188263192450298       0.147086480554540     
  5.166539542850077E-002   8.08327935238068      -0.131623150187093     
 -4.174695618481975E-002 -4.546962554099634E-002   8.03543336924045     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.780654799561202        2.38194877852689        3.61340686873308     
   4.80862996913689        2.02610039418329        4.30716071165363     
  0.951922510588347        6.23410964692111        3.82046446225728     
  0.867401824459165        2.67739447150429        7.70819258927762     
   5.01180621044698        6.03200746689367        3.92152302097292     
   4.91989964717512        2.06156272154090       5.444996552060626E-002
  0.685718898251028        6.49370137321082        7.79500146875980     
   4.85570188679936        6.13446022497536        7.94198046659149     
   2.90600067754849        4.18461812026312        5.95803397100742     
   6.91916373589954        4.04099378464228        6.03920050228366     
   2.86099098447822       4.356530223939877E-002   6.04019451962478     
   6.89536114926895       9.198865880441598E-002   6.05332526475401     
   3.00752056250057        4.16715200309762        1.88417191415395     
   6.84086816147573        4.38316855441561        2.02795377942315     
   2.78231868004448       0.150399139748624        2.01920587501884     
   6.87234597647973       0.175763447466284        1.95525818410886     
   3.15516650675667        3.93699167441857        4.01294858012337     
   3.17070269902369        2.04699053974134        6.33796525160903     
  0.835216224185925        3.85162141697905        5.77070205054544     
   6.77575780158327        3.84734698205626        3.93744648905814     
   6.62390324151679        2.25922570345500        6.52534686872957     
   5.09069776299290        4.64536171967226        5.94214876604210     
   2.71920093434192       0.438152852753890        4.00975626425570     
   2.71450195195510        6.33398634882442        5.53276292172139     
  0.752323700988089       0.280387932136455        6.34354564716782     
   6.89801549815607       0.849203357027428        3.83614753925163     
   7.33522569105474        6.17221877773564        5.65269399941368     
   5.02077385695132      -0.128523821864978        5.44083295698640     
   2.31341146618112        4.46164802383076        7.97295005149439     
   2.39740633969793        2.08939133628451        1.64703951836325     
  0.691473946841205        4.45066131448433        2.50905619879231     
   7.07755667186944        4.71016630131700       0.175946627852486     
   7.12493150485120        2.00144271977833        1.46838928546109     
   4.85480862496210        4.07184099239673        1.55424337967679     
   3.21967785986869        7.83844441321385        7.86125751409734     
   3.29899368525087        6.25344313524689        2.18060034357215     
  0.966679755187123        7.69850124572866        1.61068096906391     
   6.54021442543118        7.70684396024896        8.00486034380897     
   6.75458626912741        6.47571996534071        2.46592461446615     
   4.67927502554804       0.574385722681415        2.07446194460067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.890970043751     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.353092448729561      -0.173395427535936       9.552885185700695E-002
  0.223182981939564      -0.239976854369461       -1.36942781997883     
  0.169743693097920        1.04038035767393       0.179672412611727     
 -0.802345965653977       -2.34915469081502        1.35648520863827     
 -0.791843974729264       0.229718960441470       0.572580410614623     
 -7.735430524334165E-002 -0.725255951931405        1.61884054520877     
  0.617250022256874      -0.373783808959615       -1.15165403571690     
 -0.268846762446741      -0.289393923654158       0.562896092155803     
 -3.638334318974200E-002  0.567665451435298      -0.265731354569458     
  0.423542107523893        2.37297501377113      -0.987689731340570     
 -8.342053873564652E-002   1.34662056264165      -0.307923447626622     
  0.637602297573981      -0.525210324002698      -0.510456750287843     
  -1.75235377800197       0.510525701529196       0.875136707693288     
  0.437883289333299       -1.70700465189596       0.660173734455676     
   1.49868894703007      -0.168588035782357      -0.350390761864321     
 -0.465358268972610       0.984096978531948        1.05241968900476     
  7.662288773251247E-002 -0.341449963620208      -0.156946076765212     
  0.363428145363469      -8.267392380509793E-002 -8.207985479973929E-004
  -1.01694797518560       0.458244423397143       -1.10407302912989     
  -1.34591371181252       5.881785391168358E-002 -0.802733498581149     
 -0.438285075591351       -1.39143789395973      -0.388401367621027     
 -0.665881013202053      -0.777888296461763        1.22481263183721     
 -0.848128492066587       0.520707950750098      -0.614821065746019     
 -7.231032894400534E-002  -1.00681656316116       0.336489343493163     
  -1.09857632735580        1.14025036664778      -6.106897760430958E-002
   1.12569702030347      -0.290965740085774       0.651254770288063     
 -0.169143963118915      -0.484494616935832       1.030213190233865E-002
  0.624166733861139       0.317823700665026        1.44391814161035     
  0.978434685374597       0.462224227821597      -0.756586567709546     
 -6.713580359737981E-002 -0.287606872273191       0.124299785923632     
   1.16747189491299      -0.269099113469973       -1.93837880568014     
  0.481070415516761      -0.151884766228706      -0.197436950658717     
  0.480336616417669       0.491190347391975      -0.374569238516629     
   1.37942530108863      -0.110786689831966      -0.294174135270162     
 -0.197468626578380       6.505346869585331E-002  5.108232319485576E-002
 -0.193030171729852       0.914802749264141      -3.507579156804400E-002
  0.361861742702091       0.975712998784990        1.33480545561273     
  3.176420062706905E-002  0.250417833061004      -0.599094487742842     
 -0.336329079620976       -1.30581195550368      -0.125495952242354     
  2.161721877064997E-002  0.359771570596051       0.257094203413568     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.5924356746423       -22.7070404240025       -19.0153895581882     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.1205719414601        5.87002644560491       -17.7821321156570     
**************************************************
     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
--------------------------------------------------
  4.894116305561962E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89530666954430      -9.540050793703912E-002  0.277579445599211     
  5.136874188032954E-002   8.01882225046264      -0.152926357812119     
 -4.161496868040238E-002 -4.532586841580346E-002   8.01002847999664     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.879254624232381        2.16368842249883        3.69361556003296     
   4.83356301075797        2.04086095534790        4.38257730183809     
   1.02072077424938        6.65816060260347        3.72082914285456     
  0.908966222516799        2.47587899564150        7.83541861054426     
   4.83457558335723        6.00674317924296        3.98312473554823     
   4.80679654379315        2.18241921422937       0.177583153187731     
  0.709930350248645        6.41312437769743        7.74931346335066     
   4.52990812018208        6.11850144937888        7.94512386549036     
   2.76432515369388        4.34356883831683        5.81746543798531     
   6.74474561174174        4.19464026825831        5.87789235177078     
   2.79491150004362       0.391760999078456        6.12032827992589     
   6.76334711159129       0.217464366650220        6.19136312835675     
   2.89584476973003        4.37810494861112        1.76124978837317     
   6.86587439470005        4.05005626577644        1.92179880380450     
   2.89371136709324       0.384952108552974        2.00656189595722     
   6.80591853845072       5.420521909161583E-002   2.17992392212263     
   3.44920955971652        4.03313505682262        4.01880710634312     
   3.02848373795418        2.40575423611215        6.47231282511631     
   1.03459845998626        4.07276461249551        5.04684950239589     
   6.29240978815233        4.09857533877218        4.02373205925979     
   6.33279135141698        2.18846166898319        6.22304888998069     
   4.91008398259601        4.71337491766574        6.27218689706719     
   2.67873928830384       0.626346054699423        3.92263307809397     
   2.52905913331037        6.17755856091537        5.39742780417327     
  0.909611981171647       0.746030092523569        6.19940815670396     
   7.16243890372012       0.355693551587340        4.19481094864327     
   7.12046091242802        6.26733487918517        5.89005565688561     
   4.67914783193611       7.439645143983745E-003   5.80293230942260     
   2.31256871744353        4.83671774121076        7.71970113163917     
   2.52103268378576        2.53882631408258        1.64818474095199     
  0.859118091844783        4.93114308873421        1.98225886023045     
   7.26228703228108        4.12632796637508        7.76875355455633     
   7.23326403459418        2.23515336595328        2.13866336619486     
   4.91686270646806        4.00933386239843        1.39152065952613     
   3.15668668402851       0.173099392537002        8.07268730973111     
   3.10255386837489        6.19713110051134        2.07137559933911     
  0.938530721990018       0.249195996942089        1.74317131752636     
   6.46588462022863       0.129415794041300        8.06633313874752     
   6.27533536328352        5.94187576960559        2.01745688999434     
   4.74101240722489       0.771965368293532        2.32147252511660     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.365709075697     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.431728360614077E-002   1.51267746211360      -0.159280840237151     
  6.042480687731600E-002  0.581834463232160       -1.18329414799482     
 -0.781400039723024       -1.94515413116467      -0.162745131354128     
 -0.457646348684448      -0.365256346110628       2.906481316151592E-002
  0.252122304469710       0.174419645062327      -4.480183950236831E-002
  0.862493576795152       -1.26643958317962      -0.562663152281609     
  -1.12265793749906      -3.917410146838227E-002 -8.086644825649968E-002
   1.84112057144018        1.11960746236505       0.810094766299669     
  0.178467926163040      -0.350823889402374      -0.894377168920550     
   1.60878880892242      -0.107996684503119       0.743191229695751     
  0.367690163277437      -0.670012300167500      -0.867076224029192     
 -0.198759698599310      -0.261833213883314      -0.354890617640318     
  -1.06854080808400      -0.445248214135296        1.41711295186931     
 -0.489416486422543        2.65908971858582        1.11064326905744     
  0.177229695047747      -1.730845792261799E-002 -0.410062044486534     
  -1.36102995343204       0.795336682716925      -0.710521567262768     
 -0.432392624299741      -0.317091574422340       0.635472805621304     
  0.353220331758154        1.30068846991718      -0.819614305049172     
 -0.144887907880603      -0.181222135292543        1.11833701783239     
  0.397812544151397      -0.417626937090988       0.795423611864233     
  0.292355130961921      -6.617980136710826E-002 -0.312770511401562     
  -2.54190162316845      -0.251828504894255      -0.261887219403888     
 -0.691260962577667      -0.310914769035608        1.01288053801333     
  0.629569665963662       0.655350908988744       0.801473651498596     
   1.05167738915629      -0.686967142028649       9.061562699115205E-002
 -0.617092961014220      -0.435896391503555       0.677158764800235     
  0.660894911974841       0.290083196168236      -0.116507730107476     
  -1.08637214801267      -0.226060295716525      -0.204407043640548     
   1.05707741467830       -1.04198639886017       -1.06633640659635     
 -0.235880978891982       0.122502175945282      -0.310918839145297     
  0.195925055673495      -0.735151364864693      -0.165375968339359     
  0.301165111122902       0.654665501473038       9.373013403294488E-002
 -1.724829064137029E-002  0.208833593726071      -0.877034939175362     
  -1.58555381311525       0.219042161477320       0.152496506109692     
 -0.522040122523690      -0.697614609316068      -0.131154587073890     
  0.915645005961641       0.819058349357771       0.348558124782021     
  0.666503633681542       -1.09331991656032      -0.129759124118825     
  5.957842135106706E-002 -0.488356209020996       0.646730291213541     
  0.829321968350233        1.69648367788843      -0.422724846710525     
  0.566066934428410      -0.420580807677459      -0.231668210970378     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.3393287192306        20.2885047760811       -4.78239427251981     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.39726573141979        20.2638859817517       -14.1742990822061     
**************************************************
     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
--------------------------------------------------
  4.894116305561962E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88765046886312      -8.369354394292351E-002  0.268406592797532     
  5.128085587521868E-002   8.01726259387658      -0.137799742114553     
 -4.161321753541704E-002 -4.532396111730170E-002   8.00969142047717     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.882696080003478        2.17255600309932        3.70212930832093     
   4.83923726453702        2.05356558834326        4.37490059835760     
   1.01874477138203        6.67568782517351        3.71142502558241     
  0.915319104374848        2.46784928826862        7.84016414145686     
   4.82827823945371        6.00992852976744        3.99739337150371     
   4.80356925897678        2.18643017243519       0.170332755695070     
  0.718458474045466        6.40993143285299        7.75825425462575     
   4.53253337000673        6.13099333845783        7.95147511917407     
   2.76119141786622        4.34437037968090        5.81228134685113     
   6.74502199772831        4.19284655101285        5.87765652537386     
   2.81545324453945       0.391390058025452        6.14179342028435     
   6.72911210333636       0.251132845598064        6.18896070134501     
   2.88665504521443        4.39183225613951        1.75032550811907     
   6.87206950747320        4.09158271254880        1.92652334615562     
   2.87491499737875       0.412787095207882        2.00487485790235     
   6.79899233563429       3.892758870332306E-002   2.17061447113110     
   3.46859247851775        4.02148062378363        3.98388463903680     
   3.01883629841822        2.38985337173371        6.48024971903895     
  0.993553886581777        4.05114431562230        5.02927405365435     
   6.32303603296312        4.11292803449454        4.01827700642164     
   6.32385321245133        2.20358964358635        6.21759276381463     
   4.89088132388027        4.71987861774145        6.24410903004612     
   2.65120098530343       0.623659607001000        3.91307404953354     
   2.53857590420253        6.19118273266963        5.42520339090076     
  0.906264578528467       0.739808712758514        6.15894256320616     
   7.14721004214088       0.378554106098996        4.21220357786487     
   7.14662381328138        6.22814306608756        5.94959581348138     
   4.67185460310572       2.380864199176894E-002   5.74848550124243     
   2.31676832433926        4.83732462621755        7.74558386469210     
   2.53561796655776        2.56018668006497        1.63403868798778     
  0.896954083706316        4.94537818509460        1.98636825545147     
   7.23321822450215        4.10605962426046        7.77415856239455     
   7.19412618880045        2.25721134690611        2.14595490807728     
   4.91509193949597        4.03609038712176        1.37724412941523     
   3.21567608757995       0.212473086054703       0.106902618773813     
   3.07994645417764        6.20959999904121        2.06056356834841     
  0.945570110485221       0.287870575465314        1.71626122882913     
   6.40263830163289       0.198229172698173        8.07171818587568     
   6.23688705893202        5.93249330715201        2.00085986172632     
   4.73760633698959       0.758932739563877        2.26453398369213     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.104300736697     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.114254283266636        1.51808032985798      -0.292028432755969     
  3.978349635221657E-002  0.577646223469365       -1.57591999204174     
 -0.523593493283271       -2.01856436378736       0.222655775569492     
 -0.636484073447078      -0.394571243350707       6.669417104025385E-002
  0.140401530337126       5.925876504507015E-002 -0.231514339811015     
  0.931502768032036      -0.851792117383380      -0.178954857408499     
  -1.03692078968848      -0.119315788887460      -0.205150406893477     
   1.79362522751031       0.849494097213531       0.878983211789953     
  0.231876424139970      -0.378463019364804      -0.765365030669209     
   1.57750102186140       1.318652271985345E-003  0.812052980510182     
 -0.222022265889546      -0.632877204869438       -1.09147568231309     
  0.188922980583634      -0.689403867018134      -0.136467150817996     
 -0.758264841528097      -0.345505778696007        1.53402916937737     
 -0.656020668141547        1.86426092275749       0.988205129846056     
  0.618778042898635      -0.148125871806304      -0.347303549783284     
  -1.42816138915974        1.14170893695447      -0.645505087319287     
 -0.692848402289652      -0.154505488427374       0.953562168208323     
  0.369698743744760        1.25864474501621      -0.922452065250799     
  0.220342080657868       7.158965522587514E-002   1.28610787981345     
  0.215442670722234      -0.313223188161139       0.793871523437964     
  0.198311169434051      -2.205360603929184E-002 -0.428579933149976     
  -2.33905573878147      -0.218233524905404      -0.209664879107692     
 -0.428872753564612      -0.308569236017855       0.859794508267573     
  0.434319917150608       0.626549533958655       0.571640371295931     
   1.15724632293500      -0.677095222156369       0.418213193722261     
 -0.702618722805592      -0.658988435390765       0.328147268658342     
  0.437856047167251       0.869680308848807      -0.174677980995298     
 -0.882278287351516      -0.313988601993443       8.801187068196954E-002
  0.958697724544765       -1.05067762406706       -1.49598136275748     
 -0.365677127207790      -0.113358264090180      -0.300869686541418     
 -0.318247941308190      -0.682572365669628      -0.164854428022199     
  0.473721268081597       0.683141300467744       0.166630718256559     
  0.147789159589611       0.330861439077469      -0.841501627451082     
  -1.61878180235329       5.345522346947813E-002  9.845794311417395E-002
 -0.638148554672860      -0.649008372552947      -0.801576578455799     
   1.05153678741203       0.905472561216290       0.503178461192204     
  0.194645317113560       -1.17600295698540      -0.112032236589821     
  0.351064048338329      -0.744211254260577       0.291437823962727     
   1.10905974453070        2.16167185818393      -0.310018094595886     
  0.496614857355935      -0.321731529403691       0.351778355869026     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.6694803035042        24.1255016371836       -4.40261406073039     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.59695324562970        17.6444742540858       -10.8731487915662     
**************************************************
     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
--------------------------------------------------
  4.894116305561962E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88053475842942      -7.327378726284300E-002  0.259279027417283     
  5.118770959394747E-002   8.01657928605706      -0.120582302599455     
 -4.160897824415972E-002 -4.531934379894597E-002   8.00887544380281     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.887129881140743        2.18346183237616        3.71100098454659     
   4.84584964228408        2.06728824805887        4.36521642798215     
   1.01664331394932        6.68999926464515        3.70537633000525     
  0.920131937500897        2.46074359788711        7.84496716670506     
   4.82221413291700        6.01276961052805        4.01305828133701     
   4.80146615396799        2.18760840989472       0.162276658222080     
  0.726416386989744        6.40800259307920        7.76779207398231     
   4.53738735097018        6.14412642693380        7.96160268643019     
   2.75752870779880        4.34368342600028        5.80492192923005     
   6.75143901920400        4.19174390358454        5.88294168835578     
   2.83417004567248       0.390571165674161        6.15669526785243     
   6.69738591066679       0.281073876341321        6.18740877340242     
   2.87256652905565        4.40589327027762        1.74435514795351     
   6.87644067559019        4.13932898490892        1.93701102925966     
   2.86022151234104       0.437924891622889        2.00176866012694     
   6.78693059302774       2.794401673074054E-002   2.15838778980668     
   3.48627417148332        4.00741645736024        3.95634187870490     
   3.01195601782888        2.38876187795750        6.47479754989352     
  0.942028622317056        4.02817528168915        5.02719165194542     
   6.36448309836514        4.11836754125193        4.02043958528680     
   6.31987368064700        2.20905252558123        6.20446522332134     
   4.85306425941810        4.72060685785546        6.21607254048484     
   2.61645501295807       0.618349185898680        3.91213038699524     
   2.55575667692713        6.22627479530656        5.46016409505847     
  0.905952630127161       0.725255165323091        6.12335630083617     
   7.12212897564403       0.386840014028941        4.23701072245625     
   7.17561869078044        6.19425177265037        6.00702968137788     
   4.66640644164496       3.510790686611676E-002   5.69665497746067     
   2.33583494103054        4.82422638906839        7.75791319267345     
   2.54354556842426        2.57850421944354        1.61715669826443     
  0.928045991707688        4.95231564839929        1.98599905156045     
   7.20849717291641        4.09087873130822        7.78483577711415     
   7.15846794467869        2.28470004112535        2.14471400577281     
   4.89209413099121        4.06950438328683        1.36603307530117     
   3.22360522889208       0.194043096433430       0.146135551844452     
   3.07224008573189        6.24214647490975        2.06068460484259     
  0.952091547826930       0.310898268649622        1.68898295247438     
   6.34398620640300       0.254850406578132        8.08122801422554     
   6.21301640159414        5.95101490729706        1.98095920002478     
   4.74391932844836       0.741281520412148        2.21061402289090     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.003819414509     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.324319498146453        1.42805611107515      -0.372170574497934     
 -5.051169280407647E-002  0.575450793609596       -1.89678612558732     
 -0.190323230964555       -1.98533161448378       0.611044521025718     
 -0.697453279454072      -0.409063289132421       3.401436905130100E-002
 -4.764221482102340E-002 -2.181432903815581E-002 -0.387696658987850     
  0.832809411879972      -0.356093174798547       0.182032162811665     
 -0.691801886492532      -0.257447234621867      -0.288019771830507     
   1.64167013827652       0.587408490906866       0.911801920485361     
  0.399792336016224      -0.284865080904107      -0.360889739936601     
   1.27921507351998       0.276221745014799       0.839252587656524     
 -0.716771178532972      -0.629849820848430       -1.28887750415714     
  0.535379340075477       -1.02109278591866       6.870626416746448E-002
 -0.355355952826891      -6.294270869100370E-002   1.62971691549758     
 -0.844336362476375        1.07226285824915       0.789140275906434     
  0.973948372792114      -0.307731172445178      -0.148951195703258     
  -1.40046911087152        1.46033338554962      -0.547620821942989     
 -0.935426860551778       2.283256649703282E-002   1.02626010521723     
  0.406748430529470       0.828099416768126      -0.886697441045450     
 -0.122445124775501       0.227398706695082        1.34457597082035     
 -3.898409777223913E-002 -0.110226859925677       0.783830301767718     
  0.150674533773492       0.378297308197696      -0.426870966230018     
  -1.03921709053286      -0.342844727695844      -0.211736304430204     
 -0.135668865847228      -0.244993591208561       0.532788035467294     
  0.196076543683531       0.591599486573715       0.289812895452929     
   1.11343561330860      -0.613461537833837       0.740013264438890     
 -0.656098299198071      -0.730192946096765      -9.770923214055759E-002
  0.124037701675146       0.972550211936775      -0.266517729927211     
 -0.627029498122456      -0.334391447746604       0.366886792449619     
  0.648139415381003      -0.844612108283340       -1.70254793298595     
 -0.440178646957343      -0.329876981948769      -0.246246085374014     
 -0.731620282357572      -0.574181022893508      -0.120807765982778     
  0.498563937769976       0.672901422187464       0.143424891902127     
  0.283014981945320       0.381030823286064      -0.762600763582058     
  -1.39013573283682      -8.348357948211153E-002  7.715716462405331E-002
 -0.691300193280435      -0.477051031271821       -1.42545357908508     
   1.01699286039672       0.569337721204941       0.593943557909830     
 -0.321649595472941       -1.17106303767433      -6.345607030345342E-002
  0.672388462112870      -0.981979641914081      -0.179048931227420     
   1.30599791071372        2.28774899970358      -0.153628901346101     
  0.354160187033082      -0.167498197919987       0.879891269715500     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.1001820861342        23.2834423765878       -2.30051936981921     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.39591593422409        13.6675850386316       -5.01529052082510     
**************************************************
     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
--------------------------------------------------
  5.030022196968889E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87344215537982      -6.211884767827099E-002  0.251101215480989     
  5.110090229878347E-002   8.01749533211168      -0.102638240011337     
 -4.160467816703458E-002 -4.531466027433453E-002   8.00804776709567     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.891470377097837        2.19727226832538        3.71931584090263     
   4.85371322579219        2.08341733037574        4.35330055851528     
   1.01505727415612        6.70097876348254        3.70101149094151     
  0.924395032373321        2.45279284872951        7.85023514520343     
   4.81559146886014        6.01639181181552        4.02914064155967     
   4.80070116074341        2.18855252713547       0.153997833908996     
  0.734381585520150        6.40782213569264        7.77788052419214     
   4.54514696852080        6.15863154221677        7.97420879187115     
   2.75523423385399        4.34351490547961        5.79638742493419     
   6.76301455491680        4.19435718388763        5.89266982229080     
   2.85147141946380       0.387839801319780        6.16614878478916     
   6.66973710962598       0.307310520686455        6.18512131281229     
   2.85545403510223        4.42133223366803        1.74643061372386     
   6.87571933878886        4.19065377259786        1.95273254842400     
   2.85115843771523       0.461035957130393        1.99789244190153     
   6.76815722068948       2.644646119190275E-002   2.14298456598229     
   3.49641058154802        3.99416582611460        3.93544340572256     
   3.00715291298643        2.39779838830173        6.45980811595404     
  0.886824720683660        4.00819334561199        5.04091686683907     
   6.40548823858218        4.12067881370538        4.03068766570420     
   6.31545315231445        2.22051133510037        6.18716726981788     
   4.80899927668810        4.71792567591442        6.18413944238196     
   2.58129870030664       0.614865093033332        3.91436923034974     
   2.57782556640998        6.27073103230433        5.49611494615622     
  0.905331758479257       0.698929331821806        6.10194232277472     
   7.08968500769512       0.383854677161779        4.26287393711704     
   7.20730599776246        6.17821607553039        6.06692343026321     
   4.66724424954161       4.129260058159796E-002   5.65236996568908     
   2.36663037587013        4.79857498484855        7.75700470169411     
   2.54370520515092        2.59046546134190        1.59520688962467     
  0.949802374342276        4.95371585985103        1.98711991911190     
   7.19035160279187        4.08748135876710        7.80047692944666     
   7.13202998894011        2.32313423885931        2.13618640149145     
   4.84753582354559        4.10568217340592        1.35659458517848     
   3.22121348109495       0.167258614663013       0.171338463487396     
   3.08137150730861        6.29006420449533        2.07153850105365     
  0.952285204039228       0.315832601329699        1.66250452915158     
   6.29322831067111       0.299966010067171        8.09033908689945     
   6.21220121202640        5.99858108060265        1.96117775236621     
   4.75585734581264       0.723739444497909        2.16634623072241     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.046529627252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.571421577702984        1.23720090776457      -0.418297781540639     
 -0.156960078573796       0.528514265144625       -2.04151182390657     
  9.251119390044549E-002  -1.81535827453644       0.948298023339888     
 -0.715830338936883      -0.402506188718351      -8.597278215409990E-002
 -0.208672256454529       1.332655417282448E-002 -0.467851344963784     
  0.613074790790892       0.147377844485240       0.408293357987733     
 -0.259378739384433      -0.361177454284118      -0.333184169249496     
   1.46117111587772       0.309242673000347       0.799661982319601     
  0.440467950203845      -0.224054477637148       4.998255068151460E-002
  0.955466928292040       0.550564824117402       0.864515618712570     
  -1.10696801651650      -0.641499662532407       -1.47556147406147     
  0.809758549197683       -1.25874926514756       0.265652638394889     
  4.543376101672600E-002  0.213022367046927        1.59698448946374     
 -0.973423315426696       0.474777848845553       0.543634215038021     
   1.14336257657744      -0.457582735636806      -1.242046855554497E-003
  -1.27145829009037        1.68655636525403      -0.432775215506831     
  -1.16661749034754       0.171847590134382        1.04823793541313     
  0.448367088250847       8.558625572176373E-002 -0.771938956874521     
 -0.505658720251527       0.315896883033152        1.35143938130822     
 -0.315406813328419       0.103129651437079       0.665579314199656     
  0.160169846331446       0.807192891714759      -0.358654133323217     
  0.458008834983474      -0.316262976755839      -9.820309877355146E-002
  0.113849958168255      -0.137643523812440       9.270950180541555E-002
 -2.992835563969449E-002  0.717796794531938       5.069703739070636E-002
   1.00121780152320      -0.461226616341281       0.975693268104826     
 -0.471924736601207      -0.656702549422619      -0.519398256521349     
 -0.213206115480771       0.749360132182126      -0.439712677319181     
 -0.432914104800939      -0.284663612165296       0.581607509814617     
  0.239297022315706      -0.531195721932223       -1.78074737423308     
 -0.429874887484980      -0.523161983967762      -7.391727896596324E-002
 -0.902890831117632      -0.439105349445956      -4.414887286586468E-002
  0.438227211627487       0.622581184480373       7.555760555094648E-002
  0.364349627411498       0.331126334812437      -0.643656050198082     
  -1.00200285224597      -8.410701731580966E-002  0.133440403651256     
 -0.697100538153876      -0.229871530885186       -1.73446230838705     
  0.813567619682233       4.066932475480733E-002  0.645614648606216     
 -0.619904708300198       -1.08335702969452       3.717214372864303E-002
  0.971494758097750       -1.16413700536567      -0.661034469394937     
   1.34929885683322        1.95262930793145       2.838003128354335E-003
  0.103896624951052       4.113414037483788E-002   1.28172202431577     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.5598000246453        21.1300313444330      -7.662223939187113E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.15124546871705        8.35025636000268        1.09845464785194     
**************************************************
     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
--------------------------------------------------
  5.030022196968889E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18971737738057      -3.522695770886184E-003  0.271482401436795     
  5.146175816357556E-002   7.95493398416020      -0.249056471592638     
 -4.164320043937726E-002 -4.535661766458132E-002   8.01546251510856     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.20908816319898        2.70079010401401        3.48311533501550     
   5.29470513113304        2.33624093700036        4.22551402083511     
   1.29997192166220        6.64050603734799        3.48536510982079     
   1.19329659660536        2.71458755684405        7.83829006120174     
   5.30203875204893        6.46554636377439        3.90892958133652     
   5.18131796666152        2.16348453768365        8.08939298560932     
   1.20402255755538        6.65568809100224        7.47832940453371     
   5.24937474779108        6.44589170844074        7.80147389400039     
   3.22231242086902        4.57123651480384        5.80299888551822     
   7.41189828934571        4.57363160038557        5.85497753746803     
   3.16593697126604       0.788597389932957        5.90600906835471     
   7.30577882018743       0.593449806409840        6.19734862035165     
   3.34230916489591        4.61475209058734        1.76609605905228     
   7.32115176821270        4.56248543473516        1.57942092718438     
   3.19956143903536       0.699999520111566        1.86527263795203     
   7.23235022285447       0.543106360693126        2.14212858614203     
   3.45541122700173        4.46619708008723        3.63407530146604     
   3.83315901101218        2.73822097903513        6.17992802581932     
   1.40593611850939        3.99406563636023        5.58687075559378     
   7.06421279874675        4.11497216809785        3.89438261516789     
   6.91043854759387        2.67777268981803        6.37309781591420     
   5.08565857087393        5.15407345095267        5.95402369680162     
   3.17065000216453        1.14872078265802        3.77980460459243     
   2.94417608790209        6.77955266525625        5.33017016623734     
   1.00560160827870       0.973319987398387        6.11921064269802     
   7.51321120140714        1.07395969965317        4.04204301809994     
   7.51541013575028        6.50055158194753        5.13441125247932     
   5.35342986777214       0.418680049155123        5.92192932651006     
   2.96136789825845        4.91084546091935        7.85781264454893     
   2.99329176341081        2.51709319717653        1.44283199579776     
   1.38386903829545        4.81944578075931        1.82813778287716     
   7.75943172721848        5.15564335884070        7.63042469876823     
   7.75724673157874        2.36819814564706        1.53319096538396     
   5.17479345942057        4.49457567925140        1.22627704075138     
   3.32634372499041       0.288636283041294        8.09153414385214     
   3.72468973101307        6.71026316971524        1.95041045819562     
   1.09613323860236       0.153544534679077        1.88225965976793     
   7.03902028879330       0.304049095650504        8.23785418122087     
   6.99452102513169        6.70476323117897        2.13715597523699     
   5.27462824902577       0.885515638900592        2.11614442197697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.468284413946     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.642714959936886       0.103718273087548       0.489601745747178     
   1.03552551064834        1.24390612073685      -0.146353074827849     
 -5.549901174053712E-002 -1.010933480593099E-002 -0.246727522843164     
  0.345086335129521       0.365224062035198       -1.64243542452802     
 -0.125061844797495      -0.371476704440675      -0.291894340523045     
  0.743251031883511        1.13054425475829      -0.295840178264447     
   1.27397910607194       0.809064939548913       0.729916834368084     
 -0.616038822213778       0.234404713364650        1.23881470720759     
  0.593428764287751       0.603711739803237      -0.206780580150120     
 -0.734007646967770      -0.566269358326520       -1.72993482598365     
 -0.340352968363830      -0.648629288926450      -0.125144977034942     
  0.158257475371055       0.746070397039325       -1.18308178966419     
 -0.436800203695585       0.987100245620508       -1.56034404470433     
 -0.417120288402718       0.235199612179416        1.61361690726412     
  0.440786982932480       -1.81394365385453        1.64286417377279     
  0.990085532912435       0.825594625766407      -0.420460733743141     
  0.420372894823155      -0.383760774303818       0.425457462553288     
 -0.578395208548774       -1.38456023102125      -2.766922612886947E-002
 -0.100789444583246       0.359053040250594      -0.391045629746403     
  0.213276932488266       8.082762325003220E-002  0.701704626062913     
  1.851762147440453E-002  0.232888007765478       0.257038699323397     
 -2.830010267414678E-002 -0.393392142746902      -0.485612242474622     
 -0.811619842683213      -5.338694408611579E-002  0.437046544352998     
 -0.767683816125970      -0.446658912517104       0.112424668463545     
 -8.474138878055774E-002 -0.659998693648443       0.397191283891175     
 -0.355799042694743      -0.277066852298585      -0.372609873633203     
  0.696427067134392       1.448680575662658E-002   1.27294197834398     
  0.538102454396362      -0.331333897951885      -2.340425772587206E-002
 -0.632635053037362       0.394843911598839      -0.554347864534785     
 -0.415964303543893       0.962547304072467       9.184323784426070E-002
 -0.645694543553318      -0.324034973479843       0.794617329585506     
 -0.859128844756682      -0.703779169835499       0.579522354850283     
 -0.349090193187726        1.34293359255774       0.830048939246373     
   1.06809201030592      -0.812754924392360       0.267758670426603     
  0.168978867972795       1.304187011830686E-002  -1.72117703649064     
 -0.529164207035014      -8.407984092739276E-002  0.507911542871734     
  2.401016695344180E-002  0.192134827908915      -0.480447003193374     
 -0.159989929143117       -1.05182724399082       -1.29444672387391     
 -4.847621729157285E-002  -1.17977555171546       0.219596593354551     
   1.01325392783426       0.590839641917525       0.593595461182571     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -52.7020639434867       -20.5056297194050       -26.6540597022171     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.26619695824564        10.2091581348822       -27.6521539447780     
**************************************************
     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
--------------------------------------------------
  5.030022196968889E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18784513329910      -1.438568821418851E-002  0.272117450283748     
  5.141979468570344E-002   7.95894655936384      -0.236018169434364     
 -4.169351499100838E-002 -4.541141887720025E-002   8.02514703498832     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.21799983208085        2.71369817720370        3.50681689425732     
   5.30147669979725        2.31812271185547        4.23557408491614     
   1.30275758590430        6.63933880434985        3.51708439239245     
   1.18954143156301        2.71218495961869        7.83978819933377     
   5.29357491462193        6.46236040018987        3.94644730407517     
   5.19521269279035        2.16011706918317        8.10110296381601     
   1.21879833814499        6.65097123214542        7.50150245125276     
   5.25954348319091        6.43969959361942        7.80856841378085     
   3.21184298420452        4.54849991021532        5.81747631940341     
   7.41909185729698        4.57567552270864        5.86493634404522     
   3.18663243620409       0.771844543162267        5.90417643139936     
   7.30267914721566       0.587502767138209        6.19548650834150     
   3.34602122711144        4.63710313297560        1.77263015921603     
   7.33122881243271        4.57819218659538        1.58542663336644     
   3.18947659818516       0.691105204787480        1.85914056615531     
   7.22470874928990       0.546932147991629        2.14819286387156     
   3.48418903924359        4.45566166197150        3.65586669133667     
   3.86214387495166        2.71481308077527        6.15623704744299     
   1.39082210452341        4.02290708241630        5.58269191863512     
   7.02954824540577        4.11005945813167        3.93382970797678     
   6.88856199897366        2.62805854499173        6.40138099230202     
   5.04510684197465        5.18400662465547        5.96533976092449     
   3.16955280939242        1.15074899021569        3.81026351675444     
   2.95556343038753        6.81880300317674        5.32297487212174     
   1.01554003081373        1.01483825942208        6.13025274188974     
   7.47798307433302        1.09556384154922        4.04165154875753     
   7.59054511702852        6.50098839047362        5.17663420553148     
   5.36381491240860       0.418190930135087        5.89995812865241     
   2.96654324615932        4.93451478577455        7.80463787698035     
   2.99977133673283        2.54362091074791        1.43553850088496     
   1.40133880247231        4.80115854148309        1.78155050458580     
   7.76791065118864        5.18571282697469        7.70042737031350     
   7.71970130995446        2.38320014949028        1.49090756870419     
   5.10856070141653        4.51511487587952        1.25046605720458     
   3.31355224816551       0.304748036288400        8.11639386357286     
   3.74946686226435        6.68406020690922        1.95907544135727     
   1.10504689154577       0.143560549350172        1.83658346780398     
   7.08353002126745       0.286645501685430        8.23118833824571     
   7.01730222190240        6.69708710050790        2.14114562026509     
   5.26404852275914       0.900070105895716        2.16007724081291     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.278659443415     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.478731249934360      -5.669064493105209E-002  0.298880358849959     
  0.865752305062776        1.39533422387236      -0.338525729449037     
  0.136496734884408       0.129250172917661      -0.698599589397150     
  0.392979107227899       0.287411407737697       -1.34502533052652     
 -9.489564268890942E-002 -0.342273190744719      -0.705759599992891     
  0.543949276417551        1.06638599800529      -8.008059100337926E-002
   1.29854906679709        1.14446916967781       0.726838788729683     
 -0.661585801493023       0.371482763492461        1.51385562570497     
  0.630505156169585       0.846955348579738      -0.299391119018730     
 -0.651282417475274      -0.607359173181467       -1.08460419077190     
 -0.443020926530741      -0.322962707767718      -0.100393946421438     
  0.506319534783285       0.816438394645149      -0.994045955353333     
 -0.850114108749089       0.693323766770682       -1.48858728778479     
 -0.500664417862404       0.147110657664409        1.72594403664220     
  0.436272831799380       -1.25076257967456        2.08338737312329     
   1.03931164737633       0.612370302213580      -0.727298303721620     
  0.143481094867835      -0.271947040438373       0.593778804602026     
 -0.690330552270122       -1.60258039210661       0.279048257218919     
 -0.226149508806164       0.246685580741267      -0.419911922781136     
  0.448391017098075       0.284575358669255       0.698138312226569     
  0.207621004754020       0.798390128725116       0.140158109356600     
  0.389319139484489      -0.540061106797326      -0.438882498510126     
  -1.01267303639912      -0.121924540737489       0.121218352139901     
 -0.773087318439364      -0.326545648861770       3.113209497426388E-002
 -0.116871545997179      -0.739649946122482       0.155364278107497     
  3.598643994831029E-002 -0.402126829325941      -0.418277981112254     
  0.257926801263305      -5.632842266724631E-002   1.20345194011019     
  0.460950806385436      -0.651349878094087       0.171103548378120     
 -0.617748439060454       0.328342921264212      -0.443803507429875     
 -0.435339907993434       0.534904050801381       0.190904574339566     
 -0.794233423172012      -0.121954820235191        1.14738833393107     
  -1.31407696736591       -1.23244999407203      -0.394418568400851     
 -0.412762348312388        1.31005739726620        1.05488620125803     
   2.11494521907706      -0.963562357547365      -6.031374664029424E-003
  0.424136857780251      -0.146995517015693       -2.25724745983293     
 -0.646322213444555       0.173974873201853       0.489444719154996     
 -0.116297699484196       0.221765888455024      -1.145845755358181E-002
 -0.520912359263459       -1.00713739876849       -1.05258784007790     
 -0.212007940720104       -1.06231110756312       0.449711507043497     
   1.23203791435443       0.420757016315533       0.218467619753362     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -45.7155723761174       -17.2550552690666       -32.2484873785711     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.69997856180407        8.96319705053751       -29.5753658783264     
**************************************************
     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
--------------------------------------------------
  5.030022196968889E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18500578938082      -2.703878548826360E-002  0.270388263645128     
  5.138244416302142E-002   7.96250507349199      -0.224428992216570     
 -4.173971364390022E-002 -4.546173716718339E-002   8.03403932872487     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.22368322655930        2.72598323370173        3.53110481416356     
   5.30912235125420        2.30255449703804        4.24109107448207     
   1.30457672761232        6.63774504652713        3.54496242333930     
   1.18609955618350        2.71004149866311        7.83717327963234     
   5.28414383801806        6.45616067303786        3.97866987169596     
   5.21000173990234        2.15833879849998        8.11000325029119     
   1.23636738371725        6.64615956133374        7.52299787477199     
   5.26913373170579        6.43318259959782        7.81416550833016     
   3.20482394554105        4.52776454839590        5.82749634710135     
   7.42273100262489        4.57331816338850        5.86627202494128     
   3.20779834299159       0.753099581038120        5.89954400283899     
   7.29833607076120       0.584209553654086        6.18793380645925     
   3.34634806673394        4.66221656266814        1.77302798989458     
   7.33771672167282        4.59347832881873        1.59663119952003     
   3.18100782051092       0.675179919358893        1.86068264659895     
   7.22164526740618       0.551731025724679        2.14745063724137     
   3.51222337724079        4.43499883633649        3.68523907195740     
   3.87654112827816        2.66865118401825        6.13414415431152     
   1.36625925100780        4.05724669710733        5.57174028273532     
   7.00199142799801        4.10786736556111        3.97749661673681     
   6.86799525016209        2.58414485456171        6.43132739940723     
   5.01764139085638        5.20332427510134        5.96638366456845     
   3.15208464228329        1.14792928701931        3.84063632524593     
   2.95631307456450        6.85172331795200        5.31401554570315     
   1.02821996856435        1.04877032486830        6.14510440080077     
   7.44258226213974        1.11577560136052        4.02838291643647     
   7.67022896161469        6.49816301765963        5.23213372280379     
   5.37290034297332       0.405887555326710        5.88240336094245     
   2.96162260945025        4.96286101626336        7.74485355703966     
   2.99637583391796        2.57715989060421        1.43636066561688     
   1.40121537262582        4.78055959457539        1.75330940285675     
   7.75415336083823        5.20247176681138        7.75852372121705     
   7.67658686279939        2.40929418503673        1.46412107880089     
   5.07060033820253        4.52286333008257        1.27238724486123     
   3.31046658694894       0.317678147590549        8.10981365891477     
   3.76007564277088        6.66111294475224        1.97116898735546     
   1.11716320142054       0.139285745924645        1.78587249891371     
   7.12021686656157       0.254288352255993        8.21055320878808     
   7.03386785628628        6.67445980619180        2.14928633049310     
   5.26160892986158       0.918780172429403        2.20279310863859     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.270357126523     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.342014121484332      -5.824680333017713E-002  0.121458090041298     
  0.707853950948431        1.62067321112757      -0.509092867531365     
  0.178780201365953       0.153157445577600       -1.02537998396673     
  0.302237597432421       0.261064778122513      -0.991175153362041     
  1.054125189867370E-002 -0.391113915550632       -1.05584317561786     
  0.398730964782257        1.03144624736099       0.154305450703061     
  0.984085247551377        1.26687263907208       0.581608200234123     
 -0.552643090922201       0.373371172709862        1.64124616408978     
  0.566713947087220       0.949747664456804      -0.520283446808328     
 -0.578457394053665      -0.554395788133133      -0.489889463364776     
 -0.519291235783492      -0.123883434309692      -0.102221476732368     
  0.827555612887771       0.699417136038596      -0.775780342545276     
  -1.24180806084316       0.200602638498970       -1.20517018023122     
 -0.512933367496841       3.780245492350728E-002   1.80310258506737     
  0.479436330684963      -0.735413536218209        1.83944969917790     
   1.01223659433845       0.250439403025812      -0.999917137317441     
 -9.847745648136343E-002 -0.177109063680403        1.10253675136409     
 -0.888109456332833       -1.75418145983310       0.578811135105666     
 -0.250842497092576       0.129580839401419      -0.395696397518682     
  0.600886430037350       0.418404760580368       0.612019518329413     
  0.349667182866216        1.22710407859187      -1.616270424177437E-002
  0.700030560192676      -0.602752035613264      -0.284681368201898     
  -1.05405393501772      -0.230060333060267      -9.912510262634248E-002
 -0.646146733765218       9.239311190676169E-002  5.551536528217183E-002
  0.112564321979981      -0.771807847501136      -9.617263461754147E-002
  0.455692723852744      -0.550268065182063      -0.341344153216745     
 -0.128411403335929      -8.691555380779019E-002   1.01692745839002     
  8.751523410273694E-002 -0.897871805210423       0.233012171742295     
 -0.507576515689997       0.125543172054532      -0.586671685075818     
 -0.409315380359444      -0.156459669127709       0.231652836097043     
 -0.750143084203865       0.105778053768559        1.32308634483901     
  -1.43362563213309       -1.45177424254465       -1.10721692839374     
 -0.383027552619983        1.07798191062617        1.07472304278452     
   2.72276572245006       -1.00035576203678      -0.316614788109549     
  0.586833075061679      -0.184219980725450       -2.07823732848282     
 -0.723608489534359       0.649915262823019       0.430512034743926     
 -0.204945022898772       0.312899750018783       0.378395346302493     
 -0.789126262726867      -0.814945289962008      -0.624643832004335     
 -0.280187526405474      -0.653023654706981       0.600764185321281     
   1.19475913767714       0.204248397863780      -0.161739691836270     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.5928155672674       -16.2834369702888       -35.2221149336339     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.13901642575822        6.85596349787981       -28.9682264217163     
**************************************************
     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
--------------------------------------------------
  5.030022196968889E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14575721775826      -4.937659581610807E-002 -0.179740939207541     
  4.935373507803164E-002   7.95130933772941       0.155070511844779     
 -4.180034037349145E-002 -4.552777011764104E-002   8.04570873153507     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.71961128383727        3.83245799639327        3.27742381436184     
   5.64567267644431        3.35168404952245        3.53416944931889     
   1.34416263933122        7.65955067892356        3.31595665721151     
   1.40981483946913        3.66705638091232        7.36424861774071     
   5.56127610264641        7.52237618551850        3.32525215809262     
   5.30247105813266        3.19149414310070        7.34494058129454     
   1.43258436924591        7.52659515033447        7.30394451194994     
   5.58859955924395        7.40498330465838        7.36332597565740     
   3.42459067161557        5.52850774369270        5.43115260280878     
   7.57360028146249        5.55561878332771        5.32349465528639     
   3.24337083512735        1.50513660584893        5.35836499230377     
   7.60623151052405        1.46537698948460        5.17761067970194     
   3.54057328706496        5.49216623378130        1.36713578105490     
   7.66324815196023        5.34779597514049        1.21935912225329     
   3.44637630127888        1.50860770556979        1.38636559176484     
   7.60859252664366        1.47729046791096        1.34114835891467     
   3.74119263132856        5.44027005270523        3.39573506451562     
   3.61175438557852        3.44490562626213        5.47043367250341     
   1.19463423871290        5.03493845383021        5.19162535550371     
   7.13221565275380        5.25758187960584        3.47254907853078     
   7.10477584163686        3.24641436533437        5.57837923106168     
   5.81805065724377        5.95407994516510        5.65996880300498     
   3.01176082593251        1.62461709171242        3.36824267767460     
   3.02196195506491        7.47524630193546        5.43136913489139     
   1.25428295508956        1.69718846571567        5.80701761532301     
   7.82167314151270        2.00034620050181        3.28596952413338     
   8.15532211446735        7.49693236397772        5.09005551647828     
   5.70692596828273        1.08182828709634        4.94511994501952     
   2.87037986609714        5.51348400507581        7.43502734371170     
   3.38367435334663        3.59810834370434        1.28005305701786     
   1.53523056304606        5.67991425974881        1.79963409308216     
   8.04730554294550        5.55462346780926        7.26208882785155     
   7.84494228436831        3.25231876847399        1.09939387445087     
   5.70640141128250        4.90716123691758       0.974288640820292     
   3.89686541582679        1.38110444308324        7.38309105947491     
   4.08137806892035        7.32045089400773        1.38172200083001     
   1.49952923970450        1.24571856139802       0.840127650274369     
   7.20467822078938       0.973495249857295        7.25898302140262     
   7.56608416995749        7.44363631372635        1.60395951826512     
   5.33555873786732        1.58144384709058        1.92352699475266     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.413934223252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.844451062174459      -0.995620287737381       0.350823972298697     
  4.447843373824086E-002   1.12085527115151      -0.453998272894556     
  0.607162320247214      -0.631448746255613       0.442396093302692     
 -0.713788486320640      -0.471845552152267      -3.177487087149595E-003
  0.117597116965216       -1.93170323832307       0.236383399786289     
   1.49969788081232       0.869383133364321       0.433432596608225     
 -0.355261560491238      -0.312933298014475       0.586903712049667     
 -0.240622934615820      -0.197412924250219       0.679594674058762     
  0.116637727204461      -0.135198624277142      -0.120635544038023     
  0.429404076618399       -1.44285991714444      -0.271718306194798     
  0.788888246877477      -0.424374901794841      -0.235225920733820     
 -0.932500095986404      -0.310962427778353        1.12225536889089     
   1.29277667227236       0.225063635060602      -0.426973982219893     
  -1.04334239542772      -0.114241736561971       0.562855451055515     
 -0.130520332165415      -0.410951031341298      -0.527094627044193     
 -0.117922984509742      -0.877618802164449       -1.41992028416187     
  0.255979844050115      -0.165683605230639       0.355632794338592     
  0.418579900731676      -0.630726474750661       2.351347354000402E-002
   1.42328014875015      -0.172064655776059      -0.256998995629898     
 -3.521283158568358E-002 -1.394243181067726E-002  -1.13311181735225     
 -0.420252929996198      -9.710087029624211E-002  0.402303114388074     
  -2.31369979475822      -0.145331262501730       0.128162213508710     
 -0.429284898247927      -0.313688714216150       0.409317334242620     
  0.455943353847778        1.38627719127013      -0.296406275684702     
  0.660949318953668        1.00462419154562       0.347470178796472     
  0.428372144310465       -1.15888089920571       0.397607755570020     
 -0.287913729242388        1.37640403298770      -0.737555183853848     
 -0.384672588916397       0.255667094061567      -0.145172960435426     
   1.16738655097025       7.467199435682084E-002 -0.128936281008899     
 -0.760623491131140      -0.312294988038492      -0.309043506575341     
  -1.81285768086382       0.156398051821131       0.328405996591475     
 -0.244264299887325       0.205343578762791       0.375453965711521     
  0.636464442173284        2.13202201138787      -0.823461617479593     
  0.660523948061776       0.773293082466232      -0.335355943839016     
 -0.434903532236343      -0.213930950543367      -0.900062818783273     
 -0.479626820803491       7.031893032589824E-002  9.166306177383725E-002
   1.08138208611099       0.160285558060421        1.37521539004851     
  4.919602086993287E-002  0.818069875457377      -5.349627013976824E-002
 -0.743282728179893       0.328906065473506       0.768817869645414     
  0.583454726072815       0.532670546202156      -0.854129021955508     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.7662565360325       -2.83439529767989       -34.8782845214735     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.394296967702230       -11.1117960809772        1.40485686140181     
**************************************************
     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
--------------------------------------------------
  5.083964741463062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15023567727197      -4.686972242713493E-002 -0.175217684547113     
  4.934615825308868E-002   7.95434661039329       0.160252008313179     
 -4.186352368626992E-002 -4.559658762759271E-002   8.05787022416399     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.72380839042921        3.81680801727822        3.28522408537618     
   5.65633181229058        3.36056370782883        3.54752602952660     
   1.33834306265170        7.67451628193483        3.31107539845913     
   1.40675825615490        3.68283748171560        7.36210249568700     
   5.56238838965100        7.52623577893685        3.34259867291130     
   5.31007950769480        3.18742338457746        7.35206895356709     
   1.43132946221639        7.53642537526440        7.32990090412436     
   5.57915777952289        7.41698579074320        7.37957260661732     
   3.42801988084180        5.52516385850146        5.46702804996868     
   7.56101038587106        5.55410661330650        5.33531223000801     
   3.23715557561315        1.49873764343454        5.35154737287803     
   7.60927144496819        1.47148878701853        5.19768538402313     
   3.52719271640058        5.48400136201279        1.37352925277215     
   7.66426927681376        5.37385967496057        1.25994999132096     
   3.44284058267338        1.52548134096110        1.41571061922482     
   7.60839780371308        1.51282160932620        1.30617840670568     
   3.75107462086136        5.40188330715113        3.34728398379495     
   3.58044324214869        3.47300030052394        5.43170124669706     
   1.22517927674888        5.09522595439617        5.22662108589884     
   7.10175926486707        5.22999773353964        3.53071835856016     
   7.15759227027786        3.25063982781559        5.58739944693245     
   5.83292413912410        5.99802287096476        5.70692693150192     
   3.03520133442237        1.57318920418885        3.38989047904870     
   3.02963869724325        7.47639295268491        5.46560428501445     
   1.24615421038498        1.71570499424896        5.85771161728686     
   7.79367581392106        2.00515427976956        3.31353264056897     
   8.14478752358012        7.53083244523073        5.10344981274024     
   5.70721190420594        1.12830433487902        4.96841584849834     
   2.83953595900394        5.53317131486280        7.42186434513604     
   3.39829090194260        3.60885732122967        1.30007607022599     
   1.53111121305759        5.73789559726207        1.78246424683203     
   8.09647448882785        5.52308037852821        7.26442040804401     
   7.81827484778368        3.27199705234807        1.16592430370114     
   5.70684060555366        4.91183921347320       0.954890232407692     
   3.88908248168895        1.42316589860979        7.41333672816580     
   4.06011076903060        7.39154620293807        1.39168943902148     
   1.58414191016778        1.22503088304251       0.839758086261437     
   7.18289393812502        1.02052574483983        7.25684896742987     
   7.50114659653737        7.42809574950206        1.61185010685485     
   5.33620757537352        1.59423962586512        1.90106957077862     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.146826420489     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.779231696650025      -0.500644953852161       0.531055021405578     
 -0.103617768464853       0.848901697462393      -0.616305167185805     
  0.538376892819412      -0.722243956945050       0.464420853279760     
 -0.732277221280964      -0.481000815742900      -2.950016002234237E-002
 -8.460360939025526E-003  -1.50828678293339       3.078935630496867E-002
   1.48485306330486       0.872309188242850       0.468608344796238     
 -0.341819424488211      -0.517472291341510       0.429095073148831     
 -0.342574983310207       0.115967452982604        1.12059988121668     
 -3.551198813265857E-002  2.434594347141224E-002 -0.574847261132749     
   1.23441613971405       -1.27693456189862       0.179210278812408     
  0.819161309256535      -0.228997222263274       0.134937130858433     
 -0.930034240880013      -0.178666340428900        1.06832305846122     
   1.51747644331877        1.04204870182850      -0.578385409334864     
  -1.08598377498740      -0.213803264073590       9.826003810353291E-002
  0.456313442072031      -0.591756447890792      -0.932029989260632     
 -0.368501656884763       -1.81003712243454      -0.852281945231593     
  0.268143520937257       1.124847805125062E-002  0.948343010475171     
  0.507385450500007      -0.866203725888929       0.143680867135097     
   1.08554660189409      -0.388902243130142      -0.912550069094406     
  6.206661249341380E-002  0.225376010906053       -1.35635674610999     
 -0.588732896094057       0.182631443963669       0.522648585876953     
  -2.49628861381609      -0.371801661840510      -0.140070206087883     
 -0.661098908059165      -8.232085236479460E-002  0.479594598916800     
  0.527117987609880        1.36233405778130      -0.386921066715992     
  0.790183175634576       0.814909624036546       7.096585055377713E-002
  0.739127092784379       -1.27345272482167       0.186355229098914     
 -0.281651958129381        1.00743951243272      -0.760818247732991     
 -0.499425405879263       3.542383210682969E-002 -0.278218041477549     
   1.50508440498470      -3.990798283041953E-002  0.353748064645829     
  -1.01921861957758      -0.527284977856574      -0.296247328948055     
  -1.78235739288633      -0.149632515773383       0.672923752469656     
 -0.583811771972317       0.433927398315147       0.351532945360282     
  0.961640475577920        2.69835359710523      -0.949324997755209     
  0.536455295435930       0.880222831434327      -0.299945291363860     
 -0.376367345499392      -0.265112606342914       -1.26567684164103     
 -0.484555521458597      -0.804036450936206       0.178316032883401     
  0.115153098381379       0.352866481528077        1.58183923089700     
  0.190719238240594       0.725825227378629       0.157950266291974     
 -0.427121394159087       0.554684335650924       0.661157263032187     
  0.566100304457707       0.571658167661334      -0.580531978979751     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6374739365320       -6.61732744902115       -36.8071716730836     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.945686113678343E-002  -10.3048623815677       -1.55824908627112     
**************************************************
     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
--------------------------------------------------
  5.083964741463062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15349367596601      -4.628985541152196E-002 -0.168797441364248     
  4.935441431651556E-002   7.95809427821960       0.163233365243734     
 -4.193435363793355E-002 -4.567373364428266E-002   8.07150353804215     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.72676145926175        3.79854374176166        3.29282025145143     
   5.66523598858326        3.36928380179602        3.56041087440915     
   1.33373675716120        7.69034793258772        3.30571102393668     
   1.40267363985876        3.69748740459001        7.36042177637344     
   5.56193906741501        7.52795650005594        3.36063531786359     
   5.31947499424395        3.18320723981448        7.36132990707653     
   1.43044293219512        7.54621285740677        7.35615384615905     
   5.56766079496463        7.42919306858236        7.39755185891161     
   3.42960315876367        5.52129297514568        5.50076964631339     
   7.55163570861533        5.54503648767842        5.34997788790877     
   3.23364310034276        1.49226378047772        5.34692562216647     
   7.60585175307738        1.47657835734081        5.22654777739859     
   3.51845117208288        5.47878225162268        1.37785888915393     
   7.66023056461985        5.39792151365900        1.30277885278032     
   3.43958613063000        1.53828612619312        1.44304181397063     
   7.60577442012184        1.54019217847874        1.26895616510537     
   3.76264362251800        5.36614503163811        3.31326892455601     
   3.55396422478391        3.49725111141261        5.39352870910180     
   1.27060867337037        5.15139962233535        5.24789581379847     
   7.07352575256218        5.20732212749799        3.57227886452775     
   7.19748290714956        3.26038413661163        5.60739830957822     
   5.81729792621897        6.02908626428646        5.74809170409942     
   3.04842271818913        1.52010891744965        3.40637734972881     
   3.04272644804448        7.48682633837629        5.49672006220085     
   1.24998508333141        1.74852691442001        5.91127588544630     
   7.77153350868280        1.99175813245347        3.34351811023666     
   8.12842814853980        7.56804101579654        5.10667169906496     
   5.70308115538694        1.17125608620413        4.98803898582293     
   2.83598627830713        5.55567652521609        7.41436407207537     
   3.39242397588061        3.61015579212327        1.31448479421939     
   1.50686948778567        5.79943445961442        1.77261202814254     
   8.13562948022519        5.49660387006987        7.26626329116903     
   7.80389740870111        3.32109205146467        1.21706591216134     
   5.70755811947662        4.93108410227867       0.934439951120105     
   3.87122426105585        1.46444818789974        7.43233262812771     
   4.03092988903465        7.44610898306241        1.40313244090052     
   1.67716881621372        1.21001259737539       0.864260302602054     
   7.16176556902243        1.07364755748285        7.25820211515402     
   7.42861202280908        7.42231406301770        1.62590805133301     
   5.34262569880421        1.61573329627736        1.87361161358073     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.982357761852     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.718651708553839      -0.179775436826084       0.622810818945672     
 -0.234284201101501       0.500736006871151      -0.758360944023591     
  0.462746587625425      -0.729122156682300       0.536623063320300     
 -0.646649364425906      -0.529087150526344       3.092773934701455E-002
 -0.112773031738583       -1.06866545323464      -0.145798563317850     
   1.42241941865038       0.873320396642906       0.517960379663327     
 -0.257902933821502      -0.558646099870420       0.262844582144821     
 -0.476459170697838       0.358843157870423        1.46436131756770     
 -9.827138997841885E-002  0.241600408980013      -0.906710998836700     
   1.54955079442183       -1.02193145962077       0.543233433830539     
  0.846884018899390      -2.705693343087003E-002  0.452651509541650     
 -0.731749055355112       3.784673431018314E-002  0.909556933735415     
   1.48278470544143        1.43138169686958      -0.635541071245898     
  -1.17876695059959      -0.305733475937045      -0.306284825695664     
   1.32195896352053      -0.607746483934025       -1.18980955635762     
 -0.572112785402906       -1.83089857460248      -0.355765980887030     
  0.240049249316625       0.178960986043986        1.20861540091448     
  0.592110490622188      -0.992187660457394       0.242016055380463     
  0.514292003948723      -0.483114829614607       -1.31520336311797     
  0.200353827271086       0.496111324304837       -1.46005581370908     
 -0.694990466322007       0.363392658188951       0.544618689914839     
  -2.12957848550461      -0.651004324240266      -0.456551263448356     
 -0.760171211772943       0.121576074133850       0.640165999963235     
  0.532564527350497        1.14217906694414      -0.393308150266329     
  0.626932931368542       0.464186442234168      -0.193047018048797     
  0.975565632826016       -1.22584787774450      -4.567466438741345E-002
 -0.216719399183401       0.674618406803162      -0.620286402837700     
 -0.570765436940363      -0.139215464062798      -0.316281175837636     
   1.61899853167571      -0.128757872762284       0.777319160940631     
  -1.16129691140729      -0.531063104139537      -0.283441229781925     
  -1.55465222090051      -0.362084078262077       0.803433025653821     
 -0.885978777021926       0.744082229647614       0.375443715341541     
   1.16353692449174        2.45244106102026      -0.870099004957287     
  0.474723732936929       0.941777892374176      -0.267449863918673     
 -0.236145392686196      -0.340074153017260       -1.54311896742694     
 -0.334153832409591       -1.29609976536605       0.241586675896788     
  -1.22786233255981       0.289298159688519        1.39582217459744     
  0.303752017506594       0.530946724507803       0.365982440116423     
 -0.114206656728205       0.576073842851143       0.467280978515093     
  0.566890164232486       0.543114784142841      -0.310885616982475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.7016608919594       -11.6170350605665       -39.7799443154413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.14851608818379       -9.71054670353593       -2.82011554218635     
**************************************************
     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
--------------------------------------------------
  5.083964741463062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15577094146483      -4.487914226995417E-002 -0.164195608142729     
  4.937510609664610E-002   7.96246859613913       0.164570614669775     
 -4.200630583291905E-002 -4.575210197724489E-002   8.08535286075639     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.72805750046453        3.77990135820958        3.30000488267913     
   5.67284619625756        3.37804274487825        3.57010969759984     
   1.32971268320739        7.70474610657146        3.29854807150555     
   1.39812587894067        3.71066193038391        7.35849048595805     
   5.55992068684274        7.53011971605578        3.37463295411424     
   5.33179021559341        3.17990495649453        7.36998699598575     
   1.42853008426659        7.55598543523266        7.38107498955583     
   5.55597548776901        7.44340630230161        7.41537705471895     
   3.42952561342731        5.51856839835387        5.53014992311238     
   7.54816890566086        5.53349384891981        5.36793290192569     
   3.23348120408885        1.48577401493321        5.34459900313761     
   7.59663698936225        1.48253012753608        5.25685084823387     
   3.51758299859789        5.47786780173262        1.37837744502285     
   7.64702220488484        5.41953760908903        1.34305931581296     
   3.44066020100206        1.54793179196698        1.46300900166789     
   7.59878311711982        1.55985128584674        1.22833999251812     
   3.77808636719158        5.33563231567586        3.29267779717915     
   3.53819664901062        3.51762911757502        5.35553639793271     
   1.32161848191613        5.19916716988050        5.24664908506567     
   7.05027978684329        5.19230602697587        3.59254300461526     
   7.22315715034052        3.28404679070093        5.63017011996945     
   5.77525585533234        6.04495862849904        5.77746673899491     
   3.05240181842107        1.46706179439487        3.41442624494079     
   3.06169534790444        7.50262669941065        5.52203337674667     
   1.26966357039700        1.79261034972515        5.96146694098548     
   7.76277962470649        1.96306223606099        3.36625782961960     
   8.10396869376702        7.61361103622820        5.10275483283526     
   5.69004631393253        1.21363839546671        5.00209188099485     
   2.85981920253658        5.57508759507306        7.41710867594209     
   3.36353500468879        3.60291493979602        1.32314453323816     
   1.46519481441421        5.85651888437171        1.77205592412488     
  4.057773660274766E-004   5.53017032068980        7.43117760494210     
   7.80615534554284        3.39920855995663        1.25333309892289     
   5.70879563476814        4.96694185189110       0.904355829065905     
   3.84975288816228        1.50086352756762        7.43411033652484     
   3.99274695428493        7.47932778294671        1.41452126720245     
   1.75306315098247        1.19858868584198       0.905421966628521     
   7.13984853805225        1.13540728579019        7.25864023580280     
   7.35616728288763        7.43081503077209        1.64459302947208     
   5.35861579895906        1.64712332703111        1.84742790509011     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.050027437581     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.713448533927174      -3.389100418904286E-003  0.574042562627052     
 -0.326675728514318       0.176010515522580      -0.854904993282679     
  0.366397001223846      -0.659573195628357       0.599945018740933     
 -0.524042219881563      -0.554047736130451       0.226616490664579     
 -0.184115650134325      -0.711336766466653      -0.233918324427642     
   1.32532567676120       0.932585458351420       0.554688920596530     
 -8.731933874777054E-002 -0.479145947984640       0.150467753686703     
 -0.587621307000793       0.417526909802285        1.63879099307050     
 -5.102116399981982E-002  0.445997579645000       -1.16466294921621     
   1.35597206422500      -0.743094280673815       0.589170569999902     
  0.918060985761490       0.184805823845265       0.654122127934159     
 -0.443799434733009       0.440471615948072       0.649858477640623     
   1.28444464961453        1.46498446552811      -0.548551439328217     
  -1.26324635393258      -0.310269716807181      -0.573119548157491     
   2.33402609675981      -0.475798930318342       -1.22860423473948     
 -0.661852459249337       -1.15343483360190       0.131077460294135     
  0.190179916136926       0.333406200160712        1.25157090882878     
  0.655111443698286      -0.977142047429649       0.350627914426808     
 -8.120012107060239E-002 -0.475116734031924       -1.38265435359157     
  0.391306729742277       0.817581718503246       -1.22553773123259     
 -0.713202033827754       0.371039330159883       0.470347970329695     
  -1.47644654891441      -0.853035233227230      -0.699908569141070     
 -0.731613697963768       0.307804747892528       0.844912519221637     
  0.431706341111947       0.752094938126701      -0.303183731423898     
  0.168763862654512      -2.186201473158007E-002 -0.446168293350065     
   1.07593140480075       -1.02669143113042      -0.166821311954952     
 -0.127349037600304       0.224580466404447      -0.343015851882606     
 -0.514819882402838      -0.260946311744400      -0.286312175207717     
   1.51155142438639      -0.181251067897467       0.956432531302666     
  -1.17480680753935      -0.289660515587841      -0.273394486825651     
  -1.10757876018366      -0.502386479409699       0.750279369563258     
  -1.00330699695540        1.07172184318756       0.249985716009034     
   1.26086044447263        1.56949586271795      -0.718338813557879     
  0.337095677082433       0.933335676736214      -0.223780693070368     
 -9.144757457313939E-002 -0.436127578383478       -1.63954711370816     
 -7.479048800589622E-002  -1.50233562298072       0.249880917281443     
  -2.68070974443823       4.615086449900038E-002  0.887583065571746     
  0.376866246609034       0.248444995606077       0.509376247064587     
  0.164827324677385       0.392446527092898       0.216874829703823     
  0.449660994250014       0.451820469795103      -0.169568304153533     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.3146892550425       -18.5650278256483       -44.4444715621096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.56310643793628       -10.3283152882926       -2.54933445955650     
**************************************************
     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
--------------------------------------------------
  5.083964741463062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13043124409824      -2.753706113123214E-002 -0.131464216329121     
  4.949162313334844E-002   7.96611531692191       0.146446397615338     
 -4.248031840184917E-002 -4.626838330602609E-002   8.17659056434464     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.68904227742876        3.62677114511098        3.32823719075208     
   5.66762031308220        3.44837054159636        3.58640165016913     
   1.31228836968953        7.74274287811555        3.25928137759346     
   1.34068360030870        3.77705373776340        7.38896007876658     
   5.49413230201549        7.49036099229364        3.45314761267281     
   5.42782589907761        3.21381722941259        7.41594836113095     
   1.42364009937603        7.60291023145670        7.52717648265953     
   5.41367899030210        7.51405134437571        7.57354841368942     
   3.44846466069129        5.55834693219754        5.53278430336416     
   7.55220136341963        5.46269173037191        5.48322827666524     
   3.32389298617613        1.51088740819925        5.42130933562752     
   7.48524416928419        1.61002127981238        5.44882918536243     
   3.58286817293354        5.55217274572784        1.37202940852317     
   7.35000817469647        5.60584317969199        1.52654345297624     
   3.61864457279385        1.55081621347506        1.43377902376148     
   7.48708394341923        1.66213054706789        1.07971709537629     
   3.92017819087734        5.29133288985361        3.21467818533282     
   3.72524292537508        3.41108297820859        5.27680903369236     
   1.53719566771453        5.34363254957518        4.95170476363271     
   7.05432978881251        5.45993383923283        3.54706444613705     
   7.10160605505995        3.58609132856503        5.83464316486104     
   5.25178826703307        5.81093391819791        5.73375960599582     
   3.01367486521243        1.40807211043446        3.55216356092963     
   3.17719825279461        7.55094090649231        5.67097402151418     
   1.26240960676959        1.83525587120023        6.02788115240886     
   7.94236588097904        1.77243765601468        3.41585722833213     
   7.77065105194047        7.62112474720650        5.23561455136341     
   5.46044276138060        1.39656036351020        5.01637830462923     
   3.22031391674349        5.59630363263934        7.73625264534883     
   2.78078267187785        3.59935071416532        1.24717105897161     
   1.14401607987010        5.95752836566718        1.87574847476512     
   7.95915311285417        5.94553525286949        7.29457071262726     
  1.958972064912517E-002   3.77822541758857        1.32170661169110     
   5.62367485394671        5.43881189825762       0.651219607930332     
   3.75327191568554        1.48521557737972        7.23410944511828     
   3.82555856734333        7.44417588882104        1.50047505336893     
   1.25448686741202        1.09976387750244        1.22590196105943     
   6.96750177435153        1.42516769782301        7.32321485844373     
   6.92936887041143        7.47551335948112        1.64102098139444     
   5.47143022911062        2.04929860149357        1.55953934944864     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.730497334916     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.392425811260328       0.272175938793155      -0.934302589968259     
 -0.886825759497271       0.615808328840566       0.159243740103510     
 -0.104983709602578      -0.847716747882188        1.62004348170087     
  0.712451648926523       0.327718576553801        2.02788545881456     
 -0.449280413030914      -0.664156713079248       0.916996081664868     
  -1.65287711103528        2.16069346255802       0.211298717610691     
  0.792420436131351      -1.819776940698118E-002 -1.455090856856701E-002
 -0.624725813235104       -1.82977443698128      -0.199550774491016     
 -0.621450331403449       2.144319855391373E-002 -0.860396330423383     
 -0.326990315838861        2.57192157013604      -0.956873226389384     
  0.320708433109598      -0.344593048706680      -0.646759891132391     
  0.270492196566494       -1.51146604803510       -1.80069775614149     
 -0.442585879001024       -1.29630041246715       0.359216446645799     
   1.52992145069657      -0.730169915438707       -1.77495721336225     
  -2.42414678633310       0.235513274361884      -0.439482136196369     
  0.520093302853271       0.177455995971259        2.31598321184244     
  0.483541795010694      -2.855635054027455E-002  0.442427774453566     
 -0.118670262304221        1.24638663548377       0.538691942146306     
  8.326373816303492E-002 -0.391229416003770        1.36181774361419     
 -0.362604787146035      -0.771048797925144        1.10636961410073     
  0.816927886716502      -0.646607674081031      -0.814389305075216     
   1.15337325332269       0.344415807976541       0.192460623806189     
  0.208605214932252       0.566688537968637       -1.02298182901111     
 -0.364911008039631      -0.564372973953750       2.718086870434925E-002
  -1.21132882012093       0.164520830807688       0.153343572421126     
 -0.823262154135944       0.856885804652594       0.763747185575721     
 -3.876894359608438E-002  0.604815012213646       0.145698660668092     
   2.08445544843459       2.058400713933981E-003 -0.360057358797913     
  -1.58188277703015       6.745694635718923E-002  -2.03150588213591     
   1.28333097685545      -0.207663780690191      -0.175981793854088     
  0.165480639448893       0.323344783822874      -0.112593861333530     
  8.188641005520948E-002  -1.19065775304741      -0.607674167323668     
  -1.58155320455959       -1.03076818415158      -0.519707809473899     
  0.476117542998747       -1.27721127398873       0.443745158143077     
  0.387187607053268       9.322024005172555E-002   1.92058324600128     
  0.374245209183166        1.33361194169481       0.141365946433892     
 -1.977195398250419E-004  0.285591324840222       -1.28886244880128     
  0.408428060502931      -0.615549663116989       0.135134891122014     
  0.358319901340579        1.38927556233658      -0.239774046649677     
   1.50829777386201       0.270888056068929      -0.187396822517074     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.1426170384124       -40.8082516283793       -35.5181868582402     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.993446013805799       -16.7125842256311       -6.24377586889276     
**************************************************
     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
--------------------------------------------------
  5.083964741463062E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12302056778841      -2.551716045937966E-002 -0.129593405835666     
  4.951214639249748E-002   7.96421200502578       0.140141991360336     
 -4.253450575716665E-002 -4.632740266888755E-002   8.18702051955481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.67867803891263        3.60894536987388        3.32250747090492     
   5.65958725090313        3.45930657172228        3.58452568579394     
   1.30653505908457        7.74189916220343        3.26372243889899     
   1.33190365357235        3.78832280993071        7.39973227323716     
   5.48050414020757        7.47834292535002        3.46270474859652     
   5.43192524950963        3.23219713762050        7.41739996645555     
   1.42239507887622        7.60803253274725        7.54059992265264     
   5.39158120889380        7.51026577486477        7.58868095097713     
   3.45221682956371        5.57056880909585        5.50645632225549     
   7.54616132310373        5.48001420072228        5.47520012380721     
   3.34681138801331        1.52006890999974        5.41650823709501     
   7.47304366094601        1.61614520388064        5.44859369568437     
   3.59055502340135        5.54922430710494        1.38219198024520     
   7.31362406745409        5.63404268151704        1.52242912185049     
   3.61693409461506        1.54742849726974        1.41257792728317     
   7.47432589670327        1.67301811180706        1.09544498745171     
   3.95179027045346        5.31025676898304        3.19309918961103     
   3.75178915998577        3.39103281500017        5.30127216897026     
   1.58098737269208        5.34127895930354        4.97587605772312     
   7.04244728223950        5.48706441774689        3.54913561694390     
   7.08557219043590        3.60005507367833        5.82468426026252     
   5.20885385915834        5.77584897325932        5.72397981764460     
   3.02162534528474        1.45063793078896        3.56406818989478     
   3.15843863045950        7.53426093295546        5.69683141787470     
   1.23554626073595        1.81405019262862        6.01038844064640     
   7.94889568167031        1.80497490946346        3.42873208079778     
   7.71925002452296        7.58094596076104        5.29569189072462     
   5.46171699382747        1.40644708392457        5.00538066707305     
   3.20054441658263        5.58435897864411        7.69737032027376     
   2.73011774250751        3.63354856104029        1.21328375800516     
   1.14646540311389        5.95454303907899        1.87514586992345     
   7.94174963202410        6.00421690715700        7.29078064007979     
  4.567501891690481E-002   3.72574870421979        1.26432921379462     
   5.59489353308634        5.46739927029871       0.629482492418648     
   3.76791646680363        1.46533624652410        7.26289049603349     
   3.82276463995183        7.47846498862400        1.51287600345842     
   1.15268912499126        1.08987160332601        1.20906158614857     
   6.95206695898787        1.41789891149947        7.32728963227451     
   6.89209320578653        7.49335500315499        1.60216592431102     
   5.50996966764102        2.11123215984659        1.50100220428660     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.840382118608     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.401705883958143       0.476651255603144      -0.857743028702585     
 -0.812781363175972       0.493926376579089       0.249387914225293     
 -7.145338232225625E-002 -0.832452589548370        1.60099065224322     
  0.829422969571563       0.388137236240872        1.71558338512981     
 -0.422335285816742      -0.555627284979885       0.922030933009118     
  -1.71688252136261        2.01239630572636       0.161679889566419     
  0.733737773558403      -8.434697216000876E-002 -0.246637987890384     
 -0.440543130096010       -1.62589861948602      -0.457184046219081     
  -1.28626952209640      -0.289599640808822      -0.500039971796922     
 -0.311663633031182        2.63535005707202      -0.575444469393348     
  0.216300389584305      -0.655289969364630       7.137832590697650E-002
  0.189005651728295       -1.54898153394975       -1.41884472491226     
 -0.849583041086150      -0.934785399117866      -0.940782660352115     
   1.87625905194562      -0.997555901419838       -1.91172328725964     
  -1.83468105673998       0.587807225405691      -0.406001697082461     
  6.792202469177726E-002  0.220250059108234        1.87986315952154     
  0.458559677281280      -0.155902215532678       0.742715660609099     
 -0.180596878152571        1.33513997006548       0.355613565290525     
 -0.404522801441337      -0.563154049224089       0.881208861803001     
 -0.321440808552660      -0.821761849961794       0.788986462033979     
  0.946530777545819      -0.348324983400792      -0.846095733575119     
   2.06053355523402       0.536941510318210       0.217815623955045     
  3.021065124803267E-002  0.319707275831419       -1.28570017180141     
 -0.189973273445164       0.134572637596413      -0.309943274647782     
 -0.754856313389329       0.274242154275328       0.227219829094978     
 -0.850199316478893       0.606050258666907       0.587886821899912     
  8.588715352586389E-002  0.610014264434202      -0.458537878538001     
   1.85038323726235      -0.115161765974832      -0.441822605394006     
  -1.36718643548010       0.112808862250324      -0.924212073474277     
   1.48880085418285      -0.341751334186360       0.184603831777415     
 -0.178161052534610       0.432394090718135       1.059255780529015E-002
 -7.972732926444370E-002  -1.66024719812931      -0.388298553762557     
  -1.91374642633243      -0.673720748460362      -0.237342243493041     
  0.666476573496263       -1.37591643469840       0.642628463361244     
  0.165634152591422       0.218734729418184        1.40504162115085     
  0.174857263679210       0.589260114519493       0.148089165591021     
  0.404685349885223       0.237055433355119      -0.980467755770904     
  0.469783137537155      -0.419749122714034       0.252613921434737     
  0.371190083408374        1.51572718701680       4.330977549326984E-002
   1.32603714356711       0.262810569941179       9.019982215563496E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.4073438039075       -39.9543719942447       -38.3830227247776     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.827492133618723       -16.1481984994710       -6.15354074459481     
**************************************************
     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
--------------------------------------------------
  5.214314577802536E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11516806328532      -2.516458599233146E-002 -0.128604081087120     
  4.953359968028839E-002   7.96153792625409       0.132715083320804     
 -4.258775252783192E-002 -4.638539757305402E-002   8.19726943149702     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.66722651220680        3.59096829040383        3.31549241230580     
   5.64931676171312        3.46967382241086        3.58223249778875     
   1.29913479662519        7.73885724675121        3.26931962022535     
   1.32349723695103        3.79867614529139        7.41219454941338     
   5.46542001264550        7.46394303411250        3.47031329231664     
   5.43355789106264        3.25285522459611        7.41717249018947     
   1.42035079592640        7.61192135519652        7.55213978023064     
   5.37094347930547        7.50226198871914        7.60000444435127     
   3.44993317189034        5.57812089278913        5.47758906864662     
   7.53936763645264        5.50593650232145        5.46078106931832     
   3.37202393687999        1.52666040018220        5.41069379716143     
   7.46120508851503        1.61507571192262        5.44115104133568     
   3.59544078980528        5.54016047537504        1.38845555564421     
   7.28376842822666        5.65695029876507        1.51103621077729     
   3.60500301229433        1.54561919670284        1.38975829957107     
   7.46244825047441        1.68109277609484        1.11900591852085     
   3.98997164435805        5.32668837530955        3.18433803726290     
   3.77107184121332        3.39042418691722        5.33022877431327     
   1.62538242196370        5.32627730898977        5.01166031013275     
   7.02299000277249        5.50505794056254        3.55465541351837     
   7.07889111054577        3.60818517751049        5.80073763345893     
   5.19458124868772        5.74557114132302        5.71404601747720     
   3.03154650747159        1.49561227629822        3.55796492799157     
   3.13420470029485        7.51899775787853        5.71027661245564     
   1.20781201491603        1.79716799962517        5.99332126515915     
   7.94776717452212        1.84295448298816        3.44955390897574     
   7.66380296134318        7.53987861275412        5.34406899053390     
   5.47955150426715        1.41228526873043        4.98349536677769     
   3.16407099414263        5.56578750802074        7.64522975144038     
   2.70093073972521        3.66486922393342        1.18173439763103     
   1.14891801686500        5.95914587744581        1.87449492985214     
   7.92389905602315        6.03581764671630        7.28069865357631     
  4.489913139654272E-002   3.66122983313167        1.20243437246230     
   5.57371724852679        5.47551270964591       0.618247933298616     
   3.78388730734096        1.44759739671066        7.31498345231822     
   3.82200246769254        7.51538136416858        1.52305254452489     
   1.05823760508887        1.07980444770718        1.17272900616374     
   6.94182286606208        1.40124523334486        7.33375661423732     
   6.86251476767555        7.52375520771016        1.56300424949088     
   5.56074072883811        2.17462426233369        1.44868336868283     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.024471894947     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.421412071538972       0.628553924482157      -0.707339787114906     
 -0.715180554285768       0.327339223828925       0.355647332363101     
 -9.979597327140455E-003 -0.660112884468059        1.40282719382662     
  0.821218751909532       0.331241218412410        1.24068766742765     
 -0.357747534051125      -0.398876122550743       0.911631973385102     
  -1.57140390813388        1.75571148975686       7.075870524210584E-002
  0.618914606240197      -9.921090489397734E-002 -0.455970420036963     
 -0.212755898812775       -1.35878942597015      -0.684040013003934     
  -1.21184887617715      -0.503674924921088      -7.526675031211161E-002
 -0.363726162497375        2.33518958316365      -0.186358170637492     
  3.833301868007020E-002 -0.784943048202539       0.696284269894357     
  6.961199376218576E-002  -1.46391182118011      -0.917627871840387     
  -1.10792212274993      -0.547219296373584       -1.79722865229264     
   2.04079430286290       -1.00627583108502       -1.86650004994670     
  -1.16900207569806        1.02218750050216      -0.405456322763957     
 -0.691514666777453       0.372703983174608        1.20391970425584     
  0.275377140842226      -0.199003572001096       0.742958255528253     
 -0.207388659171248        1.19176111182752       0.205416505942419     
  -1.10209301322746      -0.659238592631434       0.295088485124276     
 -0.156324508181501      -0.780060551050528       0.339141188920010     
  0.964946115066650      -0.370830723380164      -0.805625557863606     
   2.37412055857118       0.679939285828596       0.251470815609879     
 -0.112513515618445       0.126188373358137       -1.40800385451016     
 -2.762243506368036E-003  0.647073543931974      -0.612423495566788     
 -0.517136017075227       0.331999698943016       0.324870989855291     
 -0.756200331620636       0.323016928996634       0.387947866207921     
  0.232744790584286        1.01960860616512      -0.959966411599267     
   1.70306749741605      -0.169817851393899      -0.466035409414339     
  -1.05886110933740       0.178906858641532       0.112627591849339     
   1.66223503703270      -0.475010772689210       0.599506585007530     
 -0.384223412975163       0.437680061902522       0.113068679137035     
 -0.129450645046551       -1.96066971985539      -9.099007930967165E-002
  -1.94843530757624      -0.242648070872468       0.110422306157880     
  0.665608988699032       -1.34196969105898       0.750148827853462     
 -4.318114178275485E-002  0.316528699357300       0.736904179004729     
  2.694930009015388E-002 -0.199547455600424       0.155477614508918     
   1.43068843405469      -8.450361542541877E-002 -0.449364750349249     
  0.438496927138131      -0.202398456781499       6.674027070414265E-002
  0.336612248674163        1.31345278085729       0.340169963948814     
  0.562813244580391       0.165378517071002       0.460535741663657     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2704646705998       -40.7132104140322       -43.1614324927558     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.52943922330857       -15.6200936986604       -6.45152207177485     
**************************************************
     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
--------------------------------------------------
  5.214314577802536E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10737220043228      -2.470239789803351E-002 -0.128479273688421     
  4.956548583157095E-002   7.95894348248727       0.123363524272998     
 -4.263829978385743E-002 -4.644045224084439E-002   8.20699874220430     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.65555394844802        3.57501859317970        3.30713594688955     
   5.63708359767098        3.47969262200604        3.57996579164510     
   1.29183724959345        7.73503510145967        3.27354767373960     
   1.31496619780826        3.80960790617400        7.42513359260195     
   5.44911442910400        7.44912543349561        3.47614043132233     
   5.43322271428193        3.27701988300981        7.41582853887629     
   1.41809789552861        7.61667964744089        7.55975339482281     
   5.35169619356310        7.49318902984223        7.60708598362186     
   3.44196896284685        5.58230680782182        5.44759621702948     
   7.53031861961352        5.53878335191972        5.44286916079879     
   3.39677131081374        1.53220780411326        5.40679563133375     
   7.45066522311993        1.60791769058222        5.42767762981010     
   3.59719401327833        5.52904265060608        1.38559602799275     
   7.26221376276128        5.67627059171169        1.49028787938162     
   3.58641250856351        1.54715750340229        1.36451039407266     
   7.44762020796881        1.68951831554676        1.14628217410003     
   4.03149191363190        5.34342189985237        3.18648632851878     
   3.78226694760203        3.40454420775442        5.36252512546055     
   1.65300752483715        5.29629881378262        5.05104960172342     
   6.99881016129732        5.51116542681604        3.56047040844733     
   7.08606021046010        3.61314006630221        5.76447224550765     
   5.21131525176922        5.72361744739494        5.70178458001688     
   3.04151149246528        1.54177754813809        3.53513502259310     
   3.10884811152852        7.51147226376932        5.70655250497711     
   1.18310594938693        1.78573952344562        5.98049989009987     
   7.93878862525366        1.88654167971493        3.47749437410846     
   7.60836042311718        7.50341919603856        5.37489287208751     
   5.51251768817136        1.41778947823624        4.95518744185595     
   3.11188535173802        5.55103583940251        7.59294137815891     
   2.69963765930597        3.68923680822964        1.15920830848321     
   1.14805350759063        5.97295130470409        1.87120322918382     
   7.90179476664885        6.04323167088327        7.26725996769405     
  1.981569965470642E-002   3.59545287877387        1.13778455151932     
   5.55904241451605        5.46651073802332       0.613823998330904     
   3.79473747807387        1.43446015873799        7.37405308801088     
   3.81836227365492        7.54775554789782        1.52654313738608     
  0.989305327106113        1.06656712975356        1.12439574263287     
   6.93390818778328        1.38018710836524        7.34064324038554     
   6.83985638105597        7.57247911076663        1.52916532232577     
   5.61867778070966        2.23691073901687        1.40255960328305     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.182205506448     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.498442478931801       0.720794111827984      -0.510527566232951     
 -0.502202908128376       0.213284737310718       0.434425158143722     
 -3.998598180411272E-003 -0.407795954067945        1.14990281380682     
  0.660700512147886       0.208903075662001       0.698253430063651     
 -0.216456083222510      -0.266681955821624       0.859273748941125     
  -1.15530170804361        1.46272798513712      -7.618062247709212E-002
  0.350727830286547      -0.143398744627222      -0.616955548447096     
  0.111666487522760       -1.10185098441196      -0.829648166275138     
 -0.355272646493802      -0.593966833697222       0.340490647705620     
 -0.461629595935980        1.70529083360789       0.180447134472008     
 -0.133842816500126      -0.696526385032933       0.962869791768803     
 -1.107726556609656E-002  -1.16725403049724      -0.343656426015563     
  -1.19873601333151      -0.232427145840182       -1.99798720296275     
   2.05822398656995      -0.804546679540519       -1.66401193992906     
 -0.662452556618481        1.38517077307866      -0.371038912565130     
  -1.26393054522528       0.368587127927235       0.526699565259212     
 -7.241337925712929E-002 -0.178001432348590       0.475682241390868     
 -0.224600118262803       0.778878406420950       8.705879351519641E-002
  -1.63021641516596      -0.657976082092754      -0.241321203351378     
  4.898393373475727E-002 -0.650026195181601      -0.276443028310193     
  0.831127454238992      -0.410489621994500      -0.615413357269449     
   1.73437142697931       0.754356977131412       0.265368336901281     
 -0.161084607389561      -1.908467347695215E-002  -1.20831085473221     
  0.188694660949465       0.992779726340786      -0.859963490699173     
 -0.170881486131717       0.291442286607046       0.374530071686005     
 -0.551606057452511       3.698351804613143E-002  1.256234815522940E-002
  0.402902861727948        1.45649117926161       -1.37098751295915     
   1.19915027376071      -0.214985693815863      -0.417475142766628     
 -0.676237507450553       0.277186949869389       0.831235653208535     
   1.67063827386161      -0.538789112557076       0.918302519138479     
 -0.518829256991633       0.321778892324264       0.164320599860844     
 -3.063164063299747E-002  -2.02438851565504       0.293902568021995     
  -1.66172410575190       0.293652218252407       0.436432309183086     
  0.572382684778298       -1.15052003692694       0.773872832596028     
 -0.200172317890104       0.379648877768697       7.406577587815784E-002
 -5.863706049824870E-002 -0.893962860090973       0.165266751184100     
   2.51187986854490      -0.431164777813768       9.983884837276576E-002
  0.306585473182659      -3.021912622798504E-003 -0.209056933682636     
  0.268957574615559       0.809402395733264       0.601237669448344     
 -0.474560753646830       0.121810842023649       0.859499791901769     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.15974519804858       -39.1589411645573       -46.9583475525875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.03156570210917       -14.2688383423904       -7.19098700870932     
**************************************************
     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
--------------------------------------------------
  5.214314577802536E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10157049073509      -2.725747415949420E-002 -0.127286145220774     
  4.959673687793161E-002   7.95501413094847       0.112503148986339     
 -4.268633886323608E-002 -4.649277507227390E-002   8.21624528031782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.64308243329732        3.55885115015300        3.29812589119066     
   5.62589897688700        3.48799920642955        3.57932657284853     
   1.28411893267946        7.73004375243213        3.27732542830904     
   1.30721944859815        3.82095484769070        7.43894996727839     
   5.43376852554147        7.42958345320460        3.48258524753639     
   5.43304712742989        3.30154069219829        7.41526865743373     
   1.41688398783630        7.62039188716214        7.56451896791173     
   5.33491735660944        7.48009023281638        7.61250615807738     
   3.43334624676501        5.58061154488611        5.41711487780734     
   7.51954820887729        5.57446902902035        5.42746358651992     
   3.42143549651003        1.53153169701001        5.40646377356656     
   7.44199638758575        1.59314661843418        5.41241549557141     
   3.59444259092777        5.51274210649432        1.37271057979582     
   7.25005450023798        5.68860331588703        1.46166806006152     
   3.56377817544566        1.55360959063897        1.33648339887681     
   7.42920824149634        1.69588380846863        1.17749942515511     
   4.07168771597212        5.35990023178962        3.19933820716489     
   3.78803607938932        3.42842418914006        5.39436825357944     
   1.66150375256594        5.25726552509274        5.08757209246154     
   6.97010689151264        5.50437079601899        3.55743702611908     
   7.10560292065590        3.61420794703296        5.71799866825216     
   5.25233367576349        5.71039253581112        5.69185067700960     
   3.05115725885581        1.58738714291119        3.49835708283693     
   3.09032877688833        7.51345619728017        5.68796950151358     
   1.16416018290816        1.77836931926284        5.97247025548946     
   7.92132192288774        1.92560850948367        3.51005961472208     
   7.56003710764817        7.47317241815145        5.38315076900009     
   5.55739180890855        1.41346455851757        4.92211422998439     
   3.05601714704614        5.53869305345966        7.54940899880426     
   2.72140855838948        3.70495496987282        1.14778011940050     
   1.14480984489229        5.99131504706438        1.87010684094349     
   7.88469371958973        6.01782179033329        7.25617849336724     
   8.07220331967770        3.50559574445226       0.950870231375984     
   5.54801314271025        5.43855659120650       0.620574881813091     
   3.79645060697902        1.42377160058386        7.43735576100655     
   3.81314017677997        7.56486724216913        1.52833365280682     
  0.961765454356211        1.04543289673705        1.07940946508094     
   6.92794902465954        1.35445240935763        7.34044692467872     
   6.82644636888921        7.62676351911336        1.50886796569399     
   5.66623488787806        2.29805120340492        1.36759918408185     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.307003482376     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.574133841840555       0.799879994890758      -0.272991540075659     
 -0.282252449298482       0.170460413926958       0.446982313132344     
  1.990103198287681E-002 -0.170460453711230       0.887379073896068     
  0.433874203284060       3.913969001826643E-002  0.198496322258240     
 -8.020440130185633E-002 -0.176612320205932       0.711861284988630     
 -0.639587751685446        1.18694581445348      -0.237442328073791     
  6.776552295396325E-002 -0.210780154189391      -0.731736815556390     
  0.407596932138895      -0.900512694847686      -0.847299873723204     
  0.620182819395716      -0.620331326698118       0.658202562276146     
 -0.550542125983977       0.746495250302680       0.359332928620542     
 -0.300432730201423      -0.370012138164339       0.888389083282835     
  4.756498977203907E-002 -0.746168262645911       0.245274911400676     
  -1.15776973432574       8.265329243980794E-002  -1.68172132442499     
   2.00101364797364      -0.580463329715043       -1.35145257651922     
 -0.397500126858392        1.49514403713802      -0.219331785515548     
  -1.05656648353806      -9.014398302743280E-002 -7.514742282040815E-002
 -0.527858996264112      -0.177873899556998       3.890325173880311E-002
 -0.206300005131989       0.113290889711889       2.680555190299311E-003
  -1.80206526583779      -0.560021552083381      -0.630899995647329     
  0.303099164690728      -0.453304686565507      -0.775270865150234     
  0.583088304005095      -0.481960128519332      -0.307867328868210     
  0.610408951743794       0.774982908371704       0.298513838760694     
 -0.127537223340102      -0.139084093273113      -0.703100815227784     
  0.351337291381024        1.17006598283093       -1.00619970312262     
  0.237347948251066       0.189800067761651       0.373133145134201     
 -0.280208691179331      -0.205735309943994      -0.477661610580564     
  0.588289950928000        1.93013481431378       -1.60638086856876     
  0.317318247901486      -0.208236243345024      -0.283224335817904     
 -0.281449177098074       0.423517056790960        1.30195158154641     
   1.46585965778020      -0.566692813938910        1.07435579749084     
 -0.624047106487144       9.436331675387488E-002  0.126667512178558     
  0.126863364160972       -1.82341559751650       0.663970293975023     
  -1.07929940967758       0.938687946934877       0.630445224836396     
  0.498661654204370      -0.814358437189586       0.665444493508538     
 -0.251986590888098       0.393014997162612      -0.620838683609968     
 -8.608943857380186E-002  -1.34921999867464       0.135530419477919     
   2.75703329008231      -0.389736915707540       0.616793848975751     
  0.123995819401187       0.130741110674864      -0.435224251173612     
  0.161773661124173       0.255589883789250       0.749708236126432     
  -1.39017264581504       9.243804907907276E-002   1.16028129197521     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.979305864011328       -35.3767237796779       -49.8775278979569     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.96325274863549       -12.5696601493613       -8.64267877195542     
**************************************************
     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
--------------------------------------------------
  5.214314577802536E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09733921813539      -3.135846053245617E-002 -0.125923960247545     
  4.963428315268508E-002   7.95043934985136       9.963366034316035E-002
 -4.272534723043184E-002 -4.653526190272646E-002   8.22375359144055     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.63002633337455        3.54435028125957        3.28685663411893     
   5.61478133898850        3.49639147899001        3.57804886373067     
   1.27569405672382        7.72395110389503        3.28017829859862     
   1.30179919197518        3.83085817619927        7.45023078142628     
   5.42018687233786        7.40757911606916        3.48840704013269     
   5.43080344974680        3.32566766548239        7.41279896226188     
   1.41588343996606        7.62297252027139        7.56391246530867     
   5.31989758647319        7.46533641569715        7.61347997520363     
   3.42714235244127        5.57202193455720        5.38739491953769     
   7.50608228115719        5.61149305541452        5.41372671392140     
   3.44536960581516        1.52736804016010        5.40738704477516     
   7.43491154673903        1.57346125605355        5.39611558377306     
   3.58567350050480        5.49421272796859        1.35155390961820     
   7.24733010767956        5.69469293467344        1.42597473948899     
   3.54259729878380        1.56470265620908        1.30537358345053     
   7.40791869384504        1.70117890353049        1.20950139245843     
   4.11071032610281        5.37553711289370        3.21030489667113     
   3.79080895313027        3.45212726981442        5.42040954734630     
   1.64526724228331        5.21093343598046        5.11276859768848     
   6.94369252617947        5.49063240838810        3.53710045594379     
   7.13644012557853        3.61504309379663        5.66605908470523     
   5.30280970485141        5.70866320726759        5.68287282549489     
   3.05609825677400        1.62695227708999        3.45011440720583     
   3.08184130873508        7.53314479963398        5.65325765873704     
   1.15483311791790        1.77079142626122        5.96724580514379     
   7.90327541238794        1.95821018497006        3.53860348299472     
   7.51916014904480        7.45905819161159        5.36152841710324     
   5.60254219596864        1.40577948203659        4.88040982423208     
   2.99682851014391        5.53384767838487        7.52125778983332     
   2.75990969924915        3.70304812791345        1.15174063457961     
   1.13305756292882        6.01431334716395        1.86576360512567     
   7.87014607198701        5.96805864503987        7.25161883973916     
   8.00692680322807        3.44881955414177       0.900029378953505     
   5.54029634124725        5.39263683277056       0.633447297950385     
   3.79251049880364        1.41608048781540        7.49327420192975     
   3.80806971092221        7.56848191302450        1.52620898923170     
  0.978225611160574        1.02263863100588        1.04857400393033     
   6.91840521768944        1.32795905681518        7.32870502071278     
   6.81474505820070        7.68865694475891        1.50407575305051     
   5.68511284219548        2.35832687279861        1.35549182079759     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.414327783736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.687789306846025       0.792762215400616      -5.323406415257011E-004
 -5.460081253639172E-002  0.100274767546396       0.385876169303403     
  4.975861222722452E-002  0.100884674265377       0.663214066202348     
  0.112890930879427      -0.230470740767663      -0.208232784018796     
  6.451535998122225E-002 -2.320618652779154E-002  0.474411445672283     
 -7.762920860294027E-002  0.887520060425256      -0.333482742246814     
 -0.190178922107031      -0.217521113830696      -0.795550477518336     
  0.666382094288148      -0.704426214521237      -0.718420753388739     
   1.01714599755379      -0.580081711297888       0.853786178842332     
 -0.557343674721990      -0.399230915151577       0.320330755445740     
 -0.523497867375069       2.739251818479340E-002  0.616521690882005     
  0.247284995458749      -0.258805669952900       0.753665555764353     
  -1.00156384523162       0.428605180037756       -1.16323631538751     
   1.86203823663996      -0.410418876715390      -0.992452408342138     
 -0.308682716728090        1.33458521783843       0.119306805421382     
 -0.419197546796023      -0.831450467305208      -0.533161689324204     
  -1.06892436557440      -0.209140147479274      -0.288581313240121     
 -0.161705133286645      -0.415218762010672      -3.326924433019733E-002
  -1.34205903910487      -0.289302175878286      -0.808346055297757     
  0.575698976167830      -0.209804469821775      -0.992536229562226     
  0.265409133227958      -0.484359522583107       6.460950666902862E-002
 -0.553172306289770       0.735455280202469       0.370391874176689     
 -5.093803923691533E-002 -0.245588897902725      -0.162889724923396     
  0.468315666154762       0.915317988825961       -1.04503355188461     
  0.557657347859948       8.250629031184087E-002  0.382233512868333     
  1.742290160413957E-002 -0.393996565628249      -0.993624392085185     
  0.799855120849091        2.20292974348932       -1.60859843789203     
 -0.648766598728373      -0.166255750387741      -0.108111571907480     
  0.128633110139135       0.570557809252455        1.47745666660135     
   1.14739205721140      -0.495052733424805       0.968852023408331     
 -0.620762136269859      -0.211696882778109       1.023575297775824E-002
  0.256800789945549       -1.37484567793039       0.874612708748877     
 -0.339975187991298        1.63821723668054       0.630360985605668     
  0.411598588875284      -0.353047556730012       0.461843524688833     
 -0.204911524369008       0.357151841761077       -1.21070019020440     
 -9.020432775632069E-002  -1.53563611688384       3.979371959319297E-002
   2.11322969810809       3.262020026142615E-002   1.07576830986219     
 -6.831857191237711E-002  0.173081601549774      -0.537919990482930     
  6.270666442659134E-002 -0.305492597031727       0.756760150197439     
  -1.83489212990838      -5.048250446079008E-002   1.21891177744131     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.16273972305412       -30.5665356251894       -52.7493157139393     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.47532825543772       -10.4970306284545       -9.46538056962878     
**************************************************
     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
--------------------------------------------------
  5.214314577802536E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09297162478304      -3.647481047326209E-002 -0.126486008782914     
  4.967336196097348E-002   7.94535157565946       8.584002277341256E-002
 -4.276361800006576E-002 -4.657694536238492E-002   8.23111993015036     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.61601172503807        3.52992499519063        3.27429868597953     
   5.60422631173488        3.50408825795606        3.57374123150875     
   1.26673769681186        7.71801993007375        3.28216169488501     
   1.29878558282001        3.84056160492610        7.46079729702296     
   5.40764135054231        7.38491413422738        3.49269622052817     
   5.42780251091693        3.34949463935221        7.40822534817106     
   1.41585088792809        7.62515077894674        7.55939138963595     
   5.30689752732673        7.44814338784475        7.61032240647271     
   3.42384380723032        5.56119987623854        5.35972102582575     
   7.48970734511084        5.64442204195175        5.40006787437608     
   3.46597268383120        1.52214225933934        5.41010585236197     
   7.43013303612427        1.55162530586843        5.38089951541970     
   3.57061792824937        5.47642083060521        1.32391541127706     
   7.25309821686457        5.69650601974712        1.38184513958447     
   3.52169420820244        1.58271170333581        1.27256056467990     
   7.38371382981929        1.70390295456817        1.23837518427656     
   4.13661660698763        5.38620341509096        3.21826580032194     
   3.79088214149263        3.47056618524466        5.44312492192777     
   1.60915018029753        5.16279564745877        5.12887030064712     
   6.92188679127043        5.47660047261852        3.49939158487062     
   7.17231775492648        3.62071291421695        5.60939383528240     
   5.34686375373572        5.71639472352102        5.68068667508674     
   3.06144011243400        1.66207878064624        3.39680274029182     
   3.08281343018818        7.56477824630399        5.59951140695423     
   1.15979287920022        1.76431634058025        5.97006094540863     
   7.88743093315217        1.98095784061179        3.55139107703542     
   7.48952734632218        7.46731670820768        5.31033709691993     
   5.63601805825466        1.39530929770457        4.83648156358256     
   2.93751348747230        5.53775348541916        7.51028856670835     
   2.81488734930596        3.68149979030229        1.16796548121154     
   1.12019960066853        6.03526613977163        1.85696931811974     
   7.85517518981843        5.89919141653476        7.25666075251269     
   7.94102442899100        3.40886711822640       0.855951760587302     
   5.53252745479761        5.33800922567560       0.648670761025692     
   3.78745921483928        1.41056658691623        7.53528716926875     
   3.80291374140316        7.55769126584464        1.51874364106171     
   1.02919624484358        1.00536001458834        1.04217788069530     
   6.90611667010481        1.30243458303043        7.30183771613910     
   6.80343915735183        7.75735955784855        1.50724941477396     
   5.66695143691565        2.41613890109169        1.35879476353328     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.476882951923     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.799106828829926       0.798685567692513       0.232740385839724     
  0.107807081358424       1.371355552760893E-002  0.231408629495957     
  8.819244906087431E-002  0.305148335641669       0.439006181664268     
 -0.233476544496415      -0.553928962142213      -0.486298379980789     
  0.192061606952551       0.168972459073242       0.126593906872775     
  0.419746095044584       0.622049893771148      -0.285106475480401     
 -0.394538913924970      -0.166978355467803      -0.736120849185675     
  0.847078507995978      -0.521947898423288      -0.461437407987297     
  0.822038126524089      -0.580577107314715       0.930332364755156     
 -0.449226548166791       -1.37821820205586       0.146092570785609     
 -0.708559412123565       0.458419854242031       0.295374051900219     
  0.464552703523765       0.225142526120128        1.04298946459929     
 -0.787191553810609       0.740926240911116      -0.600067482816505     
   1.62945713528256      -0.386489338963799      -0.623771314596148     
 -0.269482751873802       0.915025343645952       0.586005496278248     
 -2.649169221539130E-002  -1.25899686354850      -0.786026102863576     
  -1.56361345467388      -0.255991045026892      -0.444891229857627     
 -0.110563798991792      -0.731734909761945      -3.185908225835457E-002
 -0.494042769938561       9.217390626235421E-002 -0.838199760212437     
  0.825348068267983       5.826693774237428E-002 -0.870723025918718     
 -4.592198839526283E-002 -0.491660590665022       0.430243956441684     
  -1.43145253318409       0.665686713235398       0.447280775110012     
  2.911313069970938E-002 -0.354227165737324       0.220881349084983     
  0.495701441265693       0.383001010158281      -0.934665574729959     
  0.672931750630242      -2.931545081083725E-002  0.348609833769432     
  0.278371397810709      -0.547141662346434       -1.31559140338634     
   1.02747704380351        2.07370333944711       -1.38734083674588     
  -1.41005630196979      -6.258551067270487E-002  8.805333097257406E-002
  0.522546735561172       0.708321335041130        1.43796425282799     
  0.755639993978319      -0.327560630038230       0.636080715989000     
 -0.437388791800099      -0.477704313041206      -0.114537990140658     
  0.313996338486606      -0.724999499223265       0.813449743046652     
  0.340600139945491        2.13706072082716       0.489763273384939     
  0.242236564773349       0.131168316984326       0.178373331653421     
 -0.137887434601108       0.260848375670161       -1.60156265954277     
 -8.594097302196035E-002  -1.36290330622414      -0.124473391897533     
   1.23166085235249       0.479431745878144        1.29485549388105     
 -0.175475256548954       0.156726869522370      -0.523547149524975     
 -2.958696918216069E-002 -0.823261694707129       0.674712186479084     
  -1.70051217656801      -0.381125620773417        1.06964994699118     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.34318670237766       -25.2130117399096       -56.0826051502079     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.57788928785651       -8.21129617656149       -8.75807966837638     
**************************************************
     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
--------------------------------------------------
  5.354369214384719E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08824502054960      -4.259821561312111E-002 -0.128591401426741     
  4.970063428568889E-002   7.93941246576288       7.329386530624683E-002
 -4.279872053218474E-002 -4.661517806573282E-002   8.23787644808095     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.60004796617894        3.51574153872243        3.26148132748097     
   5.59522942287343        3.51126071864915        3.56764940248044     
   1.25923891415611        7.71103338865958        3.28580065918260     
   1.29596449842735        3.84810965719269        7.46994350837059     
   5.39542813964769        7.36299789625372        3.49720545227182     
   5.42522620462824        3.37181181776916        7.40238091779186     
   1.41678503793880        7.62706110588272        7.55409168606196     
   5.29666091062345        7.42862562364162        7.60484114130672     
   3.42238675097045        5.54691098492418        5.33652935811715     
   7.47042213274976        5.66940063199660        5.38698878574205     
   3.48567873261778        1.51879416665734        5.41235879367200     
   7.42794735338242        1.52937764605411        5.36877664888869     
   3.55270061836662        5.46258243267404        1.29381479264431     
   7.26622122556216        5.69590472885494        1.33240598878517     
   3.49759471860735        1.60419065113202        1.24193892361704     
   7.36007073346059        1.70136573481012        1.26119796527696     
   4.13818600400768        5.39213256904671        3.22676768348046     
   3.78788331046715        3.48323869699793        5.46243640656339     
   1.56056038726313        5.12235125660705        5.13308829488661     
   6.91064792590530        5.46596888197464        3.44980030377655     
   7.21342798916538        3.62772914310032        5.55532193867935     
   5.37551501874030        5.73638539567809        5.68791689445440     
   3.06391586637761        1.69343965749824        3.33619859484130     
   3.09361035021168        7.59597430626795        5.53159218927914     
   1.17818138770084        1.75092983719564        5.97880220086877     
   7.87977209835491        1.99234145141371        3.54373330605031     
   7.47707824725246        7.49650121009002        5.23572731525239     
   5.64679365410133        1.38440548294642        4.79214172102742     
   2.89132304225022        5.55179866795798        7.51851483203690     
   2.87674825981498        3.64428970025783        1.18911685540347     
   1.10270147244791        6.04747808471684        1.84431387862772     
   7.84295444435578        5.82253765329972        7.27462706399700     
   7.88102173341254        3.39699787107690       0.823351578395033     
   5.52372814051661        5.28491768661698       0.664618914031060     
   3.78077848113188        1.40593280437693        7.56560174708351     
   3.79486667533693        7.53816167997148        1.51040455514651     
   1.10361215855830       0.994291858583378        1.05890533619457     
   6.88876975708333        1.27994348124308        7.26274494631358     
   6.78718050707952        7.82225690771159        1.52053692122094     
   5.61654255209996        2.46171259126120        1.37239080834270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.511606398009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.799969639573291       0.834125674955844       0.383846653347031     
  0.102091000610657      -8.149416596240970E-002  4.710484256862765E-002
  0.214743449760195       0.458402838851778       0.295618478650140     
 -0.431858724230501      -0.845667536929112      -0.677973723964776     
  0.165320678419862       0.369769399012162      -0.206723865681310     
  0.707141535737576       0.374561792900382      -0.158427964175384     
 -0.409272913348627      -6.774635384295878E-002 -0.631044663050778     
  0.805751070141403      -0.322659058976397      -0.208655917451460     
  0.375892491569962      -0.546294972150331       0.938617272782543     
 -0.226002278738490       -1.93565105416847      -6.887059753684924E-003
 -0.789742993380026       0.842596553111174       9.424924925789281E-003
  0.541034062027808       0.699028739794028       0.955755887979496     
 -0.525157035758178       0.892691372023162      -6.992606423504931E-002
   1.29527524607695      -0.507773642249648      -0.313106551099238     
 -0.179103310374383       0.384749345915612        1.05200547492243     
  6.501802585187803E-002 -0.923128456755033      -0.872892771707121     
  -1.81242530359702      -0.320865120038121      -0.528445674413819     
 -4.768381573041548E-002 -0.533141359712982      -1.804598943879977E-002
  0.340825667474121       0.440698365680209      -0.739439372578177     
  0.949727719023329       0.284218070620304      -0.562033443102292     
 -0.339689457244896      -0.488352050218365       0.712683304241011     
  -1.83342648487699       0.564342602695836       0.468723483239799     
  8.944761714013341E-002 -0.442567215363754       0.183539932177660     
  0.394932653556216      -0.547243949807704      -0.724185162713008     
  0.484626278364364      -9.183546075781779E-002  0.285180011436807     
  0.383240871528700      -0.698579784699269       -1.31325366999029     
   1.21352559083594        1.42582262792839       -1.04133889049396     
  -1.59980077419699       0.119450327006498       0.329376120900233     
  0.781205396692438       0.760719870540412        1.29679035000913     
  0.259473934723118      -4.792497155044352E-002  0.194375414034965     
 -0.206769847236131      -0.633314137975598      -0.229428205849465     
  0.241193255889886      -3.565758403805180E-002  0.519465962768881     
  0.734673118249850        2.12274556691105       0.352040740239268     
  0.157190871016166       0.582935992693345      -4.961988514571117E-002
 -7.666506722519280E-002  0.143142510459729       -1.45597119822349     
 -8.702422515968532E-002 -0.959940682024496      -0.316489105797574     
  0.434747071644346       0.771880405239778        1.19364795996514     
 -0.151524208785224       0.113587344765204      -0.398903186514968     
 -7.086740715083903E-002  -1.36872849928242       0.508886961020102     
  -1.13554177607075      -0.797390674112053       0.786500121060710     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.7858263013457       -20.6601808427889       -60.4757232918196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.68150939879549       -6.03430045255357       -7.05977388817706     
**************************************************
     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
--------------------------------------------------
  5.354369214384719E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08240302545225      -4.698583094605718E-002 -0.133415499324526     
  4.972407717130846E-002   7.93222585835291       5.996484656568814E-002
 -4.281918890736109E-002 -4.663747165163823E-002   8.24181619075547     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.58367506040398        3.50194756516676        3.24810328949809     
   5.58551478374062        3.51870195206935        3.55867916488827     
   1.25341765389100        7.70369819048139        3.28754853169888     
   1.29173605005986        3.85339164511046        7.47487371252853     
   5.38332088320777        7.34202912458627        3.49746466960009     
   5.42230800686003        3.39382597050571        7.39139926131394     
   1.41731004500239        7.62795571034594        7.54373451590976     
   5.28786608792962        7.40847314166759        7.59440248088097     
   3.42434783218116        5.53210667806314        5.31470934120898     
   7.44991547778047        5.68399829096913        5.36742415838368     
   3.50201111904091        1.51937381655380        5.41121341862326     
   7.42683238178674        1.51304297451694        5.35452630342142     
   3.53356848565333        5.45389435960800        1.26395039117456     
   7.28418344083969        5.69629960248528        1.27786688864874     
   3.47329420137671        1.62702070873368        1.21595541872491     
   7.33605312015057        1.69720580078810        1.27713579575157     
   4.11063450884610        5.39323142350215        3.22490588948400     
   3.78170703376849        3.48812020522550        5.47929860076135     
   1.51042732819740        5.08800610628952        5.12637235004875     
   6.91288172031670        5.46210777772488        3.38978681946234     
   7.25082417937457        3.63252604957607        5.50557564615366     
   5.38528285702785        5.76632303028816        5.69873753164954     
   3.06580062945247        1.71899449143279        3.26532145918609     
   3.11286628090705        7.62252641018083        5.45182333106637     
   1.20595374857224        1.73525969879242        5.99084566596818     
   7.87775830357276        1.99396457803396        3.51242092488655     
   7.48518583781866        7.53931359801073        5.13972991749824     
   5.63196763153231        1.37781894396673        4.75462336400325     
   2.85474390016734        5.57570515773248        7.53961796693153     
   2.94105491518633        3.59516993393642        1.20783281103709     
   1.07869219558465        6.05168099171538        1.82399391464570     
   7.83035491566768        5.74769275928094        7.29767097318501     
   7.82776550726701        3.41742515997320       0.796683637655326     
   5.51376275924061        5.23851802910077       0.674918555190080     
   3.77431901155203        1.40247331469921        7.57951114835802     
   3.78650227450581        7.51790483119093        1.49605553206635     
   1.18538078142012       0.990775313996518        1.09421484251477     
   6.86454967764664        1.25588588078243        7.21425107131534     
   6.76742522720032        7.86724155117286        1.54005502551176     
   5.54606733605051        2.49240195185809        1.39078300023155     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.518528449116     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.754203546097705       0.902845721815682       0.488975455671886     
  5.280272754433683E-002 -0.172112422849039      -9.607767559339998E-002
  0.338997160644367       0.542121111853130       0.273694167296497     
 -0.534628002265332       -1.08820590410962      -0.869459781214350     
  6.327975606598268E-002  0.578761439933980      -0.424960930015501     
  0.878675835059698       0.118397878527990      -3.959533273584060E-002
 -0.376370316227570       8.313190239375329E-002 -0.502727097596548     
  0.666363645231559      -0.110808296179954      -2.029298107561642E-002
 -0.136475069267884      -0.453222758309065       0.928028391546356     
  3.146634710701874E-002  -2.05317108279632      -0.137356150071944     
 -0.688304727613252        1.18062771371786      -0.163080427261987     
  0.446149027162090        1.18489348921261       0.617842331613728     
 -0.336625801724208       0.919107974536311       0.376271996817845     
  0.831307201139759      -0.764055025411137      -7.944597863366783E-002
 -6.091274969441363E-002 -0.213966101521426        1.42324229249219     
  9.223738507938753E-002 -4.312862015809980E-002 -0.914402738574555     
  -1.79215184490728      -0.380276289554547      -0.597298755007261     
  1.214113997967129E-002  0.132570860975563      -3.457543161618611E-002
  0.987787045472404       0.707878183142225      -0.566242583389368     
  0.873951762762149       0.386009028940014      -0.220364318317388     
 -0.591690485996763      -0.185723424473705       0.879070683615047     
  -1.84004851596374       0.421564775771915       0.392495048037528     
  9.655633612300275E-002 -0.459857756320900      -0.199565887432282     
  0.160406341148759       -1.82292408711332      -0.515094090248693     
  0.181053122586748      -9.677477916416084E-002  0.209854794793184     
  0.353468227885970      -0.787107381205759       -1.14426271945936     
   1.30279290356701       4.373587212324293E-002 -0.662669314461739     
  -1.35414913498903       0.305329532451139       0.522874163991069     
  0.937538344116408       0.699793459562811        1.14120095953733     
 -0.167263981775174       0.320579569191131      -0.310014076174492     
  0.106185897894074      -0.684094150905200      -0.316881417914312     
  0.109871234808155       0.629637209738346       0.185460085413623     
  0.824657731322130        1.53741918431419       0.340662690798003     
  0.169297794020684        1.00494587616990      -0.179414399917566     
 -9.480455282432745E-002  6.578488433904114E-002 -0.705876458901316     
 -5.641990930183451E-002 -0.438650894178973      -0.510092654564884     
 -0.181973958495600       0.874679959066935       0.785980882096381     
 -6.413818757162355E-002  7.283174112028902E-002 -6.698908772507642E-002
 -4.801732589166013E-002  -1.79529392301626       0.265650028305649     
 -0.430662592955991       -1.18540690931669       0.441204505375544     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.7019819426896       -15.5612314665225       -64.0070274822401     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.983464706908011       -3.19976775207042       -4.38377461840253     
**************************************************
     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
--------------------------------------------------
  5.354369214384719E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07556966059533      -5.067687306685673E-002 -0.137627993856527     
  4.976537882926325E-002   7.92565718416614       4.393001621507308E-002
 -4.282854731524421E-002 -4.664766456965411E-002   8.24361749245202     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.56737787867780        3.49133794224195        3.23446018934962     
   5.57537836675377        3.52460798493691        3.54761572883961     
   1.24965092830039        7.69875457315683        3.28726038839272     
   1.28602186499956        3.85740302155267        7.47507414127985     
   5.37002325409151        7.32170931600583        3.49420953450926     
   5.41916470412541        3.41642726327270        7.37675043137505     
   1.41712917768981        7.62907833581319        7.52724094762113     
   5.27989219347027        7.39013571768207        7.58082548920128     
   3.42630609266106        5.51720692148454        5.29415557310077     
   7.42941295467317        5.68973975818640        5.34467890009431     
   3.51468282428207        1.52555357880052        5.40628040410873     
   7.42740423820887        1.50399026899602        5.34020317356366     
   3.51128219506539        5.45200655134796        1.23683216812808     
   7.30478143404567        5.69510304696308        1.22297567393133     
   3.44783326240227        1.64819517484216        1.19971910647816     
   7.30904877621424        1.69392175865106        1.29019748881785     
   4.05355312661534        5.38925010188564        3.21302890519398     
   3.77570989045652        3.48885531587062        5.49609060360405     
   1.46341368812109        5.06566848940431        5.10964032332075     
   6.92322490429625        5.46682513658558        3.32357617932438     
   7.27772050906114        3.63739916616604        5.46880356962435     
   5.37848382869245        5.80142995767209        5.71947958653856     
   3.07211070092055        1.73590126628812        3.19166885982882     
   3.13708369641035        7.63669867209594        5.36094178199117     
   1.23527847815526        1.71803588536048        6.00012730904742     
   7.87946682717141        1.98137234696792        3.46395535617647     
   7.51096949482736        7.57969662474440        5.03012275351180     
   5.59361742706702        1.37626138636206        4.72523970977831     
   2.82721007256921        5.60827239984020        7.56856016980746     
   3.00150130829367        3.54704770461486        1.22184065465945     
   1.04993909606652        6.04462726875239        1.79523536793167     
   7.81556832943358        5.68248612743069        7.32530563526678     
   7.78409613109079        3.45917568821082       0.777184787438882     
   5.50521481622222        5.21002083591679       0.681477229265035     
   3.76590620630400        1.39606519455890        7.57958944999208     
   3.77755457820767        7.49752999990666        1.47084538378509     
   1.26300799544887        1.00215909918295        1.14420160812008     
   6.83894957552714        1.22969115401523        7.16039248199004     
   6.70394039356071      -3.326451207564728E-002   1.51488644047301     
   5.46932318166220        2.50441648637530        1.41388824472428     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.449968398803     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.536137999829466        1.04321068044750       0.390543546444113     
 -8.149876550900299E-002 -7.257316834555576E-002 -0.318709453049126     
  0.515542116538369       0.508008125951973       0.209278465626802     
 -0.480892449588868       -1.09152243987017      -0.924060915842530     
 -0.168230473132761       0.625345059365115      -0.708488025253009     
  0.899314257406922      -6.741390821075235E-002  0.180700766075405     
 -0.246409884915146       0.146813743628333      -0.190684181361564     
  0.354450420516487       2.459216820687330E-002  0.235099670411135     
 -0.576435823973538      -0.281983545617253       0.856230686469500     
  0.385606123450935       -1.93094476793099      -0.233345022849539     
 -0.621132220652738        1.26172813869600      -0.184747974827775     
  9.879700828510274E-002   1.37826134259255      -3.911223964387799E-003
 -0.113470039888520       0.882425949483389       0.759960273204579     
  0.319857899093836       -1.11791821548906       0.110954812270937     
  0.137319983249933      -0.815199939046992        1.59316553894617     
  0.169607376663013       0.875021325336098      -0.903810111255210     
  -1.46146341257793      -0.427209899146482      -0.317707338558710     
  6.326772093921212E-002  0.556269720834899      -4.579613478487653E-002
   1.44229054952805       0.838575711979350      -0.390192294315560     
  0.556847181528029       0.296849120130158      -0.652605952943506     
 -0.820920146955046       -1.14729310908485       0.941026832058357     
  -1.63206971239287       0.191085094294043       0.186619875081672     
  9.027148956841745E-002 -0.445454924886955      -8.108924293905721E-002
 -8.667499546262133E-002  -2.47915274146191      -0.356689962841238     
 -0.344887744829147      -7.480905889785269E-002  4.068516046179903E-002
  0.148726433918665      -0.829754412349811      -0.537652240161811     
   1.23471441464428       0.345284836238259      -0.232497269671413     
 -0.563028541957980       0.464858846459995       0.736626695963488     
  0.881153924613747       0.551623709737363       0.600602204755369     
 -0.769540067967411       0.769920901573799      -0.736412935495198     
  0.198065006069752      -0.622931272246229      -0.362152496283087     
  4.335300511271172E-002   1.13080495738824       0.715301861915625     
  0.736163746955760       0.655899639034571       0.419787871648251     
  0.527299754276862        1.32713875873148      -0.220289985857876     
 -0.127659919696283       7.025074714954881E-002 -0.298340439170785     
  1.121620975845246E-002  1.933046843458796E-002 -0.554435561654244     
 -0.747364741647256       0.765078316369688       0.170107377723302     
  0.192558837896827       0.110649647065180       2.819282386440207E-002
  4.927546151449142E-003  -2.01723243907344       4.045006752436659E-003
  0.364995196093959       -1.41245152485653       7.558214432121410E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.3932413772095       -10.6814778357138       -62.6688357486607     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.178478036015042       -1.30452987667209      -1.794565420638423E-002
**************************************************
     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
--------------------------------------------------
  5.354369214384719E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06783489252787      -5.269523577783915E-002 -0.140625450787483     
  4.980105027788567E-002   7.91823540206636       2.794346957119255E-002
 -4.282200763198483E-002 -4.664054172822885E-002   8.24235873747054     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.54983501773731        3.48339877221348        3.22198241572978     
   5.56403628821755        3.53037768888670        3.53483166993120     
   1.24656606359115        7.69514597977169        3.28610720756503     
   1.27917241265627        3.85990457555298        7.47100275861606     
   5.35422474603109        7.30088379973364        3.49062681213859     
   5.41399981363319        3.43948938283221        7.36082874384122     
   1.41714061280696        7.63064223617624        7.50817928098115     
   5.27308896658801        7.37250149812070        7.56612064940976     
   3.42469348385126        5.50120890466135        5.27573889391575     
   7.41030614368243        5.68488460635100        5.32105912466555     
   3.52544094365040        1.53779250593193        5.40070281836077     
   7.43022703795916        1.50470991979286        5.32506743362608     
   3.48793819100030        5.45464752637713        1.21612611014221     
   7.32586377620878        5.68951922250872        1.16748148179130     
   3.42082700798549        1.66607333091627        1.19145937301511     
   7.28188472514826        1.69463294541322        1.30124147253047     
   3.97565755306388        5.37945600562232        3.19628353718107     
   3.77237961596547        3.48126964331090        5.51347249712165     
   1.42368979058171        5.05777983201837        5.08678160556252     
   6.94331394321522        5.47781864884408        3.24999876967651     
   7.28962629676472        3.63859185023125        5.44917905102390     
   5.35538107827207        5.83667856929505        5.74707082894561     
   3.08379976004497        1.74858171246501        3.12335267951679     
   3.16349615348929        7.62873076391956        5.26383527850787     
   1.26206690767763        1.69984954188923        6.00552045561206     
   7.88314324707901        1.95918911585324        3.40195327440423     
   7.55630322169578        7.60969582650931        4.91639862723635     
   5.54017902492060        1.38061718118318        4.70754447404591     
   2.80914131881409        5.65089581989732        7.60208545521446     
   3.05501444363481        3.50992474564670        1.22193262473890     
   1.02115060226776        6.02750670985038        1.76155460852874     
   7.80034624377542        5.63564183079641        7.35470016402723     
   7.74997701696083        3.50704256049142       0.768362265185295     
   5.49971451924740        5.20163489946317       0.685191392803174     
   3.75397837576482        1.38807416631135        7.56616695576367     
   3.76796713821301        7.47745680004502        1.43733570704947     
   1.33062703085388        1.02859820984815        1.19944165398671     
   6.81197051847314        1.20723337091351        7.10980737152892     
   6.69663790587490      -2.321485964506398E-002   1.54814900467454     
   5.39868226534023        2.49424610172259        1.43767875490282     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.281362772876     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.404620302609916        1.26487232242911       0.181529273741067     
 -6.148984708829681E-002  6.712253777407495E-002 -0.649683202203913     
  0.606612450846157       0.218115260941882      -0.139301919555479     
 -0.505623908301794       -1.00479450680236      -0.838602635742178     
 -0.184245072608931       0.594136541810056       -1.09931560325310     
  0.982454641269059      -0.193475999914335       0.569643718437806     
 -0.238827753151976       0.216985823320740       0.282808024379015     
  0.201192189072886       0.141478184625588       0.618012741823118     
 -0.961829507017816      -3.686546182103546E-002  0.647617136650363     
  0.579090884682515       -1.55230994728577      -0.339598549935448     
 -0.755688668936917       0.739174474114559      -0.171507066046725     
 -0.126444643713758        1.49493127819460      -0.463172907695989     
  8.203219744951379E-002  0.876045308056214        1.13177687487402     
 -0.360766191816726       -1.25739526055449       0.388323386578041     
  0.467821956285841       -1.49832334449271        1.40491715187086     
  0.172693924798995        1.30791910754399      -0.845392710417328     
  -1.06332921691396      -0.481230169309759      -0.412792590839476     
  5.057704664776522E-002  6.008230411483678E-002 -7.357250280215681E-002
   1.43852572225868       0.831268181002171      -0.160769916387854     
  8.961575705724005E-002  5.838935625396399E-002 -0.403691369719785     
 -0.981811064955321       -1.42116136399968       0.918565691099549     
 -0.921090774956648      -0.106186824420468      -0.121210463885853     
  4.385818414520366E-002 -0.380157916020902       0.841494932031136     
 -0.101211608653447       -1.42646639275500      -0.111378907882675     
 -0.429682073408963       2.873481098822690E-002 -0.127499086496798     
 -9.331091988024429E-002 -0.643160293035025       3.456453699225585E-002
  0.845692005735783      -0.151666221378777       0.309716218515564     
 -0.135446006560490       0.492616457814650       0.824258457043050     
  0.829243533320619       0.249243143779140       0.303190175068345     
  -1.30827612622471        2.18583023612233       -1.01822324043321     
   1.01994651808260      -0.347750116307499      -0.209123478004700     
  5.222956920063699E-002   1.47393219898669       0.521921072885785     
  0.682520346841261      -0.224512229377808       0.412669197587748     
  0.247721393351979        1.29478620463529      -0.410499939074634     
 -0.156519423843087       4.823328592498896E-002 -0.593566114682260     
  6.201744821466160E-002 -0.349964827202459      -0.492954322634212     
  -1.21422112787241       0.551887485294524      -0.549476371897607     
  0.437917265916043       0.161744318912181       0.251528232722660     
  6.041336756341065E-002  -1.87368869258756      -0.225932336466793     
   1.06553924906215       -1.42360376157413      -0.185632994167096     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.0021972254165       -8.72142647365730       -59.0078610847847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.78066045586997       0.123255321918291        2.56925759440192     
**************************************************
     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
--------------------------------------------------
  5.354369214384719E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05324474882860      -5.935807247612888E-002 -0.146477907179755     
  4.981567748129762E-002   7.90192083845331       5.164224925404290E-003
 -4.279113648245326E-002 -4.660691772931976E-002   8.23641667395896     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.51550167090233        3.47128489016097        3.20367124889687     
   5.54443259699341        3.53769311882837        3.50860997735202     
   1.24418476523995        7.68662421027511        3.28835765895961     
   1.26317070986680        3.85817998010527        7.46056611865373     
   5.32189813383475        7.26336842444036        3.48231919627357     
   5.40581740369178        3.47355482158749        7.33569973755887     
   1.41370980693487        7.63203118391842        7.47647027027639     
   5.26067536159920        7.33675523908756        7.54660258017400     
   3.41501303860941        5.46858323466049        5.25039090609863     
   7.37728085378356        5.65230531646650        5.27728181205136     
   3.53505110589848        1.56507784705929        5.38702201402744     
   7.42861329833490        1.52633336685398        5.29616776806488     
   3.44658548540459        5.47054811369603        1.19588083514052     
   7.35971445388635        5.66124851288007        1.07834151462850     
   3.37543247553714        1.67583861636778        1.19116053946474     
   7.23027431743160        1.70767134762140        1.31313009895450     
   3.80651417975682        5.34640937806737        3.16352196812428     
   3.77121184350943        3.46058084274838        5.54445962409183     
   1.38948006202666        5.07558158640971        5.05161576449258     
   6.98111124049045        5.48321254169531        3.12587625547432     
   7.26705309484256        3.61228051693614        5.44787022335515     
   5.30644974990788        5.87643374492398        5.79048141451870     
   3.11562836264349        1.75585092304585        3.05273367910181     
   3.21380331233820        7.56913102925937        5.09722703397612     
   1.30324049130596        1.67871778447315        6.01393384323891     
   7.87708065612543        1.89881343595731        3.28226108508857     
   7.66555892781162        7.61458238836214        4.73322940637347     
   5.43042575430762        1.40253492491725        4.70544556212390     
   2.80430869797831        5.72476986751465        7.65616266172449     
   3.09313705122875        3.51681485631656        1.18755914407204     
  0.990790373184276        5.97701197261004        1.69453184940732     
   7.76822210228149        5.59946124968330        7.40466162882399     
   7.70607480194053        3.56243045748020       0.773662571506912     
   5.49590750849656        5.24138862092351       0.678203248560251     
   3.72884144271806        1.36337953071695        7.51798070171519     
   3.75178836447002        7.44120825615633        1.36234241569226     
   1.41522639919134        1.11275086371231        1.27697659474467     
   6.78602682637509        1.17399298987323        7.03824580351737     
   6.69142723300221      -5.883867717700807E-002   1.59694775910729     
   5.29801796076805        2.41883508035504        1.47625863953117     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.687991229148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.101378680200064        1.67117315879555      -0.185341063328705     
 -0.203165950843172       0.223116697544423      -0.892445040160361     
   1.01778485412591      -0.537850259627133      -0.830190765321098     
 -0.256881755108861      -0.647781198065641      -0.662550987591091     
 -0.103783929416189       0.627796055296033       -1.52620338527529     
  0.938642831271385      -0.258856540210050        1.01241211741623     
 -0.136592701985546       0.162391893850537       0.615459492688371     
  4.667911868563834E-002  0.473438876161580        1.22714523397076     
  -1.37120969967764       0.327840898235527       0.476428415827346     
  0.830868887486000      -0.696492882116807      -0.229241067801804     
 -0.960566252598884      -0.588997024104382      -0.144711517810821     
 -0.139391879207793       0.908092145742544      -0.820315572055080     
  0.238890671071390       0.809232460950763        1.58309820148636     
  -1.82111630883206       -1.00456056405250        1.15854744618194     
  0.896640623855233       -1.59304821940064       0.858684358661342     
 -1.014546399311604E-002  0.506565771302249      -0.723235784524471     
 -9.597045330087707E-002 -0.470274403463455      -7.983498971237012E-002
 -5.351839023629970E-002  0.252490963418173      -0.216538102869684     
   1.52848248981297       0.474752523732853       0.162281920352134     
 -0.601725462735803      -0.462214377430082       0.270718880648445     
  -1.02497046932392       -1.98597190226965       0.671880797916425     
 -0.264059094711026      -0.780039072094495      -0.810724977356540     
 -7.702253438694213E-002 -6.925156745713039E-002   1.52697107782311     
 -0.265476768416031      -3.741087213839803E-002  0.300044447887976     
 -0.246811801689940       0.289786234125852      -0.406062723650720     
 -0.411281576545441       4.338807426880921E-002  0.808699253006513     
 -0.452411285171777       0.161886232542583        1.43005523802491     
  0.454742451855891       0.298755717274505       0.503139005021883     
  0.351043329345299      -0.252734068451964      -0.914721716604598     
  -1.67894380047933        2.13363049806594       -1.23299604799526     
   2.64703715973331       0.217244181120078       0.248362657252024     
  0.181442714599532        1.58938925893289      -0.608441238347570     
  0.460537337384319       -1.32157509979998       0.332063062215582     
 -0.171408622895029       0.660324521185111      -0.677991844115437     
 -0.333451428994767       0.134833057098911      -3.934010260707883E-002
  0.123163033495884       1.039233280220583E-002 -9.555057070310816E-002
  -1.12601831822920       0.417238924128510       -1.53509616206566     
  0.649428164653130       0.230320884014119       0.748568940200816     
  0.415052472893680      -0.751933256291167      -0.681139140462504     
   1.14214050146250       -1.18896801624588      -0.638450481704017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0101730312350       -5.79714655120283       -36.6384434667698     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.26975008311080      -0.346804126734865        7.37373373750898     
**************************************************
     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
--------------------------------------------------
  5.381814015011433E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04393399273445      -6.374736201892856E-002 -0.150262360596053     
  4.980938997233141E-002   7.89277886541203      -4.793124130771868E-003
 -4.276354935693116E-002 -4.657687059817648E-002   8.23110671775544     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.49559080828530        3.46569873976631        3.19462328298542     
   5.53343223613610        3.54250156922939        3.49297260208758     
   1.24419377035307        7.68131265833017        3.29057847076866     
   1.25327517683524        3.85414880891903        7.45305309243475     
   5.30482511798677        7.24582079491981        3.47523633409416     
   5.40245148470607        3.48999954202051        7.32321867859975     
   1.41194844885420        7.63347011416849        7.46055619028077     
   5.25283487983440        7.31846520429782        7.54014087684857     
   3.40040375008678        5.45224146120700        5.24054128071685     
   7.36208508403815        5.62574929651296        5.25202447933730     
   3.53139591165595        1.58069035484106        5.37619005313207     
   7.42356942147444        1.54443975712945        5.27660164721827     
   3.42484637465470        5.48659639934520        1.19496515526038     
   7.36588651854889        5.63969839511117        1.03780517663788     
   3.35574850137054        1.66822431932828        1.19835114304941     
   7.20065532770027        1.71987887552488        1.31983173696992     
   3.70356308914837        5.32103888991279        3.14535567219083     
   3.77135662414779        3.45837320558022        5.55667787639382     
   1.39476724915415        5.09560217838387        5.03689995072819     
   6.99092228780170        5.47303846709583        3.06157582756474     
   7.23008585639522        3.58361754804524        5.46025178558065     
   5.28171392473027        5.88649669673396        5.80124832046156     
   3.13186347593534        1.76081342229370        3.05442666716040     
   3.23975729959871        7.52292936030049        5.01417852189902     
   1.32410816599029        1.67778213789407        6.01010087997763     
   7.86935065167015        1.86946681687648        3.22800108078371     
   7.71584953658696        7.59136022445190        4.65793326603401     
   5.37156809314509        1.42084622232669        4.71493960887848     
   2.80830696548305        5.76033647784303        7.67055176272279     
   3.07726495692475        3.56457312500497        1.14658798130376     
   1.01490218457556        5.94916882832761        1.66281652257384     
   7.75121648480763        5.61225587545206        7.42317933214143     
   7.69374816220284        3.56591762490953       0.780480841101475     
   5.49105589599655        5.28625963216047       0.663554046165373     
   3.70782066616512        1.35185347788411        7.48193394320216     
   3.74547927316834        7.42503880331910        1.31666010739654     
   1.43752991441818        1.16788328730799        1.29104969138880     
   6.78430370452515        1.15659896548571        7.00691475615484     
   6.74129749403582        7.80253901682260        1.60284179470430     
   5.25714603792071        2.35211845495989        1.48847051492370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.574353701144     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.149416944900109        1.80207165232155      -0.444561326606430     
 -0.386260593834452       8.785960506650545E-002 -0.970626712701647     
   1.37655091666975      -0.828492257854710       -1.31080104171620     
  2.102677065989115E-002 -0.546226239749618      -0.502092522299510     
 -1.437713685482509E-002  0.765034462702084       -1.60539784466654     
  0.804946324935542      -0.417869792162412        1.12479363645242     
 -0.123899633732942       0.276771722658322       0.643607392467066     
  2.645354472373205E-002  0.905516173876064        1.39544536585932     
  -1.38150687164981       0.539459161033643       0.458376225573312     
  0.864845781515759      -0.287530714132194      -0.159824988742219     
  -1.11914045743231       -1.09860843401491      -0.161905796687202     
 -0.185446974704601       0.380645088139893      -0.812127771287588     
  5.409140688461950E-002  0.688293628909461        1.55123308013309     
  -1.69275854385049      -0.650817449529740        1.95632178535323     
  0.954024963035107       -1.01261959814629       0.546270511778205     
 -9.562389572781108E-002 -0.293469637104475      -0.782774995304078     
  0.476367952495970      -0.403272276360187       0.292546310508420     
 -0.130780185967048       0.505100481933493      -0.314992338328457     
   1.58261582009486       0.239656173074045       0.332275247755772     
 -0.831160216476624      -0.744107606557261       0.482940845196340     
 -0.893458485538323       -1.68873694363510       0.493170657561370     
 -0.308371050710085       -1.22162304926235       -1.26201416142879     
 -0.210507292336709       0.125820676726166        1.46044961391790     
 -0.374812038929811       0.402502487966961       0.493935635505148     
  0.508029182999883       0.416320082674097      -0.453469551577952     
 -0.561562429300886       0.415869031029398        1.09102175546135     
  -1.21928436356452       0.279517785040581        2.00651530741091     
  0.187488838822629       0.141114586454372       0.251225150548077     
  0.142925521381889      -0.455852247513627       -1.62088711517566     
  -1.52163429084438        1.12568876366380       -1.13039977738789     
   2.40607143606633       0.286412829677992       0.270649512108863     
  0.255336370198720        1.38941209945197       -1.27331091043198     
  0.247225374436024       -1.37858374862615       0.250484950130128     
 -0.214510058811417       0.160120762102383      -0.670165295728078     
 -0.286696833760131       0.113366884839912       0.379455913445417     
  0.150702291750856       0.315296087517728       0.269989926941934     
 -0.919339405293535       0.319127512107413       -1.71413725919505     
  0.673197787569027       0.272133084335588        1.01082880076167     
  0.610994667781309      -0.157751022287573      -0.870299140765384     
  0.987653720586606      -0.787709286837666      -0.701071972565704     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.15298115824029       -8.93134097124496       -24.3403275303848     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.48889591161351      -0.455102402496078        10.7001088375407     
**************************************************
     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
--------------------------------------------------
  5.381814015011433E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03532772234182      -6.871131917477198E-002 -0.153063207756479     
  4.981258707589215E-002   7.88454219031543      -1.548198103450957E-002
 -4.273027708610577E-002 -4.654063136463313E-002   8.22470248761141     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.47597761305004        3.46230763595112        3.18443228545489     
   5.52172589049884        3.54685402862544        3.47659483801779     
   1.24630876938830        7.67645564120075        3.29030970577030     
   1.24393081481896        3.84702637774142        7.44217328370707     
   5.28793753999142        7.23089515293176        3.46327663872583     
   5.40069377868957        3.50642687128421        7.31341257879259     
   1.41155279654905        7.63791147096853        7.44529620471059     
   5.24629514428660        7.30345606780750        7.53459994638555     
   3.37871699365781        5.44009393953833        5.23207649367647     
   7.35082975666329        5.59716492745793        5.22541700494209     
   3.52377242582231        1.59153129444915        5.36281022895490     
   7.41744764889297        1.56416401728584        5.25595109426564     
   3.40344957855807        5.50404051226540        1.20029775218381     
   7.36312363342773        5.61515364601048        1.00605288223049     
   3.34191372128489        1.65367268531492        1.20679863731143     
   7.17259273989288        1.72795910234101        1.32479980210786     
   3.60786462616360        5.28971192978577        3.13407647473750     
   3.77159268366012        3.47063582103868        5.56547877781265     
   1.41741246755722        5.11812575953642        5.02950764976495     
   6.98963193436321        5.45347365228051        3.00104036096930     
   7.18164027076216        3.54379855262426        5.48113627778184     
   5.25517897160724        5.87906647558227        5.79016063221107     
   3.14544232245562        1.77114837155945        3.08184498795417     
   3.25981608695628        7.47437589218183        4.93902138934064     
   1.34322234736458        1.68634454024603        5.99954892183728     
   7.85253123309693        1.84796638788824        3.19166988424600     
   7.74724249449856        7.56143382489731        4.61513257918500     
   5.32744767984754        1.43552708785578        4.72724528877141     
   2.81479397455214        5.79044026428650        7.65767325511188     
   3.04169444705076        3.63132353913411        1.08746942602542     
   1.07178474788727        5.92600543402829        1.63121840846189     
   7.73605448515384        5.64395673054769        7.42379537270975     
   7.68689743229348        3.54983183288689       0.790266906381078     
   5.48564803144600        5.33519508707363       0.642398146898170     
   3.67987824368304        1.34119460974490        7.44844652455752     
   3.74227396590458        7.41858900357442        1.27804631393448     
   1.44802964119610        1.22485468473677        1.27895922915168     
   6.79528005583728        1.14556368015851        6.98368259304090     
   6.74492921100526        7.75582943215850        1.59091946047593     
   5.23505953534179        2.27488421517933        1.49063250993686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.751284640741     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.469506278817299        1.84147472125413      -0.678513929507261     
 -0.668138561671184      -0.196124480946692      -0.964730200958705     
   1.65731108712041      -0.923653491135951       -1.72963805742992     
  0.413868965106568      -0.476475569053417      -0.349599537801718     
  3.185895906160780E-002  0.953966117074243       -1.57861569264207     
  0.514461214574247      -0.663600308066093        1.06241896833861     
 -9.980231319882925E-002  0.412963351417070       0.618793038116410     
 -4.111549085437069E-003   1.33616249242920        1.25436836793400     
  -1.20646906221089       0.718062251596812       0.514509389367905     
  0.858240033852993      -4.602471233607477E-002 -7.003838257144328E-002
  -1.29597803750537       -1.23111585546040      -0.117034792930642     
 -0.222558820400698      -0.243671078345143      -0.634010735932783     
 -0.273297142313266       0.656169436830837        1.10889100684053     
 -0.812605047113166      -0.304921943316199        2.69505488960265     
  0.961845611368810      -0.460754438090571       0.263758805512527     
 -6.424068492077742E-002  -1.01767512730741      -0.942550534946511     
  0.995222368311339      -0.341083527948361       0.535157139746275     
 -0.179775797281473       0.883691334303577      -0.377321753204272     
   1.45076990401344       2.236167051513046E-002  0.429043883366037     
 -0.848197227811669      -0.935992607681218       0.622547337054092     
 -0.673373532632077       -1.10415982443603       0.277380882304296     
 -0.395565861577470       -1.44066631286595       -1.49172077526215     
 -0.415640218189527       0.289880366378950        1.12240933713380     
 -0.527876763373947       0.342051579973581       0.600996194291580     
  0.810017485096360       0.487716193555089      -0.547950416475535     
 -0.621679633216365       0.640361309149672        1.41139150915745     
  -1.70868651851321       0.425527000734210        2.31192223371330     
  0.263835047651693      -1.359996648386244E-002 -1.112468709699374E-002
  8.704661988975156E-002 -0.569621459840258       -1.90969744807905     
  -1.17373827999021       1.093265521270817E-002 -0.891019122246436     
   1.21986440928218       0.212184472097489       0.152624817135731     
  0.230610464909891        1.07046338506741       -1.59149150971751     
  1.854772723546603E-002 -0.830202987917804       0.132322948030754     
 -0.111006106343454      -0.333669302512536      -0.530758155446742     
 -0.157516985995464       5.661871698941797E-002  0.702902665278784     
  0.169517288688487       0.492696231748939       0.654747383471913     
 -0.897372356242311       0.148981295498228       -1.54874997821356     
  0.631940859132835       0.291528379253757        1.09975360831671     
  0.756064073201919       0.104385044676127       -1.00506255655191     
  0.830131449506593      -0.266755647382984      -0.607327696157984     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.31174349980565       -9.36717267460424       -15.6969432404384     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.37309397934281      -0.235579962921721        10.7449939481082     
**************************************************
     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
--------------------------------------------------
  5.381814015011433E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02642816845599      -7.339261863404589E-002 -0.155856305148954     
  4.982473702455111E-002   7.87851827773933      -2.520092578059127E-002
 -4.269057060014605E-002 -4.649738416259389E-002   8.21705980293458     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.45702713717474        3.46413990461258        3.17306404306960     
   5.50786580595714        3.55135823720763        3.45936511983345     
   1.25097146997725        7.67288134803660        3.28898509857589     
   1.23459165391523        3.83997149909976        7.43119093474220     
   5.27055617024657        7.22060101746887        3.44789595928382     
   5.39894006359028        3.52251991075241        7.30379643455714     
   1.41031678389997        7.64541290316782        7.43094094186052     
   5.24143806121355        7.29529841484666        7.53008292942853     
   3.35024024787472        5.43495582637358        5.22544314953874     
   7.34229291729604        5.56889132192818        5.19721654568177     
   3.51166555937444        1.59641147302593        5.34851739595588     
   7.41019230631917        1.58351695254833        5.23506803876001     
   3.37969798290797        5.52600587425025        1.21250763233292     
   7.35525870548797        5.59421667786791       0.986202590392917     
   3.33288716650986        1.63491549599624        1.21563497374130     
   7.14233181007368        1.73115773827391        1.32562398874143     
   3.52578442061450        5.25660761565881        3.12913765416665     
   3.76977364285605        3.50158417995732        5.57330991254727     
   1.45237541296628        5.14231733888119        5.03326170930096     
   6.97643625824626        5.42587526481927        2.94942667630156     
   7.12408364881068        3.49874726226379        5.50706826348966     
   5.22705750459394        5.85530292379236        5.75870780543745     
   3.15387592726029        1.79064531682752        3.13343693198461     
   3.27164626883391        7.43231584973873        4.87334452349689     
   1.36364525970159        1.70257425370187        5.97439820996565     
   7.82991264465960        1.83859888923292        3.18283739264055     
   7.75070059641080        7.53259096577042        4.60395813496652     
   5.30203635234373        1.44944931244898        4.73917068323107     
   2.82476147066799        5.81540380333813        7.61361866072964     
   2.98879864303099        3.69780498923779        1.01264639745505     
   1.15182730171208        5.90845493753076        1.59921697241818     
   7.72196061068558        5.69590858913194        7.40060055745563     
   7.68105905315882        3.52238737723152       0.801939052031891     
   5.47317023758372        5.38057111407724       0.616017518343671     
   3.64681773593896        1.33475203821499        7.41899619890811     
   3.74161631369103        7.41998274369860        1.24984668028243     
   1.44460340304007        1.28898511927425        1.24267219894161     
   6.81872742172120        1.13866213548874        6.96915458805067     
   6.75853304247108        7.71232900451246        1.57102807047957     
   5.22596293274979        2.19608947994372        1.48530076110182     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.099540570394     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.772491506441686        1.95988777231613      -0.798562657265742     
  -1.01553221151804      -0.393693539906897      -0.806828981457479     
   1.67943298324416      -0.950883535831836       -1.87962999833028     
  0.775795723087223      -0.299743463874183      -0.258384827954934     
  4.871500154671155E-002   1.02936943084241       -1.41154457937992     
  7.598279281798492E-002 -0.774707407198267       0.868804275686788     
 -8.618953995167480E-002  0.354486030218011       0.534414385796496     
 -3.709030821818171E-003   1.46597955058000       0.736849602891698     
 -0.689476967000243       0.781776425805916       0.666641523408855     
  0.863975277234358       2.381496296419339E-002  5.384835255879812E-002
  -1.37624169198302      -0.969585845460745      -9.645265825526143E-002
 -0.251852460316149      -0.928260771027989      -0.334257809264710     
 -0.630370042971582       0.608612978016844       0.309149977593425     
  8.980897331695775E-002  8.865920028496643E-002   2.75764250730099     
  0.863938791435853      -2.604742128384357E-002  0.119330183724703     
  0.186807233084119       -1.61157522947805       -1.02557525194766     
   1.43410682799175      -0.319173890595193       0.406659079136330     
 -0.176780787697375       0.490976048775892      -0.392648998457203     
  0.452503028143550      -0.232129423427542       0.340850090783689     
 -0.721349154859424       -1.00105840467729       0.840602374363425     
 -0.353130421528332      -0.349449072766714       2.191445204749290E-002
  5.680589737767227E-003  -1.26042167833841       -1.38285556956978     
 -0.607369296451629       0.348055749277439       0.399585933160119     
 -0.653582848973355       0.646570619383225       0.639397013107877     
  0.705823985975818       0.489386858141011      -0.710005084734722     
 -0.665795438253502       0.667537756987874        1.48062179845381     
  -1.78609604110320       0.551919150131786        2.21965565973653     
  0.466954671555490      -0.153449832456053      -0.140213068185668     
  0.145367961839825      -0.558176756913105       -1.58887632754141     
 -0.706619111415236       -1.01135162040364      -0.514835119585848     
 -0.158190401221273       0.197272391199596       0.136469863267501     
  0.142157201348632       0.647305794158606       -1.43387213959975     
 -0.169444126602875      -0.294294695054227      -3.155861325755517E-003
  8.063067445660917E-002 -0.782600811288430      -0.269584585902301     
 -1.665969014556685E-002 -2.206226658306684E-002  0.972017672221129     
  0.165398977564044       0.740793494845465        1.00924519967113     
 -0.796150932550363      -6.024698582043814E-002  -1.10289370568134     
  0.587449161197815       0.318539556097739        1.07017680050545     
  0.798275205888948       0.361443840607879      -0.977885021426182     
  0.529045418926245       0.205743771531096      -0.461711863271543     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.54405666272957       -7.59389489097510       -16.0839787049221     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.56460891020256      -0.428690514900932        10.7138926606181     
**************************************************
     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
--------------------------------------------------
  5.381814015011433E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01776993197861      -7.668362260793050E-002 -0.159112877488840     
  4.984470504065031E-002   7.87482104454600      -3.359076416407496E-002
 -4.264461865075764E-002 -4.644733457519906E-002   8.20821499456351     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.44142614417640        3.47128594783405        3.16147175102173     
   5.49268222163292        3.55589566857312        3.43970775750244     
   1.25909282478383        7.67018440642031        3.28529338019332     
   1.22545577442806        3.83448292543958        7.41815998298688     
   5.25214181808091        7.21491189058721        3.43038663633166     
   5.39749290885036        3.53803770437816        7.29481764859340     
   1.40862260826414        7.65553791224830        7.41644272167230     
   5.23654381661022        7.29378217422658        7.52538782464629     
   3.31828937322029        5.43547601607492        5.22176931904576     
   7.33900642910694        5.54187771036804        5.16723849742743     
   3.49482847555832        1.59839719552411        5.33227867208895     
   7.40153358199599        1.59935407392549        5.21238100197566     
   3.35714522769311        5.55198345698831        1.22780887611734     
   7.34587945041809        5.57930637359856       0.977727115179638     
   3.32730487727357        1.61663202210937        1.22474964344129     
   7.11255417648906        1.72909116284765        1.32127041121105     
   3.46177079202056        5.22176195760914        3.12563383875479     
   3.76691281569877        3.54557068885050        5.57999727449610     
   1.48722285613888        5.16665301284843        5.04293896339113     
   6.95432549276200        5.38975339777180        2.90798713964789     
   7.06201132883146        3.45697366588561        5.53415078193082     
   5.20097548932787        5.81664488209071        5.70538494255519     
   3.15361560178209        1.81684592696621        3.20016909561895     
   3.27729921632397        7.40503997923448        4.81458881750713     
   1.38888153010505        1.72572187113373        5.93698214555153     
   7.80021770342137        1.84417876593726        3.19806619420583     
   7.72679084963837        7.51277898979553        4.62725629820281     
   5.29538213221808        1.46099317290084        4.74793519624742     
   2.83686430326555        5.83160496517451        7.54883660454096     
   2.92317899516645        3.75771304336527       0.933050723113266     
   1.23716961051191        5.89492249188495        1.56518556067538     
   7.71067025022906        5.76007746511464        7.35497676966997     
   7.67658351912443        3.49040876713303       0.809711313171058     
   5.46535582460422        5.41755246382097       0.586140681203902     
   3.61320983071405        1.33177688180972        7.39322839811750     
   3.73809798541477        7.43044926253388        1.23568631312726     
   1.42877496129644        1.35829547748445        1.18892063602311     
   6.85330400629341        1.13659314275543        6.96110178310295     
   6.78315838764044        7.68137997539124        1.54284379738782     
   5.22523536017403        2.12755511442114        1.47352219707303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.366080926942     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.975749654622710        1.87424509824035      -0.903233873533563     
  -1.31023155578223      -0.605605140190190      -0.522622189404807     
   1.30198431986579      -0.776942032145950       -1.58593391601871     
  0.957168420823483      -0.213337944261961      -0.180271802855745     
  0.158092388973218        1.10736806447251       -1.17559509327161     
 -0.399142907259242      -0.943005657846312       0.590239317678618     
 -0.149211285381964       0.362484753477353       0.411244216691298     
  5.248897487351404E-002   1.58773629248801       4.330477550066162E-002
  0.238370639855222       0.847843447493248       0.852618337317909     
  0.779028835561837       0.101036953137387       0.244754500533011     
  -1.26755816448976      -0.567740966088354      -4.617656288704516E-002
 -0.321181881514578       -1.55152520763747       0.110413036771348     
 -0.966576463388880       0.435360753977018      -0.673213354447607     
  0.685586460116697       0.451722460125208        2.02537835721305     
  0.620127922594154       0.373080721484844       7.982463229160613E-003
  0.655292143809625       -2.05061002945518       -1.01411682385847     
   1.71145613885219      -0.276007606321089       2.261570339287487E-002
 -0.167881102597242      -2.994167919209361E-002 -0.361617730116290     
 -0.852773585362944      -0.453246888303743       0.106091204590989     
 -0.465421430796827      -0.890132012179070        1.01894700372969     
  6.328681891506666E-002  0.244069160393126      -0.277764597580969     
  0.423382533904064      -0.823802075542338       -1.08420970542993     
 -0.790401883913974       0.355575765915697      -7.367075558320191E-002
 -0.782205250798179       0.754137103143508       0.585651646401575     
  0.410262421865462       0.418292278897538      -0.870323584586045     
 -0.633794411268444       0.561202586028076        1.29042482811874     
  -1.32089105898467       0.741749215782912        1.56355003059050     
  0.489072484260567      -0.260759598603319      -0.132595296596940     
  0.299837659700688      -0.405482594115358      -0.898143760779621     
 -0.108679922630015       -1.07421097357373      -6.319309775014423E-002
 -0.783997555883797       0.267733410251073       0.285829833451748     
 -3.753419364173334E-002  0.174046834098503      -0.791937071374392     
 -0.319351716350369       5.130241799262382E-002 -0.114464888267495     
 -0.235362306057161       -1.14332318872272       0.207505815401269     
  0.172078749645353      -0.143824861872761       0.817451147385515     
  0.177660286188562       0.233083850116153        1.22190048060700     
 -0.609816170990018      -0.342074595792826      -0.547851310710527     
  0.516063429518811       0.327046104526155       0.957884068018878     
  0.713510534908787       0.660413208388131      -0.760711233143438     
  0.140723535992771       0.593049014159390      -0.297490502020060     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.7518577648992        2.97665229448489       -19.2358979421584     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.12599323112222       0.809718724652734        13.2068176522987     
**************************************************
     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
--------------------------------------------------
  5.381814015011433E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92987665856245      -9.699806537817604E-002 -2.002635591430892E-002
  5.272864929807795E-002   8.21112321197085      -0.181406070676275     
 -4.097486530758224E-002 -4.462868559597725E-002   7.88682170133275     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.488391777899916        4.24428192363098        3.00070674335027     
   4.28163673311373        3.99181385473084        3.09179693066705     
  0.454536186617493       0.130271652199943        2.92269674924823     
  0.357816602264958        4.12159033024244        6.81878273726911     
   4.17875991254173        8.00022007305100        3.10016279743579     
   4.47666039561417        3.70607312227818        7.06234514103199     
  0.318504885186614        8.07180693426542        6.59885710991165     
   4.35467997641363      -8.959093089284477E-002   7.21388796271636     
   2.39504744238356        6.37967652998088        5.05522389983887     
   6.12614411036688        6.08537539719846        5.16899027304461     
   2.27079950560791        2.04793120495515        5.09654644518807     
   6.20653938457124        1.98598868265199        4.78693292847458     
   2.30697085832961        6.03677327627538        1.04858364102463     
   6.28301614927805        6.04050007435354        1.17802132210926     
   2.43742809785480        2.01300189753217        1.12114984105096     
   6.57185839187861        1.89435722988766       0.903371055282588     
   2.37353349672777        5.84088138393973        3.02487995982225     
   2.70645975543250        4.38106897940128        5.53705366192302     
  0.547757609119048        5.76597386682673        5.17962556201461     
   5.95026224516883        5.92306894413985        3.05649393568106     
   6.17654473836290        3.94039638687363        5.20993049398601     
   4.35347098773048        6.69680640730889        5.21066523741398     
   1.89653462108234        2.50366079748717        3.23901465303906     
   2.00389328027081        8.09591874120163        4.70908675547207     
  0.462952223857934        2.18272908676778        5.64379170343347     
   6.64000750605193        2.25573187809405        2.81987387851708     
   6.75056095036386       0.126036902457445        4.60448603115701     
   4.17609753180013        2.12206548059113        4.60168966333766     
   2.14542052068189        6.62874323012260        7.12586281975788     
   1.83260130061384        3.96627596093311       0.915135312531734     
  0.264696641607453        6.46926981898176        1.29237148518348     
   6.54121263049721        6.57995790611394        7.08093583155950     
   6.55105767789274        3.96071512295748       0.815001440862813     
   4.37910702771787        5.69479443742320       0.938805216499592     
   2.93021108778699        1.80727027482955        7.02827465664225     
   2.62484825325807       0.199107166745435        1.66078529071743     
  0.549243364514003        1.46431611172790       0.756942412462938     
   6.00583368188325        1.83469788234288        6.88451189446241     
   5.85927717724236       5.886106321401477E-002   1.38378465274058     
   4.09995341888958        2.48722304620018        1.49586440627569     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.595332200828     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.40245630442187       0.251958588305822      -0.195354784673071     
  0.146970708441889       0.749936921070321       0.492457035699828     
  -1.23716560697269       0.646003933370171      -0.436410736169318     
  0.305114231727368       0.162468343089207       0.874774639656381     
   2.13399539462220       0.559684250128530      -0.792001572182108     
 -0.682078737203794       0.505133018259697       0.171921103512915     
  0.590567284945822        1.43748854311971       0.527434066141573     
 -0.165759920828849       0.134487965643326        1.82796047038692     
  0.187001915858513       -4.89673252782578        1.40588504687092     
   2.29656922941917      -0.701465164834719       -1.51973277052426     
  0.921652897214362       0.797884828158994       0.467791987418801     
   1.79789563005948      -7.421251284777970E-002  0.600474291814661     
  0.362173265383922       0.596426298617143      -0.254218771820613     
 -0.190944202372537       0.656891181455936      -0.936479663796405     
  -3.15693386150954       0.678693484477662      -0.507145738773148     
  -1.52279745267894       0.930287585012345        1.45302489103919     
  0.773442067925534       0.206758428036944       -1.12023300695414     
  0.231027525337024       0.244706578772318      -0.460149543447638     
  -1.61598930911098       0.789248308531795       -1.09772678649241     
  0.137943806165124      -0.266722915404398       0.581062031664011     
 -0.302106990803749       0.223446877104835      -0.187177377402504     
  -1.19746124752797       0.457213290571347      -0.342812611219679     
  2.518892491082963E-002 -0.740150452115153       0.165628741841791     
  0.154001682181585        1.79081756232187      -0.804999529814841     
  0.415029093587487      -1.601757634452718E-002 -0.674181762810806     
  0.551594819331342       0.278675030754629        1.31349122928972     
  -1.06466078021357      -0.125678345588150       0.628923211873129     
 -0.331983101548271       -1.44455352160130      -2.209798229708370E-003
  0.591318166117393       0.135571237059470        1.02142672467136     
  0.224592288021729       0.228793454820210      -0.149717236734994     
  0.558242264174546      -0.439785735808967       0.543618412194389     
  -1.43908742034975       -1.21746015137209      -0.604087012947989     
  0.566275166358029      -0.258782872355608      -0.608380415292543     
 -0.745819849574460       0.274963374858704      -0.428827756835883     
 -0.239901566671968      -0.240452378870165      -0.573313195462239     
  0.519124624367027       -1.19224783130789       6.457960895844751E-002
  0.363703504036847      -6.217882261669126E-002  0.146744566372300     
 -0.367974388373485       -1.13694363596507       0.293749203496047     
 -0.187375237718588       0.109173832015160      -0.183817641846793     
   1.98265974102902      -2.448599539279485E-002 -0.700282560163213     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.4885412237669       -1.29285079396482       -1.40740857455070     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.74035430856591        21.7078007318811        10.5873129116753     
**************************************************
     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
--------------------------------------------------
  5.431372259996187E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92939468633137      -8.205827388263705E-002 -1.300643262546643E-002
  5.276311670768052E-002   8.21663188628293      -0.181351954554704     
 -4.096782512707966E-002 -4.462101762685835E-002   7.88546661089324     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.473708703932226        4.24149129052288        2.99685444039074     
   4.25773255475979        4.00181729885530        3.09372258400008     
  0.449460213324152       0.117857682291288        2.93004720548030     
  0.337498640955254        4.12351522826696        6.82013486733438     
   4.16485684511098        8.01174596777779        3.09532623077696     
   4.47006826222803        3.72037014521390        7.05937851187631     
  0.323081318331087        8.06166962729647        6.59058843990159     
   4.34187513111825      -7.293001817664287E-002   7.23102029040053     
   2.39419659510334        6.40205853726325        5.06451680936718     
   6.12008750330431        6.09706074273920        5.14016674254024     
   2.27309516660772        2.05595533937744        5.09288606887956     
   6.16736914603221        2.00822867983467        4.79018875823130     
   2.30120044264085        6.05583011001748        1.04062548526953     
   6.27779480955302        6.05355333632138        1.16293151594197     
   2.45763832597701        2.01566892762637        1.13426113774817     
   6.59388502724830        1.92165928966662       0.918231928033100     
   2.37569941127847        5.89586231786952        3.00865878157473     
   2.72565970814271        4.39894151130350        5.55965746099030     
  0.506057992233673        5.77209812318245        5.19084848072348     
   5.95055175370717        5.94947654428727        3.01251091180963     
   6.15638214972105        3.94201450255408        5.22962485477214     
   4.35145698850366        6.74231867581817        5.24941070495326     
   1.83947063491780        2.47618871695413        3.22806947349943     
   1.98820264455078        8.16152026758166        4.71492231301092     
  0.462318552433929        2.22127988894992        5.63850098821724     
   6.64274511534140        2.24578017600221        2.81822841426509     
   6.72793671978358       0.143342329062555        4.61559922872944     
   4.16243980782092        2.08106815240679        4.61705994672394     
   2.09142762326910        6.63799741538306        7.08951221096115     
   1.79311743729229        3.92978594493612       0.913940347653448     
  0.273440858723597        6.43716480280949        1.28912835454077     
   6.53962548476337        6.57672128592575        7.10914336538793     
   6.56070625541676        3.99815195042554       0.803633012149727     
   4.38849116303923        5.68717558781085       0.940743255224692     
   2.92231570012215        1.81048382869422        7.03008219937779     
   2.60071013047932       0.192450337059033        1.64988129958923     
  0.520717661182720        1.42351023731773       0.779602727637218     
   6.00189149808092        1.81961059575436        6.89881996080988     
   5.84266656629853       5.199272598269408E-002   1.43449262151950     
   4.10482287883488        2.51228775036930        1.47461664573241     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.516365554300     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.37563773613508       0.416964503319132      -0.183555121385879     
  0.257035645651940       0.856365573533171       0.492277311596064     
  -1.38489990947407       0.579345200344373      -0.396740966201888     
  0.370487987344220       0.420128159026707       0.830339437755676     
   2.19649980044626       0.417498805004159      -0.576367164756632     
 -0.642207944184680       0.487807903101303       0.229755980836192     
  4.662083684951900E-002   1.56674720447649       0.515043813768786     
  5.029599326229196E-002  7.551340652207925E-002   1.71199286923719     
 -2.757393432411458E-002  -4.20472134386522        1.09775345920885     
   2.34380841259418      -0.584383982642364       -1.08324235064512     
  0.439034936911872       0.720666262724314       0.636349787258592     
   2.19530301374708      -0.445195919738265       0.726602763433026     
  0.199333656674019       0.487294403568841      -0.463238522596683     
  1.609200749497636E-002  0.884319739127662       -1.08491796754931     
  -4.09087896986935       0.488129662365698      -0.733762395472277     
  -1.69125957295372       0.604166553673943        1.15785602114585     
  0.735088084075706      -5.365897216666161E-002 -0.983856649870300     
  0.181891085059992       0.294757328867464      -0.761707134497370     
  -1.15198393537437       0.774687344556927       -1.39188054302946     
  6.437166751694300E-002 -0.519841188184761       0.647597429280266     
 -0.458490639920268       0.214723255104116      -0.420996461602649     
  -1.43940952248362       0.348145579324909      -0.669285220283054     
  0.506107732983247      -0.636227058864137       0.213599756260149     
  0.327555201019708       0.687629640216549      -0.717792019265093     
  0.441625668537063      -0.200593038879456      -0.741466567756014     
  0.493480006504354       0.558340532807599        1.28001054898072     
  -1.00380142697795      -5.086281615583979E-002  0.569505822830763     
 -0.315877639904310       -1.06854973786010      -0.357264055849635     
  0.951998476663526      -3.023544247518042E-002   1.70381033095325     
  0.500308002597477       0.418006397519337       1.902456316325000E-002
  0.612068430518224      -0.364471057854943       0.619986748946646     
  -1.37194039904459       -1.13232517380701      -0.385984324892731     
  0.414189294448742      -0.226234194129808      -0.346540963371548     
  -1.24405128235006       0.231854293503558      -0.529422394464439     
 -0.238751362030296      -0.151401942778460      -0.469908455571768     
  0.775816362584221       -1.08328923832799       5.669538801719701E-004
  0.687114511744451       9.566896942263874E-002  7.629918471739566E-002
 -0.340065942040353      -0.907852169502927       0.443445520049842     
 -0.239919014834944      -3.375301091152209E-002 -0.261914544489333     
   2.25311106727100       6.445752686757934E-002 -0.391090484420173     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.2384420807678       -8.03393452375973        5.56743153328626     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.70293404521434        23.8685791421299        9.90140256734408     
**************************************************
     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
--------------------------------------------------
  5.431372259996187E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98390202958297       6.837681585562064E-002  8.326258813643636E-002
  5.254318477168157E-002   8.24101500377228      -0.108918697034698     
 -4.078122124097956E-002 -4.441777385528247E-002   7.84954918767458     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.273998673546912        4.22204730719668        2.94090922021922     
   4.09761891580316        4.16471459000086        3.14410998201576     
  0.271358434527484       3.107338869112901E-003   2.99699054834284     
  0.147681486346531        4.21967501181644        6.91210980194322     
   4.23054329990812        8.12883861013800        3.15820928878833     
   4.40626914076067        3.86181556156857        7.13052123593443     
  0.292378366238431        8.08736544673848        6.59733735889684     
   4.26336527894779       5.909887284212127E-002   7.50787340907199     
   2.36820646563026        6.16135124029931        5.10159505309837     
   6.21299160901632        6.26444470326530        4.88264352336447     
   2.30689221346085        2.11478208801868        5.06919302499079     
   6.21176573848953        2.03053737150117        5.08080635495014     
   2.34181699251182        6.25991048562397        1.07514395331875     
   6.21884907006271        6.29770906878588        1.04505224470549     
   2.15674342463038        2.00692067428163        1.14959229797444     
   6.41957910547944        2.13718249310602        1.30745821918048     
   2.69403806451898        5.97853359248452        3.15368039623344     
   2.74878182255054        4.17855483924439        5.12061901675264     
  0.318383356828959        6.03784208357113        4.65753422216258     
   5.92178657846923        5.67805624031661        3.05372124466708     
   5.74727241583399        3.89143768394971        5.17053003719450     
   4.28145109179629        6.70705464268711        5.15431181165224     
   2.04251651869470        2.21591297714641        3.15691309635067     
   1.78886272702004        7.95759520776337        4.81830988511644     
  0.315988322757103        2.45218940397432        5.43037597408328     
   6.87944559770275        2.51642104864762        3.03905893092884     
   6.42902196728811       0.138408712514159        4.90199757398256     
   4.20573111390265        1.88322132379792        4.56764754899811     
   2.10157369920815        6.56845249754803        6.97197720190393     
   1.81859353788448        3.90792468453645        1.06697643467094     
  0.410529127647418        6.30487481468978        1.41601452837445     
   6.35608400056583        6.27185638250268        6.75052498532973     
   6.79148254828970        3.99824329077762       0.791187368002744     
   4.11068049572521        5.73088423224325       0.734571566293764     
   2.62514220827394        1.95052571221940        7.01233442021498     
   2.74262490904875       0.191738857101412        1.25092451139183     
  0.258123986358938        1.27168948082873       0.878390146005880     
   6.10896385484214        1.69536824942652        7.24369896128836     
   5.95178434746297        8.26948944956148        1.41971916539719     
   4.49086948818270        2.55429384058296        1.31928185640886     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.392943582854     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.401513843797475       0.691864768606572       0.239258680204086     
   1.04827498821268       -1.28892960651648       0.147602039468381     
 -0.262001303061836       0.134524236739540       7.360109607836411E-002
   1.18966596725928       9.353108971492723E-002 -0.766726613427175     
  9.317311820963868E-002  0.230857589691704        1.11974367790968     
 -0.600098391019655      -7.606329588311150E-002 -0.392977341107180     
  -1.00982101501014       0.808690039791350       0.586504353365775     
  0.865559221287504      -0.106216231041459       -2.50454718551935     
 -8.415367134466155E-002 -0.567079639653787      -0.860768402396795     
 -0.345023539596674      -0.830043129814733       0.308866741727905     
 -0.533283667905978       4.499601149688914E-002  0.148955199718712     
 -0.251253406134198       0.981984428722765      -0.143805435748586     
 -0.721214627039709       -1.10198607059137       3.660583401793721E-002
  0.432065789801904       -1.12821008410323       0.275454808653968     
  0.467293181514003        1.40208455954615      -0.226182607949265     
 -0.469517901236155       -1.13543027113908       -2.39572770297478     
 -0.617384220552678        1.03616442500902       -1.85485554972993     
 -0.575034809060005        1.35248093842678        1.11062759362840     
  -1.91369970491743       -1.20756916226946       0.199753148634034     
  0.550475279353002        1.11276552912260       0.189569381503545     
  0.933429578000894      -3.589266126665697E-002  0.845643722968562     
  0.960950018539077       0.370121994254803       1.981733279773640E-002
 -0.661594422142368      -0.461946569177150      -0.271646124010447     
  0.945395819921356        1.83226328730654      -0.643131547933647     
  0.320615638404239      -0.705402336991786      -0.283269152232249     
 -0.624464047188969       -1.36735163812215        1.00395956380690     
  0.909715443685261       0.447363266397606      -0.930648395122854     
  0.194415225595638      -0.904286800948019       0.406048180894657     
 -0.579160074250792      -0.700435942418350        1.01626994318366     
 -9.415841657840304E-002 -0.213085290685762      -0.458692375894441     
  0.333742307884932       0.639039499443210      -0.245799228239288     
   1.02326260745315       0.245080947018581        1.46032865832759     
 -0.662967123050993       0.512076718610755       0.576863716661491     
  0.545552944744753       0.715489935478135       0.396819955784026     
  0.412714913326705      -0.381869303804158      -0.165664572575320     
 -0.413233075935313      -0.763883993901461        1.47350392691734     
  5.534468057171223E-002  0.250726412314792       0.425597566750519     
 -0.729891814105489       8.900302647820957E-002 -0.811914771595875     
 -0.318018808600286       0.324834626791923       0.646213845199941     
 -0.181991049560201      -0.294355074601057       0.290090738460051     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.52329027055493       -22.2352247040699        4.01699430727697     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.44637471205155        7.29718799748759       -14.0423319583740     
**************************************************
     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
--------------------------------------------------
  5.431372259996187E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99074819157061       8.060877498164987E-002  8.904558376592772E-002
  5.250747951919676E-002   8.24282148860129      -9.979022322373604E-002
 -4.076074424718657E-002 -4.439547088220346E-002   7.84560778609094     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.258042008297848        4.22027209264285        2.93928812957824     
   4.09361428457917        4.18171440466881        3.14395614020908     
  0.250054246949211      -4.775693444326409E-003   3.00373317963730     
  0.139309146092115        4.23375055134862        6.91670650918175     
   4.24480825977931        8.14223805910735        3.17144830643175     
   4.39641453010077        3.87406306535292        7.13757938567048     
  0.282666403018096        8.10185215774811        6.60322900421972     
   4.26202792839016       6.802724592553988E-002   7.52105255691226     
   2.37048597721916        6.14477289424610        5.06462997839198     
   6.19471494902618        6.27533208563659        4.87783130473335     
   2.30065693634827        2.10903908416132        5.05134158875070     
   6.22666929216471        2.03485886000729        5.11650011439618     
   2.34038345402814        6.26089559053862        1.09929444219015     
   6.21547667780773        6.30587057488364        1.04403254748687     
   2.12749185165428        2.01372186672718        1.14456362949785     
   6.37488456744566        2.12893899786509        1.33289539712562     
   2.70796513584519        5.97571892166087        3.12455526912642     
   2.72087008830014        4.12771995525881        5.09180467822029     
  0.329696948283579        6.00662786795273        4.62691084875670     
   5.93111105911736        5.66471393039866        3.03704896163497     
   5.74299124656165        3.85161490418787        5.18740148358236     
   4.31245408818865        6.66548388827770        5.13464218546164     
   2.08371473645808        2.21038700534120        3.12440228614064     
   1.75760407164606        7.91479965398013        4.84038998716012     
  0.304772308754206        2.44749370723088        5.42097836392430     
   6.87172900836856        2.47897434186773        3.03254137908330     
   6.46200334516951       0.137614504693138        4.88959816976693     
   4.22748367017389        1.91564946665478        4.59281796985423     
   2.06684887132255        6.53741219388202        6.93236195199888     
   1.83832316285308        3.92670813479366        1.08013572730474     
  0.415080372175129        6.34792796565852        1.41171616940294     
   6.41164132801479        6.28667327393982        6.74325515222262     
   6.76106380370004        4.00952796453514       0.840247371198757     
   4.14607872105720        5.76004755793281       0.727924615878369     
   2.61139827225969        1.96534805623463        7.03912623422327     
   2.73832268070618       0.221890134249758        1.24795120792883     
  0.199959587273044        1.28502929604479       0.886051264125343     
   6.12450809816828        1.71739522283606        7.22750703065303     
   5.99021565463657        8.29418694113214        1.43941142323357     
   4.47538541074629        2.53304313081699        1.34954835715185     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.186173242444     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.289760967179332       0.553446949597345       0.278199507745479     
   1.15342019131862       -1.64268997981574       0.206392626641898     
 -0.185184381107657       0.182514703907955       5.174684459358744E-002
   1.09675554495871       8.424092932712110E-003 -0.729954565100610     
  6.585100311220173E-003  0.433515708221284        1.15200151991987     
 -0.669454715237839      -0.207557438225837      -0.506886137236917     
 -0.895800754030578       0.531618821278907       0.670945697585257     
  0.763222471216176      -3.586302036661976E-002  -2.56311580127886     
 -0.329033391888534      -0.834737013095813      -0.215530081708484     
  0.271653971445210      -0.956482970657615       0.186078295094770     
 -0.373754508847304       8.043774240733589E-002  0.317076240996489     
 -0.301675287059971       0.680375219243379      -0.397316489425802     
 -0.534321985133878       -1.06000885879803      -0.506285608347910     
  0.537205678527388       -1.07832012315292       0.285905310426996     
  0.485343385736323        1.47952212033324      -0.169043473786308     
  2.031415267875727E-002 -0.878416073639453       -2.85958327738854     
 -0.685084163442994        1.28157807238441       -1.81513519596316     
 -0.442210412604144        1.71532056054993        1.10795999525514     
  -2.48800407012704       -1.32226441571904       1.577318389733151E-002
  0.547297338624020        1.19297556296666       0.435779348108262     
  0.973396627241519       0.584270401703087       0.907475766194872     
  0.955077348544236       0.589201338828827       5.350143102602015E-003
 -0.838349761194152      -0.544682168567670      -2.348755242132744E-002
   1.16751480488780        2.44422292937952      -0.951547730546302     
  0.455065466875816      -0.639672766477013      -0.293874346290534     
 -0.470841802281393       -1.04663482771593        1.42375199305403     
  0.727619012509386       0.487210979195082      -0.836891720070215     
 -0.156315320998242       -1.41475302995480       0.292604224931923     
 -0.391161505813362      -0.762378939290904        1.60348651948048     
 -0.232859133611706      -8.681855253375254E-002 -0.535677976406221     
  0.308775748310415       0.342474453033960      -0.229475195301380     
  0.839070945818843       0.167917489956293        1.57056166503665     
 -0.466401719930743       0.135424002494843       0.283529822269519     
  7.827759963910645E-002  0.836619671863880       0.356304634438713     
  0.379015048324904      -0.451894903074609      -0.423932367143555     
 -0.355831927616379       -1.22434459593470        1.39120248331081     
  0.346065256081925       0.342231848036666       0.383618881820640     
  -1.02514647551565       2.086638302520954E-002 -0.529109045818997     
 -0.642504674267446       0.402469409256839       0.603788064571151     
  0.112594774882321      -0.300447047616128       7.479651393231998E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.39753832493477       -22.5151989568844        2.59592139834972     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.22120813317661        8.24136350021987       -12.5695760393904     
**************************************************
     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
--------------------------------------------------
  5.431372259996187E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99717615281266       9.339713423152801E-002  9.316323079568423E-002
  5.248038565632940E-002   8.24470057471592      -9.224197737176540E-002
 -4.074464721507594E-002 -4.437793844177193E-002   7.84250943735375     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.243563226784398        4.21676433961496        2.93790741687838     
   4.08986229249546        4.19720365355265        3.14232505188855     
  0.227944749957511      -1.170451205030825E-002   3.01111597804906     
  0.133963651714919        4.24840406773100        6.91982346338479     
   4.25794589967080        8.15724808030023        3.18435727946706     
   4.38446672178737        3.88656568583011        7.14193582121190     
  0.273800810764896        8.11817767179642        6.60967198895992     
   4.26294190857996       7.753951579750613E-002   7.52986189008851     
   2.37284814002889        6.12747203371934        5.02477462608426     
   6.17731797152910        6.27999465975698        4.87406907760004     
   2.29234554430426        2.10563254392972        5.03496155245929     
   6.24089179695819        2.04395433751837        5.14808385521324     
   2.33773740236613        6.25787762501182        1.12036719205341     
   6.21478865576172        6.30950975780396        1.04293099857766     
   2.10182869880971        2.02576880598783        1.14084613391394     
   6.32908082795583        2.11957916223208        1.34344140561091     
   2.70980973104189        5.98928079054880        3.07885052383509     
   2.68634251535309        4.09936747646630        5.07928752303315     
  0.317448184647667        5.95636699295797        4.60125770541709     
   5.95026671998477        5.67069940049718        3.02184406946108     
   5.75044966015558        3.82170271728058        5.21127268232486     
   4.34199596772450        6.63208644699645        5.11364410511122     
   2.11180739564957        2.19972385204373        3.09061469929196     
   1.74307048876401        7.90525075070019        4.84618742451372     
  0.297218456285487        2.43584284883741        5.40351147499201     
   6.85933788366820        2.42600508337835        3.04574046076703     
   6.50354071416364       0.138885773392501        4.86642188701257     
   4.24451111037226        1.92466488705946        4.62148677011657     
   2.02911511129169        6.49301045444474        6.90147764555319     
   1.85490203267237        3.94688829853229        1.09030682710784     
  0.417149016425405        6.39857599332380        1.40288719252232     
   6.47811935157792        6.30739652216968        6.75795668184016     
   6.72049354401400        4.02498527222785       0.889983153763910     
   4.18515192080333        5.80011483845042       0.723653416635409     
   2.60793462041844        1.97246130631077        7.05974845749488     
   2.72777793821549       0.236922427526544        1.26394829729302     
  0.149736129576905        1.30133991376564       0.898623064813387     
   6.12302473934881        1.73714198044184        7.20437834899147     
   5.96561830400327       8.367833074619116E-002   1.55769768864242     
   4.46086596463494        2.51145000391390        1.38001519699054     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.338233201299     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.472901026317821E-002  0.244048552469311       0.224134157969432     
   1.26899200065178       -1.88078242459521       0.196418628031846     
 -7.168008151304077E-002  0.353265122025467      -0.109129357938474     
  0.961642270870856      -6.003455472310303E-002 -0.626336867317829     
 -6.791446993060518E-002  0.681911068148170       0.979559645893188     
 -0.683649886641481      -0.312886704888557      -0.439686984448301     
 -0.722220912563974       0.320934357123072       0.776339922754676     
  0.519688770551734       5.051882302464394E-002  -2.31839069286667     
 -0.703952547708167      -0.605518194249751       0.299806754623702     
   1.11613871117629       -1.00430059359694       0.279867961155953     
 -0.249741809703017      -2.111996055794357E-002  0.379404977011088     
 -0.238663940609009       0.164390888243164      -0.777298607935525     
 -0.441755052492287      -0.879370043400107       -1.02775896200744     
  0.684030926734087      -0.887816565687297       0.321406488653571     
  0.546848076174218        1.23449775573328      -0.121240874416374     
  0.760796827758734      -0.615586379799690       -2.54471570200457     
 -0.613473543736684        1.23069791482213       -1.34283296827397     
 -0.221533250422847        2.01226660293886       0.922794123642535     
  -2.42493916722189       -1.20730645926943      -1.083608324350628E-002
  0.363209211187232        1.09601887032659       0.751485389973111     
  0.853055021085046        1.25623422795674       0.907903869165549     
  0.494550734472461       0.617956620018475       0.109971907446288     
 -0.909462370638930      -0.453424910206807       0.340393531148814     
   1.28000588049626        2.29549504771576      -0.983188744331369     
  0.628110300363511      -0.504253393090999      -0.180095042364785     
 -0.408188173034689      -0.638534913534522        1.35506388341207     
  0.431392181057179       0.451335276038596      -0.550697005891274     
 -0.555675815991392       -1.57588776676664       0.207172247710700     
 -0.244835082435086      -0.779107896192684        1.73235677693454     
 -0.315717935358189       4.401704211346629E-002 -0.592141829261714     
  0.328516374689921      -1.951653055930535E-002 -0.240455685167445     
  0.541909206515273       0.126130869112152        1.20970322163405     
 -0.216643679912348      -5.394939923625766E-002 -9.720110135754813E-002
 -0.420768665897388       0.790293138377781       0.266345922883670     
  0.317220325166925      -0.462099617930658      -0.607901173196833     
 -0.193486618030673       -1.40062047102287        1.07144637460216     
  0.630179417771615       0.403886241379517       0.164042495411465     
  -1.18249247124013      -5.938320122804434E-002 -0.219034160767195     
 -0.978624509622784       0.216315997480719       0.426890765307401     
  0.104080714526297      -0.180394258780766      -0.109101544992244     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.14380791494741       -25.7378766923301      -0.318988071100016     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.20069079582600        8.21172353397374       -11.4674046454324     
**************************************************
     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
--------------------------------------------------
  5.431372259996187E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95511453494681      -3.066576814947002E-002  0.181989936728589     
  4.985922729259491E-002   7.92544950157160       2.548726243983302E-002
 -4.296379089649299E-002 -4.679496812313304E-002   8.26964910974178     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.90853818655215        4.00392116570930        3.14773452884161     
   3.84989800874688        3.59963712060188        3.57329576224492     
   7.90317623138161       0.116296887145829        3.39704788922718     
   7.81546146380684        3.84311886083811        7.23512733453360     
   3.92048935068864        7.52005962459896        3.19050669048825     
   3.97778366341310        3.67839272519714        7.69406872040869     
   7.80826548843421        7.78941290629834        7.59243568549910     
   3.98943297726843        7.77839118389112        7.54920727214539     
   1.95335489422469        5.74378569901323        5.28333001224514     
   5.91237702852787        5.83081022884994        5.33682403134917     
   2.01875356179067        1.73279187362194        5.37229663891477     
   5.80315335452709        1.77295065837337        5.44296525759327     
   1.92856018424964        5.79852500376618        1.05052032170617     
   5.89122820003784        5.83446145932899        1.27447548311085     
   1.89372445305103        1.98875288063388        1.10478108492268     
   5.85152627266458        1.93063605418638        1.32389671687145     
   2.27652408495414        5.31214988651534        2.96386250963558     
   2.15220036731730        3.78162617272252        5.51757351314218     
   7.95302280925518        5.33489234930009        5.34478171514732     
   5.58458076837965        5.52836321648046        3.12035647921380     
   5.58461058541721        3.78836433835503        5.51096988218758     
   4.00480349836744        6.09366762677919        5.45638388656185     
   1.48535137603576        2.10938805831311        2.97720440780232     
   1.76292302788766        7.78538223419307        4.68274858736211     
  1.376185147853261E-002   1.82660923158407        5.72276096835347     
   6.21649033119793        2.23767748660539        3.45638113202281     
   6.43052191984308        7.63480413228677        5.45442390947577     
   3.75659211361870        1.47963844272933        4.56820695131310     
   1.50716180297857        6.34740486002390        7.37956343236406     
   1.46093959938105        4.05443387445273       0.685359884473420     
  4.240368895693191E-002   6.27087219454279        1.48615743853580     
   5.88257241034097        6.01451368518278        7.62364427732692     
   6.00204371153319        3.82490008055695        1.18641598346056     
   3.78150015955932        5.46653336258583       0.822655248719440     
   2.64178089981567        1.63552001838548        7.45002176909027     
   2.56029746027135        7.50634193327187        1.24050748401412     
   7.92141715364748        1.62092806694419       0.847444681642485     
   5.43523711545152        1.58075792326486        7.39300877902308     
   5.67079595059316        7.85592249299286        1.47139550654491     
   3.77809571862602        2.07546481517422        1.62953091208330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.816201963513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.110717585820890       8.622042150529179E-002 -0.122486504083073     
  0.732462697005320       0.815767235532970      -0.911159423206250     
 -0.128902798291686       0.283027545760321      -0.325187217541983     
  0.241997206636847      -0.208112121751445       0.245135278218378     
 -0.614390219338667      -0.222110968744598      -0.208032025778914     
 -5.543508526277505E-002  0.184153826189677      -0.955068189290231     
 -0.870073173158227      -0.122739927927970      -0.343261015984058     
 -8.663801954178646E-002  -2.57121401733947       0.442522758375492     
  0.458540068369169       0.937379851598196       0.106468290111133     
  5.245176967878742E-002  -1.47331655275186       0.531729213612381     
  -1.24253492353980      -0.253861265812975      -0.741264078903035     
  0.605025601669958       0.237771698166880      -0.788446091418308     
  0.293665828931852       0.797326055359612       0.395754847352540     
 -0.114578680651655      -4.061503989753450E-002 -0.243049588497615     
  0.383832671692895      -0.776129722597867      -0.154764994237369     
  8.070350153513653E-002  -1.04563603144532       0.337171829442393     
 -0.776242029915986       0.490798551869764       4.969726766667518E-002
  0.456591122181264       -1.08387662106536       0.482029861554965     
  -1.27790837179883      -4.596524421390811E-003 -0.730101000126473     
  0.249988996809514       0.550885803398565       0.822369977614388     
 -8.893770298013785E-002  0.474260320458528        1.02072411244548     
 -0.438124138583977       0.439943595308113      -0.180877875252978     
 -0.863939043352477       0.325547989093138       0.129489576410376     
 -4.095229881306526E-002 -0.222727360138365       0.533254346590870     
   1.17290417574617       0.632620713436565       0.386183892626158     
  0.443709666978666       -1.22011549294454      -0.172751957565400     
 -0.504140066052760       0.811775560998926       -1.12555466954889     
  0.356683614931240       0.229782632240517        1.58609028925215     
  0.867247539507403       -1.34931925328252       0.324892854552820     
 -0.437911385566958       -1.05514243497446      -0.693585324965047     
  0.230182005964853      -0.196633593125627       0.277915532520924     
   1.28405257431237      -0.500266921603988       0.202491380539852     
  0.776398485234379       0.160491298585504       -1.13924584013560     
  5.814019595186563E-002 -0.198483184841002      -0.379301378703375     
  -1.83244614950657        1.05735022734686      -2.554685162876681E-002
 -0.691780764519929        1.84527428021701        1.00380686738522     
  9.238520039775946E-002  0.376676440520839       0.567942643618686     
  0.756091501936863        1.04712724189832       3.439162782536993E-002
  8.156625834881863E-002  0.175627755812672       0.158442178591030     
  0.554517832858252       0.605542415287908      -0.399500288967545     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.1697186307431      -0.803139720051019       -49.1829719156230     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.87740636003967        3.78092562763346       -2.35887553387100     
**************************************************
     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
--------------------------------------------------
  5.319100324569277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94814559091098      -3.499678836766772E-002  0.174907832692750     
  4.994425803406019E-002   7.93178816848696       1.675630324451548E-002
 -4.297617963324111E-002 -4.680846159120911E-002   8.27203368763048     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89874112033035        3.98652288634400        3.12698578609272     
   3.84621875614124        3.59855426286328        3.55803576530071     
   7.88740078929423       0.123306402203755        3.38098376181606     
   7.81411984329098        3.83529539211710        7.22056576255216     
   3.90308977873916        7.51851499434799        3.17901672266111     
   3.98481443828012        3.67355614889731        7.69127471572443     
   7.78685023382062        7.76774671922016        7.58768697650602     
   3.99403864491516        7.77854424415508        7.53339232934457     
   1.94201153854762        5.74941161438533        5.31086035606360     
   5.90247943589407        5.83492153346380        5.34158952453566     
   1.99172224922597        1.72548870246375        5.34406005206102     
   5.79462130744629        1.80266767238656        5.42678915969450     
   1.91863089727386        5.77437962996889        1.05937270650855     
   5.90195170995951        5.81192879855889        1.25319072336964     
   1.91812301570825        2.00069064056118        1.08542646202262     
   5.84537117616152        1.94347898569986        1.31408624028676     
   2.23519306295039        5.32074638310973        2.97415862668845     
   2.15002382111431        3.78051831219184        5.53080946222526     
  3.094179406440296E-002   5.33251450778717        5.14698566759222     
   5.56626111641629        5.53823954694862        3.12617759232237     
   5.58127613984883        3.79737075249919        5.46137101693805     
   3.97329429494864        6.10845500059725        5.44410229877903     
   1.47690112313264        2.16511455613671        3.01817958185290     
   1.74741216950447        7.79736911335495        4.68454726635150     
   7.89806542288771        1.81920385263470        5.86935209421399     
   6.18555481745997        2.24845012108803        3.47793638656287     
   6.42847366431347        7.65399958687583        5.47450299706563     
   3.75930535311698        1.47470153517733        4.54315469957684     
   1.48379743253257        6.31007423657731        7.35530550206260     
   1.45718594492768        4.01161317144604       0.735102302981131     
  4.116727947477388E-002   6.25749600296662        1.46132500992045     
   5.86551069161696        6.03806409103724        7.56825046790492     
   5.97713651098829        3.85366768107452        1.16762543055882     
   3.70241076576160        5.44048640963669       0.818165340099307     
   2.64286752830903        1.68636651213740        7.39790791776139     
   2.56617494388747        7.50628462005856        1.26652772287794     
   7.93101784432701        1.60624260664303       0.850872867274055     
   5.39821688972130        1.57776474196419        7.39616383705196     
   5.66470128659836        7.84876750148487        1.45401623416895     
   3.74138112170960        2.08406137746851        1.61290725038250     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.607884921075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.322145801130866E-002  0.277478100880187      -2.052861233195849E-002
  0.475281701677522       0.954017031342198      -0.897501119924250     
 -0.115558820927467       0.213047584892174      -0.437677312892243     
  0.408665666961677      -0.259511820537546       0.303497807015831     
 -0.388951235337952      -0.359449921884199      -0.236639958969010     
 -0.274667278570914       0.214883258468633       -1.08538997505813     
 -0.797642759014906       9.156258411330888E-002 -0.219204912129820     
 -0.456487689513084       -2.25349005697405       0.565834108081251     
  0.569299157316637       0.678188764271013      -0.161480849862729     
  4.567950601060077E-002  -1.22718539934238       0.351032273629570     
 -0.984043478648408       2.665947474932608E-002 -0.759687983024491     
  0.497088622102215       1.480464310995577E-003 -0.610304768054920     
 -0.126363455577518        1.04656920255040       0.504478200498592     
 -0.340662155065345       0.545032865638196       5.238729392378033E-002
 -0.288681267737468      -0.932184623171186       0.219907794254420     
  6.309585526087806E-002  -1.29477214465489       0.339027706426710     
 -0.596340448133148       0.469504009801592       6.689985559726123E-002
  0.484611911123769      -0.751156987103865       0.450538255162644     
  -1.28550937364584       0.206652772295467      -0.595096364186225     
  0.271374698786935       0.554597315084388       0.649883610551270     
 -0.132873298090172       0.688190672950930        1.30324836213323     
 -0.618703807522692       0.381340689042058      -8.799377414635050E-002
 -0.743093131327218      -7.682239539768201E-002 -0.170244751321487     
 -0.133344924467699      -0.381441759782506       0.568010511454524     
   1.51635990636243       0.530959488572828       0.504356560726408     
  0.450997902003365       -1.36692970269998      -0.407089455369795     
 -0.554100781254573       0.362168117723697       -1.34496201713852     
  0.142367311712222       0.284726471672864        1.72467589950595     
  0.837115121857234       -1.21064562526499       0.452826178821096     
 -0.598699331597200      -0.583194692239563      -0.918987365621531     
  0.250784304201473      -2.543625060904982E-002  0.345105443187946     
   1.17130960077845      -0.702921947099783       0.458335166765398     
  0.817496671273704       5.196250501041399E-002  -1.12680503268783     
  0.921492435003702      -0.283169885338948      -0.501519150631474     
  -1.67194229654218       0.448497358593573       0.206057465639298     
 -0.944011054865425        1.63384281165052       0.541922348056462     
  9.943156330314500E-002  0.326469795490742       0.502735782214123     
  0.998272773036916        1.17325451616857      -0.262814703205236     
  9.078824197873285E-002 -4.503713386331020E-002  0.108468101106701     
  0.985006082336919       0.601302314142889      -0.359323622698955     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.5269024232443       -4.41419846196456       -53.5819870105732     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.08317610550531        4.42409653526401       0.731974559281119     
**************************************************
     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
--------------------------------------------------
  5.319100324569277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94144793039678      -3.905141896925722E-002  0.167919650163598     
  5.004168048091342E-002   7.93947498261600       7.271786821783539E-003
 -4.298510082000790E-002 -4.681817830013729E-002   8.27375083322409     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88862223370116        3.96943871053187        3.10739632902321     
   3.84468029969011        3.59984509902657        3.53952515448872     
   7.87169872792694       0.132390693631168        3.36348220168272     
   7.81447633344897        3.82740914739441        7.20503145257817     
   3.88623526202982        7.51919540706674        3.16830708451355     
   3.99122111735029        3.66977439572900        7.68670628002969     
   7.76642279914227        7.74812870628523        7.58042127489253     
   3.99800911485853        7.77564466265897        7.51692839029174     
   1.93305036337015        5.75781034346925        5.33444558437827     
   5.89719792682892        5.83650588442108        5.34649890169385     
   1.96168227346753        1.72010852422470        5.31370269403464     
   5.78803649683126        1.83248960136857        5.40756151935614     
   1.90573467895332        5.75654428104747        1.06874049013844     
   5.91063041297667        5.79380102898901        1.22940414587742     
   1.94483499997928        2.00794554787675        1.06900660787800     
   5.84054204423085        1.95201146954443        1.30586934007312     
   2.18394894715822        5.34040065483455        2.98586073853752     
   2.15676626526287        3.77272693380772        5.54901523948011     
  4.695953284378876E-002   5.30146757902838        5.12074674109343     
   5.55466435598953        5.56021996405557        3.14097782188211     
   5.57318936987061        3.81690803248683        5.43405619679320     
   3.93114531366757        6.12464455843230        5.42529693485386     
   1.46204384731819        2.22262886547854        3.04919186918436     
   1.72922246010985        7.79674183796477        4.69557216842707     
   7.85062799625080        1.85132277745837        5.83877715540041     
   6.16198144686805        2.23958101707178        3.49307703223635     
   6.41924218038126        7.68042713722993        5.47557825641151     
   3.77092937464807        1.47594935019389        4.54124068025594     
   1.47252264936557        6.25574843007883        7.33547396884232     
   1.44434388213614        3.96187918473235       0.778652302747675     
  4.874467092244874E-002   6.24594510859146        1.43800584994279     
   5.86552201215987        6.05238800013513        7.52076905558943     
   5.96547888932939        3.88414496048927        1.13071881620902     
   3.63781389365122        5.40802244519397       0.802213688491265     
   2.62425763084566        1.74368217759601        7.35209716660317     
   2.55763395273622        7.52825096480644        1.30201694109424     
   7.94446312280634        1.59938634743293       0.863041604345679     
   5.37709765663174        1.59159188047841        7.39070324386010     
   5.65971616137255        7.84488015425214        1.43555260845834     
   3.71807555788978        2.10165283406662        1.58869157257642     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.594424978764     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.062434296928539E-002  0.476291869430794       3.649617774617082E-002
  0.190512717442793        1.06088168990129      -0.759749133616504     
 -8.864132637809333E-002  9.506167303836091E-002 -0.518045732742553     
  0.560369834104517      -0.308696832223736       0.394944119735300     
 -0.153042948756049      -0.414604911519421      -7.947447892694251E-002
 -0.452213552120071       0.143907908058823       -1.34213048876849     
 -0.597495605337788       0.313878953074064      -7.007719600081262E-002
 -0.702728094980786       -1.67264526380821       0.588150708160175     
  0.539225063501130       0.289144592629329      -0.475355773246972     
 -4.362785738004424E-002 -0.931486212883029       0.114301129062957     
 -0.652385310486163       0.300965373624382      -0.625163637353698     
  0.324907226832812      -0.233281152915576      -0.406856942508693     
 -0.633553429628691        1.06731828329505       0.602559327456672     
 -0.461620723777329        1.11385635001192       0.419586192948500     
  -1.06335450306974       -1.13809939036983       0.309312249262635     
  0.133459628410494       -1.34712923129639       0.282344981607604     
 -0.290736204134360       0.368765919020151       1.598666738294708E-002
  0.473325551064992      -0.320132809505456       0.298585499296772     
 -0.934109380149643       0.418562337635035      -0.369613625490967     
  0.242600976675943       0.454627087749757       0.408958797953688     
 -0.137558893378893       0.880958532251341        1.38545417378134     
 -0.800132741829543       0.334032777858988       8.336817472070077E-002
 -0.484585135465894      -0.518045415475739      -0.152579877269613     
 -0.235333381582926      -0.333856356620651       0.505661945661514     
   1.63665418491441       0.345417961150289       0.549851299242113     
  0.455585557002242       -1.33202714716027      -0.594215397669655     
 -0.527873792172846      -0.154342673443749       -1.38851229606731     
 -8.826462599830179E-002  0.288542733208255        1.64947004114993     
  0.637284784067046      -0.888092624301969       0.583966948611290     
 -0.626524757485042       0.245608221927696      -0.999112207484176     
  0.100646026821064       0.145651577581737       0.326159242728186     
  0.996526025498615      -0.717562903180545       0.535589728793175     
  0.832385954193429      -0.161285986067112      -0.983623317409383     
   1.64543578857187      -8.796791525797840E-002 -0.415892735395213     
  -1.34879467910670      -0.307498438043378       0.431350027611922     
  -1.08306782937493        1.18183913013368      -9.624010974524909E-003
  8.386537171483932E-002  7.757226180001270E-002  0.331349835921666     
   1.07385750642042        1.00614127418045      -0.433150744218536     
  7.498484782517231E-002 -0.329107351074617      -1.254879050255824E-002
   1.39150213370862       0.603071590215415      -0.208259281071227     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.52675700783891       -10.1126249323348       -56.2738601466890     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4468751775125        3.83430616570958        2.44905025341684     
**************************************************
     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
--------------------------------------------------
  5.319100324569277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93256190496810      -4.620730360282690E-002  0.160562542313533     
  5.013622857260113E-002   7.94754115083624      -1.191892750889219E-003
 -4.299113890512183E-002 -4.682475481479870E-002   8.27491304084510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.87684071520431        3.94953208471831        3.08973794510103     
   3.84222144243197        3.60180101032649        3.51980853187120     
   7.85441809735737       0.139579703710128        3.34508763949307     
   7.81321224308303        3.81562511684071        7.19083863465790     
   3.87002989269324        7.51743292103253        3.15955396766929     
   3.99611433036523        3.66446839966753        7.67928312680748     
   7.74305719750237        7.72505140309792        7.57131040479153     
   4.00039291053346        7.76613851986493        7.50134203324461     
   1.92540228145032        5.76654038666056        5.35580081423982     
   5.89075726233215        5.83153816807956        5.35068248252622     
   1.92829213995048        1.71683056753928        5.28153325489419     
   5.78132940641152        1.85884366335920        5.38615020974263     
   1.89025814409860        5.74538905022412        1.07862660742215     
   5.91509471121570        5.77982996681417        1.20868026630460     
   1.96437420372257        2.01057338299796        1.05354340577240     
   5.83634359844204        1.95344229859091        1.29998921030903     
   2.13072209210656        5.36952172929721        2.99869353957899     
   2.16986854176621        3.75998722699534        5.57454498152599     
  4.916726653522757E-002   5.27750219717141        5.08975307370073     
   5.54786581401075        5.58741644030188        3.16023881710397     
   5.56364163288751        3.84340711836869        5.42910033874543     
   3.87881625239191        6.14269127606451        5.40745171023031     
   1.44282749191738        2.26994943478545        3.07662085262432     
   1.70660417901681        7.78439963428674        4.71641355688574     
   7.81910526434257        1.88481285112187        5.80984038287278     
   6.14602621226033        2.20909815454715        3.49905622633551     
   6.39780832719827        7.70807717945518        5.45808579062027     
   3.79092521499243        1.47932993495690        4.56022214215810     
   1.47504395180561        6.18719490027923        7.32839086007496     
   1.42234288813608        3.91480668389256       0.810502983665079     
  5.974626222920229E-002   6.24054818182599        1.42021412104624     
   5.87491874415617        6.05279674740338        7.48201412139401     
   5.96574486052819        3.90869159361912        1.07975543015779     
   3.59682475991742        5.37402353276554       0.778135413948658     
   2.58351058425525        1.79791704838776        7.31052329271092     
   2.53252503222072        7.56706658786923        1.33880609469586     
  2.634877576426363E-002   1.63785720476805       0.718455356611948     
   5.36939331745105        1.61855551551934        7.38279652799182     
   5.65334599846582        7.83375064873495        1.41525280946960     
   3.71331376734391        2.12624492261410        1.56334028303496     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.701528657024     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.917836093090883E-002  0.691060061979145       0.115333080242961     
 -5.667282105022058E-002   1.06791598877364      -0.505812611822063     
 -6.962733601848756E-002 -5.394156340883102E-002 -0.494641146037174     
  0.666481561630621      -0.325794741254920       0.435847108415487     
  6.430987460926314E-002 -0.341421066723622       0.214188045074737     
 -0.594844775882788      -2.803115394667900E-002  -1.70745207911416     
 -0.297127504544687       0.513146045371376      -1.864234274865760E-002
 -0.801151754030130      -0.972140536361255       0.503797103855245     
  0.381006336066993      -7.920486836848005E-002 -0.820356648889384     
 -0.106654651986189      -0.600525492779115      -0.144215614327751     
 -0.290873952161338       0.544601506008967      -0.359314669816209     
  0.184664635239950      -0.485785954416538      -0.141944464728319     
 -0.837535902976982       0.918826426555592       0.581824183213633     
 -0.530935758247870        1.55077354835738       0.700878285475002     
  -1.58842652308033       -1.36117980205380       0.276377279237603     
  0.208105274977475       -1.27132694514674       0.185259244770191     
  6.468276913716559E-002  0.206914001156640      -0.121328462399155     
  0.441708067872434       4.482772080251301E-002  3.098390254029340E-002
 -0.509278757340887       0.574184831830400      -7.638153155216167E-002
  0.180559503129560       0.275229358928121       0.149686071513056     
 -0.147391628349038       0.890137160722188        1.26674941093165     
 -0.794651603820323       0.274328515836412       0.263556329877952     
 -0.119032643861509      -0.931852378998747      -3.659366555476875E-002
 -0.325242489727957      -8.565594000206631E-002  0.390140222532567     
   1.56575629643292       0.113844251029839       0.520078630544617     
  0.438107872560790       -1.11962039654326      -0.711703159922008     
 -0.429031151289392      -0.599185412097317       -1.23372733359043     
 -0.335885238503839       0.262968541053178        1.38272124812297     
  0.299177930802726      -0.439946264219053       0.737807648531125     
 -0.543933920163191        1.12602187086425      -0.930878718545519     
 -0.228743867288569       0.266262013342049       0.228840917442304     
  0.804250772113311      -0.598696772148785       0.557232521012368     
  0.881043219669122      -0.347158018911564      -0.732083111118890     
   1.94946350158302       0.366651227485210      -7.990598490651814E-002
 -0.957883623264517       -1.02979571108651       0.718801788640881     
  -1.09374432920927       0.672429232909859      -0.510004759181300     
 -2.158221417593335E-002 -0.250854404740882       0.145064818663618     
  0.987194913802028       0.594819967934773      -0.559854281904566     
  4.509823544796210E-002 -0.596357614269574      -0.161737348263930     
   1.55448342829908       0.585799112517241      -5.565908601769316E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.38103688313408       -14.5888603203400       -58.2891765749429     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.7088351907232        2.53554016284279        3.08663058275989     
**************************************************
     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
--------------------------------------------------
  5.319100324569277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92412127787975      -5.167059692780709E-002  0.154391704312040     
  5.022978477913387E-002   7.95562351356885      -9.443536489489091E-003
 -4.299308291251271E-002 -4.682687217367038E-002   8.27528722242121     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86465298622104        3.93313689983893        3.07298192912706     
   3.83992893538738        3.60716723325052        3.49978195311071     
   7.83703397415053       0.147539864070704        3.32720531561744     
   7.81241064093872        3.80419151642153        7.17780791741674     
   3.85451409854614        7.51656941765078        3.15106916430949     
   3.99959578525563        3.65772734420851        7.66814685890142     
   7.71941465090905        7.70395376933749        7.56112164245216     
   4.00162283637058        7.75601579933849        7.48666812408744     
   1.91942627973004        5.77508157346955        5.37221870857558     
   5.88536509656266        5.82538019451894        5.35498265501306     
   1.89127798248197        1.71767997963838        5.24898106622124     
   5.77411393170271        1.88401114469520        5.36435758441749     
   1.87253668793319        5.74094796922121        1.09026570776563     
   5.91585356561474        5.77350105877570        1.19292332656336     
   1.97606833341342        2.01168782357139        1.03879923443604     
   5.83493374859611        1.94957943742219        1.29603271671371     
   2.08377097215154        5.40333173834164        3.01102067413554     
   2.19039843191736        3.75019385326654        5.60240579741982     
  4.506048115480928E-002   5.26077100361294        5.05994761156350     
   5.54404369391058        5.61726327020857        3.17610116223393     
   5.55338156322194        3.87588935599134        5.44475065587316     
   3.82041517583992        6.16407913062946        5.39495064177522     
   1.42955265983755        2.30488371339296        3.09968534959097     
   1.67463614756943        7.76680196311981        4.74288881708157     
   7.80471749032748        1.91663898345513        5.79043466210488     
   6.13733289427187        2.16299608390454        3.49097702105107     
   6.37276718940053        7.73542510065089        5.42550301470229     
   3.81650352098952        1.48860587412813        4.59871039821056     
   1.48348549271007        6.11285729297874        7.33644064407051     
   1.39565210120807        3.87894890295219       0.829816375190683     
  6.833883508164854E-002   6.24055209300401        1.40903169490337     
   5.89491295654114        6.04193185222944        7.45506986567617     
   5.97961232645025        3.92653269941252        1.01899019364720     
   3.58672550321570        5.34534156077540       0.752898777719865     
   2.53022511503251        1.83879073142765        7.28086033449663     
   2.49313600082152        7.62050340261415        1.37039249777472     
  5.555517171783843E-002   1.63482214417553       0.742346744506662     
   5.37106755201821        1.65576313205335        7.36670705759653     
   5.64817863213267        7.81527548343964        1.39299899520685     
   3.72862536053063        2.15997743272527        1.53645859820332     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.828592061996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.691597234267767E-002  0.915547622086415       0.241360627148414     
 -0.281293342899547        1.02581331308534      -0.178992303882121     
 -1.579737766123329E-002 -0.272035272372531      -0.377667125225364     
  0.749360242701807      -0.233018117795017       0.438947809667937     
  0.172658401666296      -0.224878735305169       0.580350478871491     
 -0.766014521469110      -0.139139339369159       -2.08707356945164     
  7.744372944109816E-002  0.596164733464300      -0.104777319523436     
 -0.850730169221015      -0.444219441859838       0.310769454807299     
  8.259870404570364E-002 -0.341027500936785       -1.09642720567977     
 -0.133871817318515      -0.292386046630393      -0.404079556227704     
  0.107456837628882       0.727970148116143      -2.845689422964686E-003
  0.124246060661622      -0.768192625260724       0.157123867302440     
 -0.506468425079207       0.662597027916403       0.338356470259309     
 -0.560249889441841        1.69424512125701       0.809128277653990     
  -1.65050174219634       -1.53625847576611       0.250694017806989     
  0.264283322485739       -1.12122660637129       2.758118763871271E-002
  0.396499835670266       2.549942362942252E-002 -0.329828422263096     
  0.361586312170040       0.194025346419346      -0.287294862572526     
 -0.407738160792615       0.620515217910075       0.162730348511982     
  8.512159881968361E-002  6.701584223029262E-002 -2.712444078855255E-002
 -0.173891199117004       0.794659431769618       0.973442912518558     
 -0.206931328036738       0.282852045364592       0.406933949093289     
  0.232173831105043       -1.21622880620363       7.112304530999029E-002
 -0.354739926480448       0.335766182019576       0.256005643473653     
   1.32012178631803      -0.106242784879356       0.386695335707541     
  0.435365896787061      -0.754189288980144      -0.834544065500953     
 -0.333223767427286       -1.00551783680522      -0.935652933874030     
 -0.600557804726037       0.176408768822297       0.959762207362802     
 -6.540030709543357E-002  4.314797197529665E-002  0.919565004707418     
 -0.399155070265776        1.81199571948261      -0.747547758276023     
 -0.541728233537981       0.345868215079234       0.147409340319552     
  0.599879180958039      -0.360967535779319       0.515918431178605     
  0.934442130818581      -0.626484163639313      -0.381738384364474     
   1.59377146744918       0.971182410485120       0.431689396450017     
 -0.606726042624889       -1.55967841527538        1.00796090355149     
 -0.968479202305081       0.214564361509383      -0.834590639455022     
 -0.349202485505415      -0.515372706241956       3.624769374133106E-002
  0.880811800048986       7.746209995871944E-002 -0.508253433699467     
  2.199866741537302E-002 -0.536930627120824      -0.314476064671890     
   1.41832685183266       0.491457298644729       4.324223456188107E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.19400170264974       -20.9676565568065       -59.2364040197225     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.8929371589553        1.08502229403127        3.19181086061559     
**************************************************
     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
--------------------------------------------------
  5.319100324569277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08883465473490      -0.140256447568741      -7.634841960638521E-002
  5.035222994959192E-002   8.11064798487439       0.156340546050753     
 -4.145890072429771E-002 -4.515588353207648E-002   7.97998859771296     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82569065664229        3.56913782089838        3.06887446617662     
   3.82817165894762        3.69774512332045        3.19104508504858     
   8.00415713151589        7.51654559884188        2.99267912238473     
   7.81701527035148        4.02930778046499        6.82229044896301     
   3.97997058568970        7.68826385404295        3.32589519753917     
   3.73356168140616        3.38397639373816        7.35941265897134     
   7.92546444377043        7.78069045221466        6.70711251181774     
   3.78269031583398        7.63801057523631        7.48940927723750     
   1.94067601827644        5.92426014425001        5.12957151536948     
   5.74755364714741        5.66507799211638        5.27379271650251     
   1.82986789726454        1.81919311104535        5.19547936792632     
   5.92194555375470        1.69939333464634        4.98836166555466     
   1.85364515372968        5.48719473447671        1.17254727678024     
   5.84999799438538        5.60834544685489        1.24994050971446     
   1.65094951191061        1.60894419177819        1.06373226260243     
   5.76127984790357        1.58965667427225        1.05318828266703     
   2.43503517084994        5.71671346329961        3.24297182549423     
   2.27249367299344        3.68396609850124        5.51237774234885     
  5.262020551363233E-002   5.36747414899904        4.83122358440127     
   5.26424556630404        5.55326640041175        3.46969404945149     
   5.53956123936460        3.86172850194462        5.42554048379725     
   3.70352318372869        6.54455122851332        5.68006584998882     
   1.59929751368551        2.39220057572385        3.29152652019980     
   1.30119636651940        7.93268028988005        4.94342892792911     
   7.79377299110546        2.01926940277009        5.36229835715619     
   5.91729287690134        1.85251052685441        3.05355161465849     
   6.51212939754447        7.51205064664626        4.88938207195312     
   3.74832760775481        1.44116863013585        4.84157038248171     
   1.72384620915933        5.96835641869836        7.13604998777004     
   1.63272161108024        3.61064729859116       0.989042086310534     
   7.88757157113090        5.55867996194353        1.53121964454613     
   6.42734222140345        6.01154191533991        7.12252518725954     
   6.04733668423590        3.58900081631634        1.01684182415471     
   3.97775439326691        5.52861204858591       0.889643548504508     
   2.03217772377282        1.44023196113127        6.99502863597683     
   2.07286839316367        7.62330777811308        1.56389056903190     
   7.93023612052090       0.988868491355920       0.879586639455434     
   5.59364824366238        1.55794546623624        7.01472444282406     
   5.59703350598111        7.70890785695580        1.54903017174836     
   3.65015567336308        1.85848309878136        1.37274214164121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.490466635005     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.723179009835230E-002 -1.439680680690312E-002 -0.538166223564274     
 -0.512772572870391      -0.985297191238785       0.625001385837741     
 -0.269815202895311      -7.659757715172481E-002 -0.617273839923757     
  0.346768725407018      -0.696271212153570       0.814236098129338     
 -0.499980247706162       0.153976596138685       7.310405662252307E-003
  0.443045304483891       0.228151042084221      -0.698424708170190     
  0.112614745089162       0.332888928483676        1.38523738565371     
 -0.181822906427304       0.691258731687607        1.12327938729390     
  0.167756737318683      -0.993025887164134       0.864731851058951     
  0.489025308388102        2.36044796317882      -0.239508718414225     
  8.578228748713440E-002  0.387023067586166       -2.06126521842138     
  -1.87914427298550      -0.362127015420722        1.15702395412410     
 -4.275678816975203E-002   2.35906338669738       0.529952287656093     
  0.819131816531545       0.193908199215492      -0.329527989471358     
   1.27006338316059      -0.675084123076513       0.987133967065422     
   1.06922976002850       6.771017193658617E-003  0.271037813354407     
 -0.414612007353553      -0.646448204356255       0.718359702445364     
 -1.216148574961396E-002 -0.484241257461598       0.271311533311402     
  0.165511799477570      -8.431363865182560E-002  0.101459122412395     
  0.441092768223465      -5.930961253313962E-002  -1.08987216584554     
 -0.200864058793948       -1.20339621431823       0.559920111735838     
  0.661728004112526      -0.998083996610963       -2.10741456025331     
 -0.118275705631067      -0.973214424054765       0.640287997553284     
  0.586254639297118        1.23354634090330      -0.183258561538710     
   1.04890263354734       0.421183559446630      -0.142736625338159     
  0.490456434837813       0.214918312539082       0.442192064920229     
  -1.07162840980062       0.653956397153208      -0.242673429958704     
  0.443589557780969       1.724979260622536E-002 -0.377905618841066     
  -1.42174927918852      -2.769610338873474E-002 -0.187090305667307     
 -0.368357448880267       0.950193360277153      -0.778991891361549     
 -0.400441061680103       9.868747919502728E-002  0.565209241148895     
 -0.520053191022538      -0.834305896175888      -0.364574875901276     
 -0.144796688839193       0.528647160338247      -0.203129413907919     
 -0.316529984296537      -0.830760582888001      -0.448039565170943     
  0.204774300654390      -0.534000980521235       0.471953726116153     
  0.201641181969426       0.468429331250653      -0.358416150626167     
 -0.449541579733919       0.535886786401903       0.152767865544033     
 -0.406060784198874      -0.707216558012717       0.250083838701575     
  9.782457641909714E-002 -0.565258681948962      -0.382269150190083     
  6.581813124448126E-002 -6.992848016281586E-002 -0.603083041213300     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.3915296240011       -33.7237125488257       -17.0780130953970     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.03530131312924       -18.9676119199658        5.17201970140239     
**************************************************
     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
--------------------------------------------------
  5.351819545894830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09322697158813      -0.146990587900577      -8.306957211354354E-002
  5.028519761356787E-002   8.10517759259944       0.162644670182183     
 -4.148282458185964E-002 -4.518194073346406E-002   7.98459344993021     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.83685581244808        3.54909965355162        3.06807228870381     
   3.82880608713117        3.70109194291583        3.20741389957658     
   8.01919990954428        7.50174359802977        2.99288588583894     
   7.82530709768039        4.01574630538019        6.82844511974978     
   3.96861465682943        7.66646857419634        3.33621747737837     
   3.72974147853336        3.36330098565174        7.36982816498744     
   7.92318751601253        7.75210795691884        6.70721305295524     
   3.78807040506658        7.63030853288098        7.49672457868844     
   1.93125001121447        5.90170541054445        5.13973369602421     
   5.73931539125029        5.66012843547385        5.30586903399204     
   1.82127493562438        1.83720640593903        5.17726237319450     
   5.89515925100128        1.70182807233524        5.02902011367416     
   1.85807252799704        5.46563678853453        1.16509475900203     
   5.85436894116909        5.60766851862498        1.24016256332108     
   1.64703265262205        1.60242219069145        1.06820195425973     
   5.76402090194021        1.56890450753878        1.02231649183304     
   2.43300896372779        5.71066078603048        3.28519423139234     
   2.24017733986177        3.62264423427269        5.49037650692128     
  7.293124796711636E-002   5.27653245675824        4.84797597480450     
   5.21954947513991        5.57139612624710        3.50255338951088     
   5.52430216205125        3.84807047080082        5.41021579159212     
   3.71008601874232        6.55206935878184        5.68617326999078     
   1.65715353446320        2.48634188496819        3.30331561438112     
   1.24557148231881        7.92549738572292        4.93790761204460     
   7.84606640594389        1.98766369517568        5.31095615971266     
   5.92686337290914        1.88342855898977        3.09025911754559     
   6.49920286156320        7.48621354846331        4.85872599998239     
   3.77436948502157        1.43518373152960        4.84570190843820     
   1.70794331041035        5.94072011206901        7.13467472333746     
   1.61171546675173        3.67700720122522       0.990351576712344     
   7.90493140582550        5.56537406123271        1.55801223657427     
   6.42159633616229        6.02697654230904        7.09199713248054     
   6.05592820918108        3.58618751501360       0.958830735300915     
   3.97143639918942        5.55494263850498       0.914602984617500     
   1.96256459586746        1.42709757839650        7.02965905384448     
   2.08607321477905        7.57869710945071        1.56934420490454     
   7.90004446391771       0.961875479392942       0.889592056398791     
   5.62065013745963        1.55597908286431        6.98985567318748     
   5.59501291347028        7.67082895391055        1.52182675436875     
   3.66158787873583        1.84586271189070        1.39851468544445     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.315882167597     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.321587122608384      -9.088892585303328E-002 -0.497214467523514     
 -0.150965931197257       -1.06303485524403       0.651591345096200     
 -0.607540159360272      -8.654922468213040E-002 -0.643278849071079     
  0.229367704289022      -0.973139430419451       0.654345178238194     
 -0.207579873616484       0.224277701113306      -2.725760829533131E-002
  0.460656783920413       0.243251239164036      -0.775370260887970     
  0.144284292519235       0.739280007880499        1.20188674067794     
 -0.302399284100994       0.717600269657144        1.16768294331542     
  0.292057045623838      -0.828835116904257       0.870130361324433     
  0.293964697492791        2.33081937077160      -0.988556007843319     
 -8.030415303282587E-002 -0.243488782210279       -1.44690121820283     
  -1.27394911145123      -0.288963773259708       0.352649542280827     
 -6.034411713510990E-002   3.48600179798127       0.822195840751307     
  0.856657566017675       0.164977082827857      -0.219194707715003     
  0.946760130969372      -0.603662243368103       0.885224901860624     
   1.16755507912295       5.859989828132846E-002  0.870741297783210     
 -0.517614648552253      -0.623818408523486       0.439648663725881     
  0.469501796036142       0.300779172992857       0.895965037194984     
  1.077860154594339E-002  0.343461287964335       0.182325080903604     
  0.614662480085437      -0.154407824579443       -1.14121524288317     
 -0.226606124669203       -1.15531399348818       0.794897101771158     
  0.339411041810157       -1.09164824822878       -1.96920387137577     
 -0.236208069553506       -1.50927755533233       0.171401609490553     
   1.09442456061913        1.02927364371223      -0.108084253381331     
  0.245690925341763       0.566231895873873       4.984644126349598E-002
  0.425724614503810       0.170230641468119       0.269048494267139     
 -0.884711975341325       0.623403964498028       4.935897764760861E-002
  0.232396886556587      -1.599413554625204E-002 -0.172679404052587     
  -1.32919388889192      -7.781921618798909E-002 -0.115199192298621     
 -0.212277908192369      -0.177020758711061      -0.867009854394804     
 -0.311351898375129      -6.171449571992469E-002  0.302178832883807     
 -0.463996220921529       -1.07326044085241       0.203215338524066     
 -0.224601357366583       0.571836232126434      -0.169271062752913     
 -0.594601422481930       -1.13660172007651      -0.610916664649599     
  0.516718112851049      -0.382121902021948       0.108473993117176     
  0.133869631152722       0.420383689194845      -0.411514628119256     
  0.111491183856409       0.712099162891689       0.193917197372650     
 -0.498497376604913      -0.741980089989188       0.264344454536524     
  7.599835322337545E-002 -0.321239262205080      -0.323372503200677     
 -0.157352529536086       3.701187141547723E-002 -0.927853744102143     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.1141517456799       -23.7646706070188       -14.2736951155549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.30281119522629       -16.9176413621183        6.85508865720890     
**************************************************
     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
--------------------------------------------------
  5.351819545894830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09620029728185      -0.154608065964662      -9.064969344620241E-002
  5.021344546127211E-002   8.09790554025006       0.167661041741016     
 -4.149811879164466E-002 -4.519859876212640E-002   7.98753727183478     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.84617796115964        3.52670510045439        3.06324149406161     
   3.82774767285733        3.70026933263776        3.22307583796950     
   8.03281162358056        7.48345916443823        2.98841534630768     
   7.83267770999076        3.99806016055384        6.83410681508020     
   3.95545383673876        7.64418468114163        3.34451533899259     
   3.72498818691856        3.34265039838218        7.37747426265163     
   7.91987366372313        7.72178091763062        6.70657975055895     
   3.79320266958165        7.62112004391916        7.50535419648764     
   1.92225756074550        5.87333494466171        5.15087747921418     
   5.73150204819783        5.66277518934126        5.32844015178963     
   1.81113572792616        1.85317584238485        5.14807913778991     
   5.86027484914951        1.70243794800456        5.06815460706655     
   1.86226628487653        5.45651294825573        1.16074060109490     
   5.86101296721945        5.60620172718500        1.22617965248746     
   1.64708434847848        1.59560675304072        1.07388048941262     
   5.77045606571295        1.54785656374543       0.993266228623301     
   2.42389157005334        5.69216225639367        3.33797137640397     
   2.21858537610279        3.57263883054267        5.48274837677591     
  9.501881832981077E-002   5.19367124458897        4.86748748613868     
   5.18073243353228        5.58679836252806        3.51844334978314     
   5.50849453919777        3.81824908237706        5.40462481022438     
   3.71887973079608        6.54275770938937        5.66770370099554     
   1.71141423021481        2.55874675608442        3.31390652416624     
   1.20933891488377        7.93090885271258        4.92523859292730     
   7.89672376423677        1.95901250113659        5.25529658885914     
   5.94246348601599        1.91318394358798        3.13427638065053     
   6.47318578935468        7.47174975961271        4.82707310386957     
   3.81179057732121        1.43512941847232        4.84726700976849     
   1.67334965624949        5.90883601172107        7.12522236479772     
   1.58543560081390        3.73146749203095       0.981737977012763     
   7.91217990437104        5.56804888526799        1.58664017485924     
   6.40751385855647        6.02572170386071        7.05823134968689     
   6.05605749380569        3.58682078633083       0.897850508379636     
   3.96090248735290        5.56631428984173       0.932663937584372     
   1.90208844689240        1.40944145990113        7.06871574684744     
   2.10084352083085        7.54138173103733        1.56689798262190     
   7.87708803331833       0.941578893817656       0.903155831994303     
   5.63692835354501        1.54542426755738        6.96661713568107     
   5.59058187946529        7.62435103966297        1.49109934781609     
   3.67149043659747        1.83436438045337        1.41313531314385     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.980893139829     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.621183936389784      -9.541224846881176E-002 -0.534979243321600     
  0.328289707360665      -0.979098695216211       0.586725660012832     
 -0.896654182570958      -7.516514856051665E-002 -0.700242263857041     
  0.148966806871820       -1.17584232925941       0.607661504763900     
 -1.590656415745447E-003  0.212719693532135      -0.102862354819452     
  0.496841738080721       0.312023870055587      -0.705713090530728     
  0.246303266389944        1.04728249281783        1.00280374962929     
 -0.473248083440277       0.518653313855876       0.984785071018905     
  0.392700542306657      -0.623582666380032       0.950128695989208     
 -7.292815531746666E-002   1.78186143832478       -1.83852590475792     
 -0.201327339234784      -0.999687741066466      -0.772207231432250     
 -0.606735704911963      -0.188553220176824      -0.623567537754472     
  3.129122273260521E-002   4.58773486995299        1.06471063690863     
  0.715878108917264       2.769127756210752E-002 -0.130459437134131     
  0.742211215439501      -0.515943114098713       0.841128345676577     
   1.20158758962342       0.141882884602539        1.28612869957707     
 -0.546966219535736      -0.521356702510265       1.682071990887396E-003
  0.828785870519495       0.940102204979756        1.34773529803607     
 -0.211770553324575       0.722901813003324       0.177770025406395     
  0.826336185362955      -0.306965868114425       -1.04551342829321     
 -0.189839386740970      -0.658553695028678       0.888825799470270     
  5.979384993575841E-002 -0.941498631570078       -1.39486107894074     
 -0.444160374830518       -1.94633511812998      -0.151602054064707     
   1.47930565503196       0.846528503569500       8.162889177229590E-002
 -3.698979674107446E-002  0.656164774996899       0.265120526040857     
  0.287552420307015       0.104119901274948      -7.424769246586399E-002
 -0.627008304746842       0.577404217699392       0.359868399547508     
 -0.509877352722467      -3.185737117389442E-002  2.591289717267465E-002
  -1.16658869300019       2.686466875326244E-002 -0.101112883750409     
 -0.227142609461212       -1.72818501541814      -0.935934999453402     
 -0.400959289355937      -0.169229162187189       6.148811628569033E-002
 -0.292530011389264       -1.06892972545450       0.840851836002723     
 -0.238033787701356       0.619856233833361      -8.119833776217278E-002
 -0.569210327695376       -1.31300490792513      -0.737591369133844     
  0.793765711533640      -0.261387218359535      -0.509924936386494     
  7.225956879374061E-002  0.527955640280835      -0.389343314211506     
  0.398170816465668       0.812027309139906       0.176360185269933     
 -0.538464419187297      -0.844605858993991       0.640101049618305     
  6.522679159950230E-002 -7.813560642515412E-002 -0.267377872060887     
 -0.237052653629284       0.101011294156531       -1.12120622537528     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.1998086551222       -10.2880169128103       -7.11086082474783     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.55493780590939       -13.5807885040027        9.85276022797420     
**************************************************
     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
--------------------------------------------------
  5.351819545894830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09910774884087      -0.161773203685979      -9.525483943448126E-002
  5.015369039608500E-002   8.09008648772930       0.169683545586123     
 -4.150403265454865E-002 -4.520503997740619E-002   7.98867556923307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.85501435239723        3.50379643457529        3.05799849235347     
   3.82629278355057        3.69679957385645        3.23902869647507     
   8.04570556361511        7.46461661403692        2.98288377201478     
   7.84067337781125        3.97750946048488        6.84079175655080     
   3.94252870848581        7.62289733437668        3.34955632472400     
   3.71957868868175        3.32273123332065        7.38312893044469     
   7.91727943486018        7.69283562759319        6.70602213886658     
   3.79836332923887        7.61363638394120        7.51357393145184     
   1.91602636685793        5.84385952353578        5.16295449079904     
   5.72029788545710        5.67186862077417        5.34131968137926     
   1.80053725027438        1.86404497041266        5.11398770884699     
   5.82315893581279        1.70456607288695        5.10434517310405     
   1.86465125328864        5.46246000308785        1.15835873151101     
   5.86745205300811        5.60523947394309        1.21345046649018     
   1.65080930177833        1.58846968730620        1.08221466269970     
   5.78323219773860        1.52756832580726       0.971135155781545     
   2.40996469176219        5.66791300991603        3.39549986821636     
   2.21219115043251        3.54226145222158        5.49333443807975     
  0.119561920215621        5.12536301183656        4.88474464195400     
   5.15425556347599        5.59403371369987        3.51917948377077     
   5.49305909243313        3.78151078173230        5.41359004228809     
   3.72384804249186        6.51989815337954        5.62728956937259     
   1.76356979055444        2.60816332767454        3.31596000529014     
   1.19571757970042        7.94360318154995        4.91109712556795     
   7.94100691578720        1.93766635987324        5.19947397519470     
   5.96039793381692        1.94455632187817        3.17977884496918     
   6.43706054677123        7.46545024761738        4.80034747004094     
   3.85020948558336        1.43660454877998        4.84771941188567     
   1.62759798119943        5.88244193669021        7.10484090990337     
   1.55617661633253        3.76327508946078       0.960624200522420     
   7.90867733845806        5.56904932818061        1.61728525809247     
   6.39088307307804        6.01046068228664        7.03738772570663     
   6.05432950329304        3.59529856636571       0.840989967277807     
   3.94440570478236        5.55845617284074       0.941740990834753     
   1.85311819209520        1.39218185634039        7.10017199030237     
   2.11640835609233        7.51309798080519        1.55353698218270     
   7.86545513178636       0.927634649714512       0.921038472279242     
   5.64244798239900        1.52712681400108        6.94917812827499     
   5.58132130593453        7.57522175316996        1.45988811993429     
   3.67986650212884        1.82734211813321        1.41272940959830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.667468742598     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.891929827446259      -6.564915245586671E-002 -0.607348875336736     
  0.917392768210532      -0.825690357294402       0.468402939939445     
  -1.14469130925005      -1.163714197862601E-002 -0.706411739709362     
  4.128155895017424E-002  -1.27837923036990       0.633383266079916     
  0.165279172908047       0.181031792922608      -0.154377540161324     
  0.599120941096724       0.402720450713929      -0.541212272871512     
  0.321913821463355        1.22436518712248       0.857556951975657     
 -0.585381599013136       0.229031038653057       0.663480949828339     
  0.411664831335998      -0.449574812351505        1.11897886127249     
 -0.411965652244967        1.01414796845522       -2.49389408159902     
 -0.324414959667856       -1.38854051669548      -0.179312668249335     
 -2.056641441663034E-002 -4.472988959602360E-002  -1.56423624006506     
  9.779988341258382E-002   4.88329316479482        1.15775669444288     
  0.494082536789813      -0.243611614288760      -0.103622731518182     
  0.607287159930774      -0.365667321636305       0.813653020936408     
   1.14013653164025       0.195489058172630        1.57529222519233     
 -0.484088364746922      -0.399579299857277      -0.763567140571793     
  0.962899783640331        1.12070489547122        1.49403370506161     
 -0.491556577850125       0.983837164765892       9.613936372909548E-002
   1.01649082421258      -0.442322970789803      -0.888757521626364     
 -0.118590459178065      -4.161624961368785E-003  0.876659318221470     
 -0.111031149299077      -0.620928496021219      -0.541998347904702     
 -0.781083746386922       -2.33372586306464      -0.108838131364473     
   1.66487297730404       0.729781009343749       0.238805807384419     
  0.265246515856240       0.676285165532205       0.396400277417585     
  0.179142577820070       9.193292513552330E-002 -0.250854504364091     
 -0.318835407888555       0.554406740964004       0.612041857729989     
  -1.55645009508433      -9.414849492676901E-002  0.108172624637200     
 -0.993420044320353       0.209352769488861       0.142004904551400     
 -0.238446220121017       -2.40141118643201      -0.889872285501369     
 -0.325284059993132      -0.251224761798657      -0.151283291991064     
 -6.349549033373925E-002 -0.869330716561214        1.26453974557981     
 -0.200373582458592       0.617398337653822       4.521276216014012E-002
 -0.559523607600695       -1.36444951774687      -0.825063104431694     
  0.977857675879085      -0.204980333767109       -1.21742933833482     
  1.868512493204885E-002  0.457339761985032      -0.330008544609682     
  0.342788813142227       0.798337308077271       0.149913585170899     
 -0.521277645634430      -0.988758531028979       0.970384824507315     
  4.343639266619929E-002  0.203939622191022      -0.187850699047592     
 -0.103772137906471       9.214439932479894E-002  -1.17413926421523     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.0563942886468       -1.36195082306694        3.81527474338767     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.66638882159227       -9.72570939022185        13.3305724450378     
**************************************************
     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
--------------------------------------------------
  5.351819545894830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10118565766715      -0.171383222261494      -9.846702298753290E-002
  5.008412870416683E-002   8.08148177795198       0.172646226285176     
 -4.151008226290181E-002 -4.521162904284948E-002   7.98983999484342     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86211158784472        3.47744691354053        3.05305643756274     
   3.82474272421843        3.69041891603527        3.25677230488690     
   8.05629229310776        7.44310456150246        2.97844181678222     
   7.84879205458170        3.95054160621068        6.84898629016980     
   3.92923851068435        7.60075435650121        3.35568304609171     
   3.71475414662320        3.30137206440248        7.39056683553717     
   7.91473323115680        7.66331383137924        6.70973905780029     
   3.80282431003598        7.60390367893760        7.52509655812857     
   1.91218059210748        5.81219922145914        5.18191928544143     
   5.70709037336016        5.68187137081348        5.34332452449731     
   1.78813706525820        1.86585717346758        5.08106684402044     
   5.78456746450427        1.70606682050107        5.13570457956192     
   1.86792216519386        5.48663133102106        1.16225419125037     
   5.87412821964644        5.60263364790460        1.19998064313023     
   1.65620108898464        1.57988194581754        1.09324687641446     
   5.79935551897470        1.50391187528270       0.957040399070736     
   2.39118003625843        5.63495719567499        3.45090548554173     
   2.22284991569936        3.53940460719908        5.53032857136347     
  0.142990161587517        5.07116839722915        4.90429383691137     
   5.14311073184761        5.59079877999243        3.50953223030588     
   5.47701138060546        3.74632090079643        5.43541918329916     
   3.72159573332504        6.48392276508410        5.58127693550517     
   1.80979687977327        2.62798310129974        3.30535759689515     
   1.20216669123607        7.96038799384352        4.90414915203045     
   7.97498479503944        1.92186149506525        5.15412150932098     
   5.97434206162369        1.97683646209772        3.22602095645911     
   6.39371538482213        7.46106023965525        4.79170090055485     
   3.88040942380849        1.43756205648685        4.84953025258011     
   1.56924150051215        5.86135487714867        7.08365618155513     
   1.52369077782154        3.77169049452079       0.930102252011950     
   7.89876917505144        5.56317048963526        1.64796672875033     
   6.37413758091121        5.98070327356266        7.03689355260462     
   6.04434663821988        3.60735790468764       0.790665282275110     
   3.92663272311019        5.52841871654666       0.941774046332399     
   1.81740263961960        1.37094526008684        7.11727489823314     
   2.13351467758206        7.49542692455019        1.53612693601297     
   7.85913914409874       0.921709369213046       0.942716538163237     
   5.63940043586993        1.49557310311517        6.93965151466998     
   5.57148063705601        7.52871221411939        1.42616123786698     
   3.68429320507508        1.82247691646842        1.40017889929551     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.626752602591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.964864109252296      -5.514270737935346E-003 -0.565966069954266     
   1.41478845310151      -0.685642750230659       0.427856205720727     
  -1.30537902187762       4.124933595784798E-002 -0.380067608716800     
 -7.956058442235533E-002  -1.37228296305358       0.606217158172829     
  0.291333831490918       0.172118481410668      -3.755166175203864E-002
  0.646424150948346       0.560833031199503      -0.526645133288167     
  0.341667716695966        1.29508361475445       0.622267248324106     
 -0.646377027388769      -1.046325924760031E-002  0.160847260101273     
  0.335744062076943      -0.390114605202568        1.28511381813226     
 -0.547476031571891       0.269365730432162       -2.61959283720605     
 -0.175034679005206       -1.15527651576997       0.434290929344106     
  0.563143334156652       6.484165655728182E-002  -2.30553292160738     
 -1.619300214878763E-002   3.88086449817418        1.00247177421677     
  0.215737789740522      -0.633268992891731      -0.138492958612131     
  0.566983217001950      -0.150642916806342       0.647947301045705     
   1.00398326895584       0.348691035997368        1.73089785926586     
 -0.337130664248468      -0.218833670383531       -1.75715918041115     
  0.841893880294271       0.644933573195791        1.18098104756369     
 -0.817851383259740        1.15973421164121      -0.112569403429873     
   1.14781628722869      -0.461962026491137      -0.806134655240421     
 -6.093520502671503E-002  0.616297701565089       0.800778563275016     
 -0.155591092128407      -0.223623735111901       0.337683806038450     
  -1.23130600132293       -2.52338393086485      -7.106282104052707E-002
   1.60364433152745       0.576944531914648       0.209577040866077     
  0.145266962117320       0.654050691311944       0.474299047508076     
  8.801139279014696E-002  5.378729731488953E-002 -0.491176391306660     
  4.598414048880362E-002  0.531366497579903       0.680661846478915     
  -2.13824977622758      -0.291381451230111       6.088191068736969E-002
 -0.780499335609745       0.509606069268697       0.631550103923617     
 -9.903502730501718E-002  -1.92474263267623      -0.680984640422390     
 -0.226092240607933      -0.233127192466266      -0.316433598549593     
  8.754241079113298E-002 -0.561814803622328        1.31794263599763     
 -9.745327206219366E-002  0.609472556537865       0.216231010652007     
 -0.508799233389132       -1.23050347075081      -0.837186494291516     
   1.03184085972432      -0.264382892609899       -1.29105226038710     
 -7.175299490703600E-002  0.371959357195956      -0.215368577568890     
  0.432168325087210       0.756495155340346       0.128223002867947     
 -0.495070625016178       -1.15069142212476        1.35664928582381     
  3.195971625110973E-002  0.423697574879957      -6.336600142893478E-002
 -8.851570039758873E-002 -5.416665938899302E-002  -1.12766074399889     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.6919872333721        1.06936558123710        13.2240323989355     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.08379313721542       -9.33151983492466        14.4754407024231     
**************************************************
     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
--------------------------------------------------
  5.351819545894830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10256246241257      -0.181651799840044      -9.926295876629890E-002
  5.002604574707072E-002   8.07338279062117       0.174002440696510     
 -4.151654455159502E-002 -4.521866758826550E-002   7.99108385295834     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86676001880083        3.45025664158202        3.04955172618244     
   3.82628762136515        3.68327298900886        3.27569382589523     
   8.06374227664701        7.42081341337116        2.97391273910665     
   7.85564501077967        3.92020389797444        6.86110944168130     
   3.91767888382487        7.57946742395004        3.36056917153193     
   3.70964943504763        3.28100596307834        7.39685754783848     
   7.91236166386617        7.63616956194516        6.71598733035820     
   3.80622066985213        7.59372949970596        7.53739511451660     
   1.91035893758301        5.77997865782414        5.20560632797054     
   5.69101976830242        5.69158176905873        5.33244991449519     
   1.77530164978960        1.86164860000050        5.05163059584786     
   5.74975692510189        1.70777439338475        5.16135387032905     
   1.87036402902699        5.52432194605593        1.17170925747570     
   5.88332476168858        5.59630825951265        1.18573089621653     
   1.66331771799431        1.56967757487551        1.10794413620522     
   5.82031884375011        1.48109443063635       0.951841939646330     
   2.36739270248326        5.59944822821885        3.48623912738835     
   2.25161579319018        3.55858574800778        5.58632737426411     
  0.161421573226039        5.03531328126549        4.92133048587137     
   5.14804919092272        5.58415136441654        3.49396399913213     
   5.45971020596008        3.72328855121058        5.46864481314732     
   3.71784134251874        6.44191426600397        5.54083669545815     
   1.84072371577040        2.62410458353335        3.27918463120019     
   1.23451176172180        7.97892793755032        4.90515305597365     
   7.99219642504866        1.91205162778375        5.12259592843408     
   5.98815242930738        2.01205571987696        3.26834700240110     
   6.34972717914362        7.46145732028705        4.79741054867095     
   3.89311226078779        1.43322967177088        4.84999977219493     
   1.50332963427656        5.85131507508394        7.06857217129329     
   1.48991798555975        3.75712968070591       0.891940948759037     
   7.88195140954591        5.55375351410423        1.67395457455390     
   6.35663792373468        5.93845298667443        7.05487230213575     
   6.02648266595092        3.62691238969910       0.746113062338268     
   3.90643353658589        5.47913038774570       0.934741647998608     
   1.79692370077383        1.34649310911157        7.11710228986687     
   2.15160961346864        7.48442405665531        1.51396612303135     
   7.86035920248136       0.931761474238058       0.969845466265726     
   5.63000066072952        1.45060015695487        6.94433737688531     
   5.56057699050287        7.49005472235468        1.38620945024766     
   3.68390066348775        1.81418175973009        1.37598664937752     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.843728710744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.902172677478748       0.172530257752771      -0.533863974425234     
   1.68001636497076      -0.554786583036461       0.374277657840708     
  -1.34750260638555       8.614452140076523E-002  5.375417359597669E-002
 -0.219651559056203       -1.36782693550777       0.590838574256791     
  0.360759170755903       0.134247643465440       0.103246237100206     
  0.716560770758007       0.747805117282427      -0.411365043675205     
  0.286351610857445        1.23227243850628       0.457525027588921     
 -0.612903928828372      -0.155205354536230      -0.258589932132964     
  0.275328898889322      -0.419720564583971        1.21676448080035     
 -0.388898334177719      -0.326292761080888       -2.06403577437622     
  0.186760346084606      -0.624401305551553        1.07412211654540     
   1.04819420619614       0.151739382050473       -2.60882703857616     
 -0.207779119086949        2.08950260460208       0.681292059178171     
 -0.127093868061934       -1.00582452228431      -0.249417239056144     
  0.618196817748772       0.156691231117549       0.350223823674924     
  0.780885241850701       0.592609698180242        1.73084444372502     
 -0.187508814109412      -2.365199051625685E-002  -2.45223778196377     
  0.430540644351676      -0.229278553462166       0.411697472184768     
  -1.10047623297505        1.22359663547178      -0.346447917819969     
   1.16578714638733      -0.429895094567301      -0.799650535227876     
 -1.803631000425609E-002  0.953782919312955       0.613882002184060     
 -0.155484503296125       0.116544460172274       0.969067668790311     
  -1.52804350295051       -2.56723068736712       0.145160005272153     
   1.30052343745330       0.470232045599264      -3.604835126368668E-002
  0.118053669347208       0.583114074501258       0.501419839620795     
 -8.137030605008047E-002 -5.198588280111536E-002 -0.759737602498863     
  0.393102956342017       0.543606075213137       0.601524272485147     
  -2.55919110296064      -0.439160032843391      -4.926966828789838E-002
 -0.563690414347562       0.839349444327155        1.09929127650769     
  0.128619439705766      -0.823248919612745      -0.338485720421202     
  2.285173832635680E-002 -0.134106568266286      -0.389617578958298     
  0.163692674693872      -0.184627011684262       0.863185533601621     
  7.165085841733224E-002  0.398419315427431       0.434899272889743     
 -0.558437167224606      -0.943549116993510      -0.758928221832881     
  0.962013387235815      -0.340316754808128       -1.09940046890832     
 -0.192905883108563       0.346800541009512      -4.429063015308304E-002
  0.551430111509391       0.585848893515142       0.151481259480245     
 -0.442684569682020       -1.22656268884147        1.52290599965375     
  3.530727319348680E-002  0.662138664662128       0.150863043042470     
 -0.114753384172701      -0.245028503941890      -0.920787710915974     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4960714672633       -1.60508420773830        16.1981296700821     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.36395476682989       -10.7623709313355        14.7007700384042     
**************************************************
     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
--------------------------------------------------
  5.635091634297971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10307364938888      -0.192412608021845      -9.965644516648337E-002
  4.997421818939925E-002   8.06428033071571       0.172919558334486     
 -4.152098540299002E-002 -4.522350444030221E-002   7.99193862582626     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86858680964760        3.42180311967239        3.04639597727545     
   3.83003044039506        3.67435115150357        3.29483670023629     
   8.06760447480376        7.39717031705778        2.96787723715311     
   7.86166738589801        3.88592930429483        6.87320161548704     
   3.90623079337439        7.55755773994796        3.36219584272507     
   3.70460107106296        3.26174794977388        7.39897269872590     
   7.91009601778099        7.61004647433422        6.72107497050917     
   3.80659472672560        7.58210687129559        7.54722512152060     
   1.90942167766370        5.74635722175549        5.23088594464313     
   5.67302317412455        5.69901214787882        5.30895661663915     
   1.76426659268613        1.85265497144703        5.02619842316594     
   5.72117313948174        1.70840801045934        5.17474705065808     
   1.87091953097169        5.56947190835265        1.18124456403445     
   5.89021394737795        5.58221297908396        1.16977258911546     
   1.67397151878970        1.56094642773680        1.12448653609527     
   5.84423554765469        1.45978001356935       0.953917829030246     
   2.34306991918535        5.55987425731680        3.49124438809294     
   2.29219112047686        3.58715237196235        5.64973604213560     
  0.167000008855255        5.01952638742432        4.93003126925308     
   5.16761825297127        5.56913834321478        3.46740966799821     
   5.44372924938867        3.71894191581253        5.50872780632465     
   3.71411446615078        6.40155348872289        5.51648256936668     
   1.84844540372752        2.59221278434837        3.24102349288529     
   1.28385308094832        7.99637570625714        4.91217391000351     
   7.99479900538015        1.90960106421143        5.09935549131045     
   6.00058465596564        2.04641300275576        3.29999270155572     
   6.30757456572899        7.46852573896223        4.81038397558214     
   3.88192030811615        1.41832442578797        4.84739362392279     
   1.43361845985614        5.84969667167973        7.06247372746249     
   1.45811431158504        3.73197610475504       0.847575070953945     
   7.85954151043109        5.54236478657567        1.68789353855754     
   6.33755581385633        5.88733864022127        7.08477668801470     
   6.00575495239408        3.65221148193649       0.703394046749000     
   3.88760331173857        5.41419230845911       0.916413413011821     
   1.79517046339546        1.31569869123121        7.10143706736964     
   2.16635785256712        7.47825556492779        1.48593745614965     
   7.86988383576972       0.950254615020160        1.00037747402711     
   5.61435416099779        1.38925148156029        6.96930882900897     
   5.55136044017823        7.46358332161707        1.34400549044758     
   3.68358066957896        1.79845681087189        1.34136905108789     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.217151339057     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.742300565057294       0.450344251336047      -0.566537710288375     
   1.61340169636071      -0.502391011243119       0.281312599309580     
  -1.32543265221765       0.104052807336047       0.426476070048190     
 -0.413795727668096       -1.25816146410437       0.578535560007618     
  0.394608951882381       9.416475881940861E-002  0.226138239442423     
  0.874067086567306       0.888223411556170      -0.155852975414197     
  0.151068934042280        1.09157657034373       0.395401358555985     
 -0.470262732654340      -0.161119533561510      -0.571295774465658     
  0.267550162424357      -0.498081578068590       0.751639188594112     
 -1.320668167827021E-002 -0.791386905134093       -1.06662650110355     
  0.558875639249769      -0.304175468470397        1.66049701455885     
   1.27848526535773       0.142944529246963       -2.16363798881053     
 -0.339367522971304       0.292729627205295       0.316757758280064     
 -0.445989709200273       -1.16452464231999      -0.388940143456737     
  0.693257834538492       0.496855309543484       2.487708652914094E-002
  0.502902044307174       0.817503357285823        1.66685446425150     
 -0.132498539348640       0.191945663042324       -2.43593403435430     
 -0.148331475096998      -0.870099434720195      -0.559257135457639     
  -1.19342459592037        1.21989610313393      -0.488057393432975     
   1.06963489040399      -0.333518132069735      -0.778190247800925     
  1.166261278223914E-003  0.888818864242337       0.318482704639759     
 -0.196541454477346       0.292596472657636        1.17654837480099     
  -1.47609854003572       -2.41668287691666       0.384873313562577     
  0.882907175105051       0.346977287312177      -0.400175257572055     
  0.188121118058221       0.460364148347208       0.530369199764692     
 -0.348857455594766      -0.172934199553171      -0.900306265397462     
  0.629212904548151       0.553200284935006       0.439235952985153     
  -2.60922659597181      -0.425983453446565      -0.168068572276129     
 -0.344848711887389        1.10793519786697        1.33639102102470     
  0.315779523403390       7.764470593745776E-002  2.944961005363524E-002
  0.340934008286954      -2.844230419641227E-004 -0.352750960859939     
  0.215365639605091       0.244702413028270       5.288476341613937E-002
  0.278773778456170       1.944599274993604E-002  0.675963876305760     
 -0.698641400611734      -0.552199259488517      -0.582363503022637     
  0.789153851568848      -0.351263733278709      -0.839429209083410     
 -0.279643696761924       0.412457725341742       0.184798873246594     
  0.599982043268672       0.362121318603871       0.192664582246257     
 -0.358091880314714       -1.08068963839236       0.882668661884900     
  2.747117040193425E-002  0.729410396899653       0.436853737584524     
 -0.135237240958487      -0.401787291632006      -0.582769772814946     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.8965653440366       -3.85189563832026        12.6725884677695     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.72322883320199       -12.3621502447308        15.2784557777537     
**************************************************
     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
--------------------------------------------------
  5.635091634297971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10187689089837      -0.203998269800023      -9.867890092797993E-002
  4.991540089617039E-002   8.05527189396263       0.173306305641599     
 -4.152943486890023E-002 -4.523270736395708E-002   7.99356497482314     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86800779151040        3.39279605796832        3.04502670518570     
   3.83586730684917        3.66380721197252        3.31635573141736     
   8.06646856471544        7.37463911715197        2.96600610915897     
   7.86487484511387        3.84741340164592        6.88818695179538     
   3.89396253292289        7.53567741027941        3.36655944014625     
   3.70027561862041        3.24385065356956        7.40231096089608     
   7.90411538671678        7.58551756815210        6.73020138624318     
   3.80463197489936        7.56951912481316        7.55938858951075     
   1.90649156280315        5.71099051806100        5.26172879031954     
   5.65594771338883        5.70201737186717        5.27972102427823     
   1.75562127807841        1.83981611788046        5.00899011557127     
   5.69936726228500        1.70927231282523        5.17815192604206     
   1.87025493998697        5.61626345777473        1.19317675265761     
   5.89344825400133        5.56375425885855        1.15171192472161     
   1.68988370680439        1.55314342200733        1.14332494289725     
   5.87015038613996        1.44393585849547       0.965693166304922     
   2.31758466696564        5.52480554293717        3.46539497312327     
   2.33494838211882        3.61051964718347        5.70748584478730     
  0.156778686625160        5.02257253421134        4.93088297528504     
   5.20092045365168        5.54483821448255        3.43446694599913     
   5.42473818128517        3.72515382422923        5.55880479329676     
   3.70754386434788        6.36758955403091        5.51239298415669     
   1.83633550223329        2.53037495357044        3.19293376770666     
   1.29773935473446      -4.526421667458969E-002   4.73657956360559     
   7.98699227619355        1.91227438961674        5.08753336399476     
   6.00765266240980        2.07754025546266        3.32383403066085     
   6.26989007993728        7.48434652735695        4.83286638541601     
   3.84589360609455        1.39554519886852        4.84788596606874     
   1.35746539014783        5.86372991504774        7.07164496281274     
   1.42971118372513        3.71100285757101       0.802995334409626     
   7.83605006872278        5.52738085811914        1.69561236368418     
   6.32073329450200        5.83817930038208        7.11642577145268     
   5.98892825726725        3.67967146667010       0.667604397398764     
   3.86417144711858        5.34005644767466       0.894474876448845     
   1.80979893779359        1.28168541982262        7.07770618278885     
   2.17899063326347        7.48134151538803        1.45956757905821     
   7.89077948047418       0.971409723706775        1.03381072481593     
   5.59353562804289        1.31046439162062        7.00340509340161     
   5.54328368691047        7.44733989593036        1.31005118766851     
   3.68130905222127        1.77661430197150        1.29651712445167     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.577552186849     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.463078062378343       0.787640694805502      -0.653617930160984     
   1.22290460514508      -0.516478072623986       0.147604036813732     
  -1.25947439618197       4.546786832699081E-002  0.668758686344359     
 -0.618046203809192       -1.05983090834922       0.542098428486310     
  0.360500959941556       8.302728580105238E-002  0.294245210167827     
   1.08790156921913       0.908930384445703       0.184501840088880     
  1.969215318502342E-002  0.968905250846862       0.366741266359634     
 -0.299813070164753      -7.714199774494028E-002 -0.818491762066954     
  0.254081943546091      -0.540344748088325      -3.675910531480078E-002
  0.403014642013371       -1.09484702074028      -1.405147411677307E-002
  0.866073112476968      -0.309306214023330        1.98846804662945     
   1.18702719045575      -2.486085962628700E-002  -1.30006361906459     
 -0.436768046975056       -1.17672577486149       1.107519024384414E-002
 -0.718348116960798       -1.06501262555900      -0.443967032254726     
  0.743962153934044       0.778541569763970      -0.257593686957473     
  0.227872275328734       0.929728312999153        1.50280071228850     
 -0.122434841193463       0.370923759900413       -1.69803503679191     
 -0.800772518581114       -1.03557538932443       -1.52094913000895     
  -1.07744968256035        1.18347870922565      -0.485940604628152     
  0.866871998890219      -0.202975749828045      -0.673474194212248     
  3.671412431876003E-002  0.597225553616889      -9.907169929402118E-002
 -0.257890137348171       0.301724610124334        1.05763469884880     
  -1.13426374345816       -2.04856355998526       0.638933983102196     
  0.358605043247650       0.177050928523278      -0.677878661531350     
  0.311794838973386       0.277069311059888       0.577458792939730     
 -0.691879805141756      -0.288651770992503      -0.989056943783728     
  0.731349048153869       0.470305465315744       0.210124033282493     
  -2.22608536602372      -0.257708532177349      -0.282590509315871     
 -5.704093447806804E-002   1.21476955257816        1.22873361051739     
  0.440165493111287       0.511287365808891       0.358971584866061     
  0.650979389179243       0.181996835099006      -0.242983822777319     
  0.270281988749046       0.673717444925922      -0.752985605525879     
  0.479056419825764      -0.493219320823600       0.887258143078902     
 -0.766753022242366      -6.113512446107387E-002 -0.336418060933952     
  0.531328176393660      -0.289814645135339      -0.608074388632357     
 -0.323796504118309       0.540210999725483       0.449381374908068     
  0.491645797115253       0.132986061270014       0.210281128143672     
 -0.206200073308799      -0.694752971586181      -8.411022982457675E-002
  4.252783467200338E-002  0.611560350155249       0.761687056768058     
 -0.109803782571402      -0.503063985762522      -0.130629955034322     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5427269943019       -4.52569178080392        4.91065911982997     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.43034263294226       -14.0265101556084        16.4985487488637     
**************************************************
     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
--------------------------------------------------
  5.635091634297971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09989949773596      -0.215988976645583      -9.577983878997404E-002
  4.987155045700949E-002   8.04744784334447       0.172240207888582     
 -4.153316595459918E-002 -4.523677115890748E-002   7.99428313234317     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86643435877540        3.36429246128529        3.04216145698970     
   3.84158746299788        3.65296219046433        3.33646819030958     
   8.06357398360831        7.35411335881447        2.96588384746428     
   7.86608874979632        3.80710098667670        6.90412857458609     
   3.88163105521452        7.51493864171327        3.36974769473610     
   3.69740104550673        3.22822350235365        7.40647187102949     
   7.89580668128441        7.56385003585295        6.73979858280296     
   3.80146208272159        7.55823372833230        7.56874374193104     
   1.90450887845883        5.67341065604492        5.29174733370610     
   5.64256284383593        5.70236719303904        5.24904136764551     
   1.74825147157773        1.82566485955171        4.99876148069541     
   5.68239171322780        1.70831501146755        5.17719995364694     
   1.86802801905405        5.65549775421287        1.20408963850872     
   5.89083082255945        5.54130026711349        1.13474804474796     
   1.70752720238956        1.54557405586465        1.16007568661208     
   5.89916172741955        1.43380478634292       0.987001750363098     
   2.28763324623081        5.49583892551347        3.41348694803668     
   2.37024687221491        3.62854349389535        5.74184650348287     
  0.135945620175821        5.04712150943931        4.92720879405583     
   5.24713419848628        5.51719139009394        3.39406270688270     
   5.40912735785692        3.74079856206350        5.60758307783168     
   3.70248004970806        6.34342350552066        5.52412451769731     
   1.80967999587071        2.44518375516811        3.14325793498724     
   1.36108160308014      -2.884089860692741E-002   4.72244241721774     
   7.96631936777321        1.91642361052386        5.08833283655854     
   6.00622536594727        2.10532246725583        3.33446302685957     
   6.24105621222526        7.50415122804937        4.85770008489362     
   3.79061439930513        1.36634763709788        4.84529739928470     
   1.28200655126136        5.89785326663431        7.09194453813579     
   1.40900769421879        3.69725404419041       0.759217108676747     
   7.82104472459885        5.51162035091520        1.70025232656692     
   6.30393346625890        5.80057243636622        7.13430117568910     
   5.97927911370968        3.70160968981099       0.642852116332708     
   3.83534263950225        5.26243639738069       0.869581439754254     
   1.83717809957574        1.24379926022132        7.04886894649874     
   2.18754460323207        7.49633809527696        1.43795519440578     
   7.91754959730385       0.996682784299439        1.06945957342918     
   5.56863745346690        1.22456168918720        7.03472852764988     
   5.53799201083861        7.43960537712714        1.28779145807096     
   3.67802761657217        1.75092216000901        1.24967823251781     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.743418682388     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.125435934290811        1.13945530811336      -0.695416459522878     
  0.725609073408526      -0.527780398251508      -1.493477901913189E-002
  -1.17615588612943      -5.492900693836818E-002  0.804932033737817     
 -0.791681163097669      -0.733194214794603       0.440972859486450     
  0.278660188251649       0.114209712922807       0.312995264171097     
   1.26580730247355       0.827091902096201       0.468967283971958     
 -0.120067132942054       0.885053822614968       0.344132674528094     
 -0.155071027886226       7.556875918098772E-003 -0.981582263005446     
  0.114545939358029      -0.414486159719348      -0.686203969085727     
  0.767443645825017       -1.22904264085505       0.795776383848106     
   1.05984042827405      -0.507703571437154        2.07982883898146     
  0.939388081594976      -0.269098291781367      -0.560506077267198     
 -0.545589699268542       -2.16570760536797      -0.242182614627446     
 -0.855668460429956      -0.704591251819163      -0.423173698657451     
  0.776600775540147       0.956223299741045      -0.476672225302747     
 -7.580537110591248E-002  0.916546970830057        1.19855570310981     
 -1.850423613280542E-002  0.455596692906340      -0.717582557151027     
  -1.34762444426204      -0.957319569905419       -2.22072965876312     
 -0.824484170487751        1.06523596967141      -0.397307567593744     
  0.559196233198439      -0.120595094713972      -0.487805853221769     
  5.276300139955453E-002  0.165164403603121      -0.548164670627994     
 -0.382720578851598       0.154488639744386       0.696379242092582     
 -0.691625721773064       -1.49077992117602       0.911673505951453     
 -0.149529025805294      -3.041753580319857E-002 -0.832387537970820     
  0.510805670707861       0.104995133565969       0.612575423094592     
  -1.03011832709241      -0.393265781319010      -0.982319291882857     
  0.699072982017430       0.339017523147579      -5.104440717015791E-002
  -1.54524316296837       4.097462727164672E-002 -0.352700202858963     
  0.304525221490879        1.03548941909843       0.861063671388034     
  0.514111373846779       0.645112639731681       0.613417181065470     
  0.835926404852668       0.320349859306114      -0.152153579917505     
  0.326602291672420       0.984559211620762       -1.22518077723773     
  0.632114681917765       -1.06691304660328        1.00200670111774     
 -0.712624041980142       0.464135066820807      -5.512534406936676E-002
  0.230486538057050      -0.112083025230975      -0.465039226658846     
 -0.327902278662386       0.525599914819259       0.685023652372629     
  0.225597004965417      -6.158143585584869E-002  0.172770329861407     
  5.894625165514594E-003 -0.146542067768670      -0.808396095884926     
  7.931865012790656E-002  0.363273118166093        1.04541682948849     
 -1.832259647369881E-002 -0.524477257290539       0.320022750064115     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.71862575099981       -3.64857628920088       -1.51624596796091     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.88545704975473       -15.3509793033879        17.6370836546702     
**************************************************
     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
--------------------------------------------------
  5.635091634297971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09913360273826      -0.227486744218430      -9.193751149872129E-002
  4.984805444039863E-002   8.04252913471198       0.170780940111814     
 -4.153668648900757E-002 -4.524060562723273E-002   7.99496076305499     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86593579240482        3.33846784955633        3.03750729999454     
   3.84823555976144        3.64180844821596        3.35636853201083     
   8.05953302642703        7.33739229891260        2.96841721827515     
   7.86705069872887        3.76693093945059        6.92058926098680     
   3.86968963345862        7.49863697784939        3.37419297317541     
   3.69748528515147        3.21491299751150        7.41421645869539     
   7.88829170905443        7.54845333264103        6.75134332502757     
   3.79696757069400        7.55041483952635        7.57622418771302     
   1.90036871000039        5.63537979870926        5.31802709745153     
   5.63274734816806        5.70294779637804        5.22189623592399     
   1.74496294096144        1.81048523151806        4.99465474730007     
   5.67020309659040        1.70536814174065        5.17677759316244     
   1.86530910978559        5.68725423915809        1.21419719593825     
   5.88307334100552        5.51733572671890        1.11904106091708     
   1.72853678222671        1.54335094172977        1.17505005956726     
   5.92932871487011        1.43050430537656        1.01743669966524     
   2.25685839296072        5.47355094443889        3.35206975516564     
   2.39175812854447        3.64901719273762        5.74452182757432     
  0.103735805856956        5.08699807920277        4.92319557045584     
   5.30463012938276        5.49135448758514        3.34809862356349     
   5.39735048573137        3.76171120556768        5.64733415581741     
   3.69191460073977        6.32243254550650        5.54474704398829     
   1.77470927233601        2.34304256385141        3.10049876470946     
   1.41938753861601      -2.423233880174535E-002   4.69694917022711     
   7.94061226397099        1.92162885096163        5.10368608033339     
   5.98753126686248        2.12901406369081        3.32724982631528     
   6.22262060930248        7.52612629412739        4.88234636794906     
   3.72407127221033        1.33587562037593        4.84391165538766     
   1.21452540595024        5.95107274956322        7.12459745629344     
   1.39586651674983        3.69342236391114       0.723225579005877     
   7.81475740150542        5.49630969784842        1.70208599495454     
   6.29123174588975        5.77927551100478        7.13733686516988     
   5.98328917847296        3.71073922626378       0.633401967395958     
   3.80442934812223        5.19215924394281       0.843774686477881     
   1.87514177214402        1.20579085493249        7.02081238018094     
   2.19250341241403        7.52691597818477        1.42636721730730     
   7.95121686896681        1.02469061237356        1.10883638843905     
   5.54319214903467        1.13985362317069        7.05516428347451     
   5.53550966285828        7.43893196763020        1.28014974665835     
   3.68182815258182        1.71978861265020        1.20930573048586     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.707131744035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.165896684293096        1.42094494234977      -0.664529320213968     
  0.298944866793625      -0.455323541217855      -0.178929435663653     
  -1.07465674967683      -0.184215179331006       0.851145180530112     
 -0.910436853515015      -0.273495659497317       0.307048454023080     
  0.167977706289273       0.165954536488461       0.267432356434180     
   1.27701002170818       0.725780995577294       0.485799757276713     
 -0.280457025812239       0.852902766264221       0.314838139970532     
 -5.764693488463998E-002  1.789288380887732E-002  -1.03941413646971     
 -0.174150003818206      -6.910812025560614E-002 -0.997539866718455     
   1.06325062569847       -1.22788446047238        1.31462583799259     
   1.12146919021260      -0.793158012421557        1.98768980450929     
  0.713072127086323      -0.508232384433635      -0.156445069050459     
 -0.684607201196508       -2.61558678949398      -0.465830266417418     
 -0.825503412383217      -0.177771268447126      -0.341701841929599     
  0.762937204681760       0.969493119642432      -0.676123256575908     
 -0.385684890914013       0.781772567827305       0.769345759029755     
  0.172812047456312       0.433563010866150       7.289661661798079E-002
  -1.58226197202312      -0.963416822563388       -2.45190826006873     
 -0.466229353396436       0.881445328952596      -0.267367324329116     
  0.170374939555261      -0.109824713664633      -0.181412168536330     
  2.773723177864679E-002 -0.287769812382975      -0.924588294656902     
 -0.431314399504083      -4.445052880165011E-002  0.255186286399572     
 -0.290574445365557      -0.778789465386397        1.23963653657004     
 -0.614377078959387      -0.198297695304202      -0.832584357922645     
  0.698519425615298      -3.173555205404120E-002  0.578594475756903     
  -1.20680286211240      -0.474799714109059      -0.820910012188548     
  0.558387883686891       0.191607588770381      -0.317524529935251     
 -0.746798713398695       0.389805402812794      -0.393029598456698     
  0.697019252479242       0.556477110436132       0.403117304886588     
  0.582837347849788       0.637914285250736       0.778512598593934     
  0.886796964442348       0.417808578429621      -8.684753450368396E-002
  0.320044911557052        1.11539157775735       -1.36108212871363     
  0.684797834363133       -1.57559172687717       0.977951170875358     
 -0.525113871898388       0.930989213741138       0.210382936775457     
 -8.589047947872377E-002  0.178808214403664      -0.389704660334788     
 -0.320813231698757       0.166834318714507       0.855232636304797     
 -0.165111765435069      -0.198466417632363       6.329433060325189E-002
  0.288270838221108       0.484258979074069       -1.09484503990002     
  0.130389530226917       5.549696813194026E-002   1.23574566785080     
  5.064691656172992E-002 -0.413417605547307       0.676555761998134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.1328017870073       -5.03701925854161       -7.81318462865414     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.12567875564026       -16.5105122263916        17.5425377307626     
**************************************************
     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
--------------------------------------------------
  5.635091634297971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13773408997038      -0.106670468907152      -0.116017630896299     
  4.976696579434860E-002   8.09074057476596       0.245434640090440     
 -4.096269205981955E-002 -4.461542683374095E-002   7.88447860083482     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.08889297473467        3.34519487314060        3.12976769792259     
   3.64401538352555        3.43514459366092        3.44903849921450     
   7.74738322879629        7.27350460053141        3.16003534660598     
   7.65263520860591        3.45219945785011        7.26528540613478     
   3.81987947467321        7.50389165120691        3.47274158771123     
   3.85510084827505        3.24427767707810        7.29341112912972     
   7.68452963848398        7.37020784207528        6.87664640082081     
   3.73212208740897        7.42521143841845        7.44482334127464     
   1.64344504341964        5.44205859522400        5.34838408749298     
   5.62014783892230        5.33771658276285        5.12538337726452     
   1.66392525364932        1.48521575241977        5.24543077509660     
   5.69495324258160        1.30711710842442        5.03546124955806     
   1.73571965585226        5.43508037044581        1.29944204543369     
   5.77964366019738        5.33401495291336        1.35957792787849     
   1.75438776897017        1.34598783186817        1.30795675346666     
   5.81185582709486        1.34457218067772        1.27638285823366     
   1.81259716800339        5.10109255026501        3.34786186671711     
   2.04525522198681        3.44121493007897        5.70875915477147     
   7.77004395452446        5.07490314399143        5.00465517215084     
   5.36881337151564        5.57071906897700        3.15846250226296     
   5.17178164793536        3.26691449392988        5.06524144068479     
   3.64919592892226        5.84318049692947        5.42294555488115     
   1.65292072424052        1.80587304706331        3.37008209568841     
   1.20866322300212        7.41894869982933        5.04518073961510     
   7.85445142834773        1.86335918664115        5.53454043758592     
   6.58024401133973        1.52413897377283        3.43030270154351     
   6.05666949946293        7.31708154575169        5.14738736407877     
   3.59447144614056        1.06884533168754        5.00682309304568     
   1.33401735074226        5.76324126294526        7.27246161302911     
   1.35577329915296        3.27548404719271        1.09221046369779     
   7.82970128468186        5.37806810947192        1.50860802974051     
   5.62661132598487        5.02396558297511        7.24922886151124     
   6.12766571143141        3.23271140600950        1.17853160412637     
   3.55680475878753        5.08069453865285       0.957635960080953     
   2.03245881092874        1.14570685193660        7.09878660365661     
   2.07200534756348        7.35206563908438        1.79997017807349     
   7.70973913889690       0.815827238923736       0.732527817687191     
   5.18148975818980        1.12797048700815        6.97511246599109     
   5.29300765816123        7.50364832133424        1.57678056516601     
   4.02547964662923        1.66611388755890        1.91222404591155     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.539828840469     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08279165807085      -1.189917478103559E-002  0.593196056250198     
 -0.580129915788327      -0.149660514953132      -0.576473347843611     
  0.425866376659888       0.186010785268169      -4.876898388426947E-002
   1.09631064199109      -0.536001159518496      -0.985724384907933     
  -1.20078804282444      -3.698519033873780E-002  0.183812565440660     
 -0.768683846324675      -0.301637346207625      -0.679648915092922     
   1.04431773649803       0.675135109862392       0.714572967643332     
 -0.671126766245047      -0.266347022086221      -0.581159176175691     
  0.210776013908413      -5.070595155118438E-002 -0.198175649988424     
  0.541944911094148      -0.836939613699195       0.794430349661265     
  0.313448058579527      -0.575561900149047       0.755797647967107     
  0.554505562169270       0.598037882483275        1.42443636424071     
 -0.476906192092482      -0.582050537052676       0.362174661636986     
  -1.22348756862935       1.490144263574589E-002  -1.13582531116983     
 -0.505879878571184      -0.281210857330423      -0.630218301028525     
  0.323075883024973      -0.878470978682899       2.607794810607476E-002
  0.395472681541383      -0.192446159220605       0.981943370346872     
  0.273504869486681        1.58068172001239      -0.560170696449727     
  0.759484940513891      -0.246151752185498       0.105308407733059     
  0.417353375322689       -1.04559710588319       0.316326016545814     
  0.704306266327023       0.871979067075911       0.901197485571265     
  -1.65948479298701       0.166252792092387       0.202895130045948     
 -0.653520800251034      -4.301562908099862E-002 -0.755128680928024     
 -0.397882019161284       4.229484612235570E-002  0.183985288791135     
  0.278648035476189      -0.887186421845314       0.595926455615038     
 -0.655918568612106       -1.26208142883563       -1.97266815367987     
  0.283597376374611       0.877644115365719       0.162372073299521     
 -0.346483328710649      -0.530433298736102       -1.02567486809077     
 -0.386893725536218       0.196871155158743      -0.879274947356689     
  4.974379605327031E-002 -0.177519721983395       0.102186871384942     
  0.275446129879271       0.743553416876186      -0.115069823501926     
   1.22938695923305        1.10560009719662       0.382131503926718     
  6.658940728820649E-002  0.303943669159842       0.296147547732872     
  0.255919714821098       0.178417652188157       0.486775579360992     
  0.184201975689471      -0.843460703951212        1.30766445343644     
  3.623615935460172E-002   2.12091792863789      -5.919978035832617E-002
 -0.370451009350397      -0.170049606391332       0.540554184831029     
   1.08694450413499       0.295516205148796       0.424805721586827     
  0.941114751708614      -0.144928791053013      -0.846864372168786     
 -0.773435031382337       9.854345266438119E-002 -0.801430725354252     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.7798041056225       -35.8995427555302       -20.6335193222840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5269909569404       -16.5653835779260        28.2158539385440     
**************************************************
     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
--------------------------------------------------
  5.737387972527712E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13948251418840      -0.107942764583196      -0.116651708381435     
  4.975015929140529E-002   8.09325193133782       0.251762024436346     
 -4.096295318558588E-002 -4.461571124468990E-002   7.88452886219373     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.09187690419626        3.33716606577990        3.13246604685351     
   3.63101635216660        3.43327539582718        3.45083770022047     
   7.74336798111146        7.29108008716844        3.16524435901723     
   7.68473012203862        3.45455652985863        7.27100862227227     
   3.81680942302986        7.50550356375598        3.48695083180065     
   3.86019654789825        3.23261718980782        7.30520466332492     
   7.68368860630813        7.36425966628263        6.87424085679171     
   3.73995580382290        7.42550209163902        7.44305855484276     
   1.63779113334398        5.44864898568682        5.35425503347896     
   5.63122237560303        5.35950735481775        5.12759920847756     
   1.66212273402006        1.47300651214484        5.25618918535925     
   5.70389548078500        1.32254145619805        5.04600865429764     
   1.72540616762787        5.42020578848333        1.32160439841239     
   5.76961024210096        5.30135550114751        1.36653520087102     
   1.76256429001180        1.33244509576847        1.29164362247995     
   5.81611480560585        1.33323205292794        1.27159652095373     
   1.81439397188316        5.05751594253659        3.31924230132344     
   2.07668444885876        3.46013557504583        5.70666888271676     
   7.74243883701803        5.04239985096846        5.02717863878771     
   5.37844956634694        5.56752259812322        3.19728029447864     
   5.17253924961750        3.26557151706892        5.02632716240676     
   3.65335140587460        5.82586010554722        5.44429034480478     
   1.66653834355817        1.82463773856174        3.35298345352717     
   1.15544853152453        7.45691084959932        4.99816433403616     
   7.79029421479633        1.88730011082936        5.53469982936871     
   6.58618572379037        1.49568031816650        3.48064347873703     
   6.02111472090057        7.35138662593286        5.16728154678042     
   3.54349262464843        1.12009646594513        4.99711782413074     
   1.29714811088341        5.78873289118343        7.29560485056184     
   1.31895314483752        3.23074800811522        1.07304807960148     
   7.80150515911740        5.35585289226315        1.52517660003955     
   5.65737478503461        5.02936793516470        7.20180537848984     
   6.13703684758547        3.24499302852409        1.15454712619019     
   3.60026333351199        5.05273763034107       0.978606829000413     
   1.93727709158997        1.09718375275731        7.14062421903962     
   2.01159976998373        7.38938721897789        1.79660407281366     
   7.69350426846192       0.812766414914637       0.733887737874076     
   5.18348510339144        1.13087577748714        6.98219470242586     
   5.31824176830777        7.54404749223115        1.58602809668297     
   4.01400589612252        1.62875919009204        1.92685786112189     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.620982656845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.24922010720068       2.641617967696834E-002  0.563992124937513     
 -0.530667059029743      -0.215041488074095      -0.654721046723216     
  0.223634403086507       7.678544760152554E-002 -0.488665039139701     
  0.773425612275557      -0.471474416263488       -1.10099866501162     
  -1.15289687908016       0.133722601322244      -0.119403381129074     
 -0.589782447347832      -4.098720087331549E-002 -0.833556401610300     
   1.03363332651284       0.733746827750823        1.02954713622541     
 -0.626520386040047      -0.331300539614604      -0.326508751672283     
  0.228972259290119      -0.217855853166645      -0.242262808584451     
  8.559893037806993E-002  -1.19772855688244       0.698491188345182     
 -0.277210688099134      -0.217859187476511       0.437382959255924     
  0.322888615022668       0.580230323311337        1.69095257976780     
 -0.606502805311608      -0.174743464921731       8.695678010864311E-002
 -0.784024274113337       0.183097593917245       -1.25320802811842     
 -0.874950518407079      -0.177720728882784      -0.460387366528341     
  0.281603599797159      -0.450093311320492      -1.894872552027537E-002
  0.417061614170706       5.603193924803678E-002 -0.547492255868170     
  5.261545618404127E-002   1.56723715979293      -0.426835121058614     
  0.753817989070271      -2.173529101718619E-002  1.460984423140369E-002
  0.232659971427148      -0.704733869321896        2.11188981513193     
  0.708255543736652        1.03932739307735        1.11785152144201     
  -1.40906266212872       0.416910490053992       7.846544217402186E-002
 -0.786766259347948      -0.200561872322576      -0.832271234329750     
 -5.499982133639909E-002 -0.462917969544090       0.509288583280313     
  0.881913066884925      -0.926167528083619       0.652874234601934     
 -0.444522538490837       -1.08782734714101       -2.86221231183081     
  0.222819764406884       0.523242230534609       0.150475778023623     
  9.784599686898179E-002 -0.888884783236787      -0.622255931784464     
 -0.123836776421706       0.104636461892378       0.864575319450394     
  0.491856228619810      -0.645312063918644       0.236551931918379     
  0.545499063997351       0.719534188640015      -2.126638792070995E-002
  0.965398116835958        1.15369727659559       -1.10804907949842     
 -0.120102380824492      -0.494502357447841       0.373778038091898     
  2.624016209031868E-002  0.258008523869922       0.436068123894210     
  0.576282342450770      -0.810337804007910        1.08496694132176     
  0.380957091753851        2.29584372622232       0.232470845353731     
 -0.271615643338480      -0.185343915707817       0.605381278374414     
  0.741436851498215       0.262393755422922       0.410321001094253     
  0.608983292084711      -0.479748809679028      -0.603103876640295     
 -0.748463767574416       0.275925869174502      -0.871439364503196     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.6505632487515       -32.8414475077667       -24.6556260338213     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2718114593059       -5.63725420486598        22.9261197718478     
**************************************************
     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
--------------------------------------------------
  5.737387972527712E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14076447476820      -0.110248233960365      -0.113354847689356     
  4.972571105048152E-002   8.09393796967707       0.257339035004256     
 -4.095805187170197E-002 -4.461037286968847E-002   7.88358545973462     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.09286851315527        3.32715706359910        3.14082356881090     
   3.61809070562497        3.42988726202904        3.45255440838654     
   7.73942449284494        7.30755152409919        3.17163630323883     
   7.71744242119426        3.45675134477112        7.27697151877316     
   3.81212832218092        7.50518941168203        3.50179104016352     
   3.86340519794130        3.21788829912895        7.31570595762702     
   7.68378824811249        7.35798107923990        6.87587214446887     
   3.74545933755651        7.42217779761125        7.44087572888201     
   1.63297383510271        5.45379025911057        5.36019625750325     
   5.64232209914075        5.37571592701509        5.13920354212396     
   1.65915747454122        1.45899883623571        5.26812598138993     
   5.71234494720362        1.33869590695897        5.06575598056985     
   1.71237257600778        5.40565855496865        1.34562967160794     
   5.75522945177562        5.26799760227844        1.37054645953425     
   1.76642704306680        1.31943700957395        1.27380702021399     
   5.81970501426169        1.31809692263422        1.26956350384205     
   1.82267616074154        5.01323785879750        3.29196257380733     
   2.10554165803367        3.48289825784134        5.69708204841860     
   7.71680152598960        5.00991987723072        5.05065291779586     
   5.39611218520423        5.55309863454569        3.25677163584822     
   5.18647464919954        3.27397958725567        5.00752058068279     
   3.64818349690231        5.81160682860300        5.46664276727569     
   1.66463944233341        1.84240015809580        3.32962796098782     
   1.10162200215924        7.49624202149330        4.95961986187268     
   7.73860978590501        1.89332427707935        5.54824143471611     
   6.58890054233709        1.45254421159936        3.49574027597996     
   5.98687042098544        7.40002684396754        5.18706336049617     
   3.49613248409061        1.16282290074194        4.97878108694643     
   1.25511571541784        5.81630509235954        7.32156256606908     
   1.28924803292550        3.18972436841348        1.05784423542085     
   7.77767175146098        5.34320570397358        1.54299700815522     
   5.70443167032030        5.05027036594830        7.15389703015141     
   6.14440582960887        3.24365073065455        1.13899854869976     
   3.64491751256049        5.02966968586819        1.00428120258167     
   1.84712916208488        1.03780724683521        7.18807343854437     
   1.95698069385631        7.44430558247013        1.79263662557228     
   7.66816361794365       0.808551207280054       0.749157319614470     
   5.19805876542707        1.13241317560288        6.99433322630852     
   5.35593682893938        7.57856802849246        1.58937679619860     
   3.99698202823244        1.59398270138722        1.93132691324883     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.852659896191     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.44955556964037       6.490709405200390E-002  0.570759719814039     
 -0.231871289406045      -0.307967329004712      -0.525078668456832     
 -0.122032616471482      -1.251885531689012E-002 -0.849246030656385     
  0.354183454149432      -0.290814916471531       -1.24380019570104     
 -0.939590891790365       0.145916330205523      -0.282092287321641     
 -0.316338278130709       0.240689308829183       -1.00738906738347     
  0.840478430855255       0.735488796453002        1.20644319625192     
 -0.561578151955780      -0.439467402383236      -0.219770816885485     
  0.238260231867908      -0.316646116894604      -0.174491753618816     
  0.107692022948366       -1.36313808516257        1.00729030875359     
 -0.785892764227643       0.106774186346224       0.184511261620633     
  0.166010572085017       0.613546365644278        1.41818620218465     
 -0.495510991454105       0.277736970592741      -0.144754005549506     
 -0.545139730822010       0.359775170910456      -0.828207587219895     
  -1.09385083961719      -0.123324522114156      -3.652610289834982E-002
  0.291460453169099       1.349779382329724E-002 -1.465013828580845E-002
  0.278433213794062       0.357629634347554      -0.988421771380865     
 -0.203887022077094        1.45189084231405      -0.271028111748594     
  0.529226213751653       0.165647781348010      -0.132509652961617     
  9.861774574139674E-002 -0.378451487565776       0.863986462015000     
  0.542845795234727       0.460804663085395        1.18923418055745     
 -0.909702044600520       0.704721421205763      -7.778696492426486E-003
 -0.828117168043356      -0.329431881867916      -0.579790190547438     
  0.414668633675597      -0.900638341764342       0.894746962786350     
   1.32756803465531      -0.939807636946541       0.505656875813408     
 -0.393722737924956      -0.798423913078153       -3.08114477496145     
  0.173168744087143       0.521567236580091       0.189175410196527     
  0.518814774462599       -1.13064601066918      -0.177079893715859     
  0.124896191442419      -9.280254042725403E-002   1.41781341899233     
  0.852237981493682      -0.144896029656443       0.251790950300191     
  0.194172138236378       0.649542912825172       7.481994607357965E-002
  0.664562972863219        1.06583731110439      -0.509258628953725     
 -0.294716045547085      -0.813795295535010       0.420527355613719     
  6.989947357351431E-002  0.355693767832414       0.385374085034882     
  0.933683860111425      -0.646808542878656       0.300494901774827     
  0.668714009810118        1.30549592783703       0.433526532564119     
 -0.289931959097445      -0.142082983245414       0.599739624918304     
  0.381595472297442       0.297266022379292       0.508799327988280     
  0.206901748226828       -1.11565679991875      -0.400135227498490     
 -0.505775619899563       0.406702451949982      -0.935882795103879     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.9768262120436       -27.9988938062088       -23.7921411340710     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.9955272898601       -4.09766985119463        20.6324173380575     
**************************************************
     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
--------------------------------------------------
  5.737387972527712E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14122421369230      -0.109340453493393      -0.109340408263355     
  4.969369673421797E-002   8.09237189100139       0.261629251846109     
 -4.095319523579333E-002 -4.460508315669475E-002   7.88265065686925     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.09022121815310        3.31868707454064        3.15141174839561     
   3.60473064537006        3.42570194797353        3.45277316684189     
   7.73636283026835        7.32483854092533        3.17538337035306     
   7.74830857081155        3.46039680519487        7.28065744912098     
   3.80644732993296        7.50435147869545        3.51518178217873     
   3.86482532410393        3.20370796567051        7.32430659318860     
   7.68449615577140        7.35553459882243        6.87868138615485     
   3.74874162513685        7.41786609662011        7.43758713912507     
   1.62955092114528        5.45536151178635        5.36384460092246     
   5.65241653734239        5.38709634875842        5.15598283251656     
   1.65207532133160        1.44597769612554        5.28047095426606     
   5.72049957832518        1.36035306162481        5.09081730090303     
   1.69822524237546        5.39208228835638        1.36873336408738     
   5.73913223636369        5.23933120316756        1.36896289509296     
   1.76372166479882        1.30922300841340        1.25646204733856     
   5.82628966314054        1.30489047245158        1.26867400097770     
   1.83654988408633        4.97414415504652        3.26339315529881     
   2.13021546115034        3.50783962164691        5.68066669814960     
   7.69479674958904        4.98823623643220        5.06898564304517     
   5.41808927488808        5.53557666500406        3.32511665515455     
   5.21249048052400        3.28901355322423        5.00812079565578     
   3.63832689768679        5.80794173516487        5.48663169680960     
   1.64804878642140        1.85596652237806        3.30350167622105     
   1.05028884344462        7.53261123070488        4.93545708572284     
   7.70628924744592        1.89092078266300        5.57119425995724     
   6.58379062160924        1.40135599486465        3.47368722105843     
   5.95214719930299        7.46077465505240        5.20942899083680     
   3.46215664595876        1.18969775622835        4.95663120340543     
   1.21225138898466        5.83933846831173        7.34437377786374     
   1.26976789059506        3.15483796436319        1.04206862595691     
   7.75770210085972        5.33884933990881        1.56012296559830     
   5.76201472629744        5.08799677077418        7.10578657604872     
   6.15007483386065        3.23173331238522        1.13081622437632     
   3.69214881884704        5.01137390003579        1.03358400708588     
   1.76962438482975       0.969138397781147        7.23385999416609     
   1.90801748954584        7.50934365790163        1.78858817878302     
   7.63750058373203       0.806264730149266       0.774389815941434     
   5.21427279166828        1.14030996948602        7.01425143428959     
   5.39987896145035        7.59474450480433        1.58686097593342     
   3.97543842665537        1.56421474167842        1.92427918676531     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.904339703149     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.75228927193599      -2.360363588902185E-002  0.495220084019433     
  0.226494451852087      -0.517950980858230      -0.417811451439390     
 -0.519610809401062      -9.601905886168145E-002  -1.25998630925097     
 -0.111698004202155      -0.145650050606223       -1.25976666186163     
 -0.629141360375103       0.185250163734992      -0.502240759973459     
 -7.991373832615851E-002  0.438737068942135       -1.03856902236057     
  0.541970078084705       0.814818007731170        1.37919885661794     
 -0.407874103742971      -0.443329613603728      -5.052367528200660E-002
  0.104343013898469      -0.268363079237471      -8.739903515237246E-002
  0.190848201334007       -1.35287315479962        1.25288557277412     
  -1.17222550592674       0.363295431571851       7.075349581760036E-003
  0.315374824216515       0.609241496124288       0.770910379579132     
 -0.463871340632068       0.564006595924585      -0.495243538863551     
 -0.102346519777047       0.499765584096352      -0.399889910048930     
  -1.18384015635311       0.106062146560464       0.488137505775528     
  0.215003505211172       0.379432570484190       8.691558446234297E-002
  0.113240171622231       0.711643517899941      -0.649140248891685     
 -0.358653982759442       0.934146454640524      -0.110150612520429     
   1.17687091903813       0.298696590406661      -0.239857495399386     
 -0.194915446721655      -2.343162266666067E-002 -0.168357200851908     
  0.257719340414345       0.125122730001585        1.11725413457869     
  -1.19991168813753       0.866873590096707       3.253853800647063E-002
 -0.753778611370710      -0.378693654379080      -0.232145220498498     
  0.902753717572835       -1.00167847533060        1.28674455733393     
   1.64973802405047      -0.910181483480199       0.297166860447372     
 -0.565709478848631      -0.369037135743150       -2.64787583484316     
  2.520357589310948E-002  2.339293853867553E-002  0.234532386395631     
  0.729082539296001       -1.22027217133382       0.187286465222235     
  0.537313405740121      -0.390930379447720        1.22538444780155     
   1.12892108388160       0.420821995062302       0.259258457732338     
  0.421757555834549       0.506500338219376       0.125975979132230     
  0.310719981754508       0.932131875917782      -3.074319589006451E-002
 -0.397403819937282      -0.734801619647685       0.350404362965205     
 -0.422652289736729       0.435989642631024       0.264040865605248     
   1.23362743418793      -0.418431377912375      -0.711201658123113     
  0.917776320395178       9.922991907591610E-003  0.686542818595817     
 -9.360053664271706E-002 -8.947744556614309E-002  0.457219355679616     
  3.112842617400813E-002  0.327629905283873       0.490786034885204     
 -0.270218445327794       -1.71632387911314      -0.242607119982580     
 -0.332723879492826       0.526935589836933      -0.938298432100398     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.3796827955046       -19.6990132951642       -17.0850065083161     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.86427160855878       -5.59626768092368        21.3461649673288     
**************************************************
     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
--------------------------------------------------
  5.737387972527712E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10106437834040       2.940765324608585E-002 -0.123367389824136     
  5.161980049095692E-002   7.99459599190917      -0.231200549500917     
 -4.244069935578824E-002 -4.622523134261079E-002   8.16896471028639     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88812469790897        3.62459125297822        2.68900326342232     
   3.74062681458734        3.18745616708344        3.50417942972637     
   7.87116005751878        7.74320879073857        2.94082348314518     
   7.51754729267346        3.45105442000810        6.89057548746617     
   3.68292765393213        7.06282431000671        3.17152321791406     
   3.70821509265998        3.26441817475505        7.39187557689183     
   7.71346715117794        7.42878923564815        7.17041589330389     
   3.54310122923681        7.37826375465825        7.32928328244416     
   1.70214988470038        5.31807955505000        5.18685298054087     
   5.80069652806407        5.39251237480419        4.99193258057072     
   1.62626309150933        1.33676542856079        5.30630898851173     
   5.71474681044910        1.29224426080318        5.20664907771156     
   1.59985370892763        5.41811417585873        1.00135215329187     
   5.71701510323773        5.53418571456316        1.09145476640503     
   1.73075315982200        1.32544269655175        1.45328718783840     
   5.53752382277719        1.49611148292942        1.16200384758450     
   2.20767304521520        4.92049428640694        2.92238206256254     
   1.92269077074264        3.32556200736177        5.57686228152356     
   7.95549743223655        5.02714949386684        4.57553348439762     
   5.17877057016316        5.08814445394405        3.13300671987295     
   5.54142064092024        3.20686896041930        5.57761456369776     
   3.43646679582005        5.29815832049370        5.31782554104899     
   1.43144437920970        1.63788518190915        3.24281011469606     
   1.82152786906330        7.27501003864164        4.68749736566642     
   7.76671320363670        1.35481537405447        5.69559663113943     
   5.94672517104095        1.84190910243563        3.03314576123632     
   6.03064520241247        7.42465308662737        4.83454688081592     
   3.80792156088235        1.16079453059337        5.00113132118618     
   1.04998398075905        5.85785558639087        7.19972250023012     
  0.949266278613712        3.62957732614428       0.818360579603567     
   7.76990368613619        5.85271913332529        1.29283671773689     
   6.18399513865573        5.87203267069425        6.95956089091888     
   6.06301680864797        3.66783396373279       0.847449366779858     
   3.78208869639738        5.40082782078911       0.459517215121172     
   1.84282876135103        1.12836377018473        7.72996515774281     
   2.03716087511076        7.22780382495882        1.36962011185580     
   7.76589341112836       0.985680014355648        1.25658733954728     
   5.05964972207818        1.24223025452329        7.45785243504781     
   5.11549921583647        7.42661246429515        1.29225450682878     
   3.52369703759225        1.79074642579477        1.67530544389454     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.828767161009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.630636647096184      -0.360498722288290       1.397167991513825E-002
 -0.211247974738362       0.411014575514891       0.514754925630550     
 -0.226598975695662      -0.767424120361055       9.758227594646951E-002
   1.40839545077930       0.962990972735226       0.823602134314684     
 -0.381304966942879      -3.694901977169275E-002  9.456952122981495E-002
 -0.781621157842960       0.168842623872752      -0.472045944977385     
 -0.394466386344768        2.08805858611538       0.229189096916005     
  4.960192872528079E-002 -0.570123161848567       7.187093420262895E-002
  -2.42624135225429      -0.367861968617678      -0.694102303354358     
  5.012068720887132E-002  0.608511186132728       0.790448248549442     
  0.943435901170569       1.125092848199505E-002  0.476834943375063     
  2.377285814650498E-002  0.148167096766125       0.401311878429135     
  0.284758757230741       1.630043431426887E-002  0.475460679615378     
 -0.423274440022667       0.351939133359845      -0.705519009957329     
  -1.30619914813234       8.657519665576502E-002  -1.93689572634614     
  0.711898608187273      -0.206572793081218        1.50817896029733     
 -0.825629695548772       0.209635129949387      -0.814834375494400     
 -0.250992088591701      -0.980055386170068       0.529614451982817     
  -1.18654888666246       8.801218341683388E-002  0.352507223391723     
   1.10130987172834       0.382310059524269       0.794743758580893     
 -0.162580654604850       0.918025418719895      -5.551067414539954E-002
   3.76945460262027       0.702092895105300        1.17258041003374     
 -0.662030105541034       0.402906705492246        1.29705606704188     
  -1.25670144738726        1.05841409146842       0.336458247481839     
 -0.812959035180335       0.311420789015145      -0.503927047158006     
  0.335530457515404      -0.260037463738594       0.458800347173544     
 -5.074515624723908E-002 -0.419868046410959       -1.08106466289100     
 -0.498159408548956      -0.187554087939125      -8.103869927409836E-002
   2.09086942548377       -1.66043887543657       0.417963545852026     
   1.02645447143931      -0.210502775482783      -0.763941736281736     
  -1.14336706735205       0.676567539192482        1.10880804561745     
  -1.31083633302224       -2.03707375798090      -0.819464292340082     
 -0.231582197501142      -0.900111825187958      -0.919501489533033     
 -0.379378894575915       -1.37331692570346      -0.461353906084846     
  0.691521925818794      -0.248198454774810       -1.10410574486323     
  6.874209779891377E-002  0.167010520478030       0.247998608243369     
 -0.260493301111558       0.304097354741439      -0.950726697720656     
  0.668060894905755      -2.152760020837366E-002  0.573472347912426     
   1.32724193814242       3.201286840378927E-002 -0.453439609651066     
   1.26571701669800       0.478672857591631      -0.974032456652028     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3190075681918       -22.5005438748482       -27.7521986808182     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.15216264282060        4.80372288421852       -4.71912070313931     
**************************************************
     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
--------------------------------------------------
  5.737387972527712E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10187095877483       3.520155583717628E-002 -0.137673965135241     
  5.170359986559275E-002   8.00246754807946      -0.237818920062038     
 -4.247404925557816E-002 -4.626155512734467E-002   8.17538388239865     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88899136381858        3.64216170680862        2.67782648170712     
   3.73895707063938        3.20691780290702        3.50107327631877     
   7.86442657083127        7.75076931332431        2.91007404535022     
   7.53508507095143        3.47155933185542        6.86996164323802     
   3.67402264418517        7.07849951263614        3.17203443775693     
   3.71558257547979        3.28241341126922        7.39257807173128     
   7.69508589555377        7.43200493216279        7.14481529495350     
   3.55511678342244        7.38333303453013        7.32464924825470     
   1.70897926012208        5.29787036458546        5.20342734202667     
   5.79984576044175        5.38404816657611        4.97961247912124     
   1.61769695732343        1.32938822450646        5.32800841852368     
   5.70097456599913        1.27899220890377        5.19673983182365     
   1.63284794819453        5.45405196471454       0.971900270353760     
   5.73765514418375        5.53652917300672        1.07009292346715     
   1.76770044473768        1.34114224933160        1.41725780232791     
   5.53925136745197        1.47422184189168        1.14025623005066     
   2.19115014922761        4.92940434607942        2.93843253987586     
   1.96093829571866        3.32608839494602        5.59688368959371     
   7.99359357304370        5.02043127517941        4.56994462550007     
   5.14805724045146        5.11748266773409        3.11522370194531     
   5.52696708427413        3.18423590620359        5.55444545279830     
   3.41636687410601        5.33023031151024        5.29040714774107     
   1.45826725692791        1.61483750378091        3.26935694105429     
   1.79100959291104        7.24670783779102        4.69004491385768     
   7.71721733876150        1.35151203675801        5.67932460742769     
   5.96517922545007        1.86634512835464        3.06947782747835     
   6.03256131335282        7.45161329256374        4.86308030103121     
   3.84313250563759        1.14934799385234        5.03264584155430     
   1.03473960883276        5.89188843208733        7.19822996679085     
  0.993885387945478        3.58030446373900       0.799010365370510     
   7.79352695965345        5.87537029011458        1.24541343216010     
   6.12706212786129        5.87307043282668        6.93805762063256     
   6.02064977257197        3.65924587341872       0.877251698913015     
   3.77345072769092        5.40585175390085       0.426963995789502     
   1.85411776508729        1.15306048743548        7.77603734613793     
   2.02952431025493        7.27772082746676        1.37000675289433     
   7.71418839635746       0.967125620052545        1.28580468113655     
   5.07786198694774        1.23162605989250        7.45867076836359     
   5.12137400196073        7.44863831309705        1.28806878477276     
   3.53651965779767        1.83127565094902        1.62620877371211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.364264995544     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.409458449229476      -0.597733246133900      -0.181924032063662     
 -0.123298648081257       6.566828500636501E-002  0.492808153313019     
 -0.114654992501920      -0.601941639343158       0.443382603685524     
   1.12552509934303       0.622151388289759       0.686262400080375     
 -0.427937671748942       2.215345481591598E-002  0.298040964042398     
 -0.611749732292269      -0.103759004352605      -0.429836172472234     
 -0.849249240907037        2.38132288157961       0.216989355004034     
  0.200933406326332      -0.446774897939838      -0.142750179128889     
  -2.92778378305193      -8.933571501798339E-002 -0.834107850695997     
 -8.418249907166066E-002  0.821061619214968       0.729298108822942     
  0.803445348761221      -8.143879357732316E-002  0.237746459067099     
  0.485286917910382       0.614767159159979       0.464694498806459     
 -8.222125990605370E-002 -0.584678994768066       0.749146791154546     
 -0.688449409210192       0.458329450691452      -0.531987998360920     
  -1.95584553709300       0.263409151333043      -0.241579050158734     
  0.882787103583277       0.108518138297493        2.10898814482683     
 -0.741691592216478       0.267201912858143       -1.13104587850527     
 -0.392255992938499      -0.900381767746987       0.559403610691568     
  -1.77560624699144      -0.111852178766031       0.381969806357540     
   1.27793530358046       0.373929853687169       0.727828161371758     
 -3.142552472644879E-002   1.46859331223366       0.177218601610782     
   4.71418524817535       0.677658647266919        1.26650287417789     
 -0.547304567315929       0.410665028727488       0.512193705368027     
  -1.07439731649406        1.26721699192104       0.366599018650391     
 -0.238125821312821       0.524045502824512      -0.233922649355508     
  0.118529342550007      -0.379509514905117      -3.669528868012128E-003
  5.160784647226498E-003  -1.29811037462747       -1.20396339026799     
  -1.20718456353356      -0.314465252170983      -0.281363442808457     
   2.39173133176766       -1.98497136787856       0.446223235386551     
  0.871851780881981       0.524886314040568      -0.592166688567703     
  -1.15352741693793       0.332172338768054        1.05866775392120     
 -0.962882423601753       -1.97472051837410      -0.548013345225615     
  8.860177166196548E-002 -0.679485512427014       -1.08562373958574     
 -0.565476121306154       -1.13235643890194      -0.314677416262520     
  0.603156956947945      -0.463223434366853       -2.10027998284132     
  0.163707125642712      -0.257377940234353       0.126266830741749     
 -6.459040308152908E-002  0.522209402152556       -1.46994307894740     
  0.559397718556246      -5.597078954037243E-002  0.519328095302009     
   1.21076053243728      -0.237418148579947      -0.489434149425475     
   1.53612470393709       0.561843687613203      -0.757404823513268     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.39410141383591       -24.6217298174686       -29.9505297178782     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0621770105769        4.84297854625068       -1.17410457314450     
**************************************************
     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
--------------------------------------------------
  5.824490219876654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10118823421687      -8.123945920765775E-002  0.205536541511475     
  5.222931604476024E-002   8.14219932615258      -0.168888304482227     
 -4.083270530090885E-002 -4.447384886489768E-002   7.85945881407654     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54657080403582        3.56701935176284        3.46859492795177     
   3.54182053737566        3.31469752537953        3.25540505750485     
   7.89248447160817        7.74311591199419        3.10698751468826     
   7.78778573888086        3.67769722292311        7.20606377727939     
   3.94671601423713        7.45255140836813        3.28140669933834     
   3.80487844886109        2.88921487101545        7.21000073562270     
   7.97987542199623        7.61016129125272        6.87787931252481     
   3.59040306241514        7.16835362577912        7.39796593143786     
   1.70203450941549        5.45539141531200        5.10124064057783     
   5.79463746468619        5.52926225023406        5.11377069684739     
   1.68784896931180        1.37276588867660        5.05881553787385     
   5.84531525117610        1.39272396558375        5.42145404212718     
   1.72827196643045        5.54609988822509        1.08369302764570     
   5.78454454774289        5.25990281530578        1.16053718013135     
   1.61975181740339        1.39688641684167        1.32857844734098     
   5.81855770689656        1.28149910793018        1.38838027060333     
   2.19343915965544        5.14828526377784        3.24166779634853     
   2.17519570931442        3.34582685422164        5.37237071272497     
   7.78070559231015        5.04954006814875        5.04087714633234     
   5.45576811434904        5.12028708268998        3.25614621385600     
   5.43979139782009        3.26231845226362        5.49611296699055     
   3.67651346768075        5.96629101943540        5.46804940159765     
   1.37041000145905        1.89059912391249        3.08586558417913     
   1.39269575939791        7.57052339968914        4.55650086676678     
   7.72902165121195        1.76565639091357        5.79661460672679     
   6.18597653357889        1.62716559507172        3.53223806161889     
   6.31029299076930        7.47765228455341        4.73818763346306     
   3.72299741000988        1.09123936172060        4.86354759969509     
   1.27373610292781        5.79878597046831        6.94783323817442     
   1.52074782098567        3.08985443006571       0.823452491075809     
   7.56158302746156        5.25697217496769        1.59206560930250     
   5.94768747872804        5.86440073116085        7.05131140179955     
   5.89849634505368        3.16071863908350       0.931655843362639     
   3.90100583368601        5.05399119179464       0.638192128737378     
   2.09823277772555       0.886668329145849        7.23111565065972     
   2.07203203018472        7.61604950987169        1.56493227960206     
   7.85321085339553       0.831139493764648        1.11767840302271     
   5.31247237262718        1.04494509099002        7.19974564126766     
   5.68458698103214        7.51769182867339        1.65756145007069     
   3.66203719973750        1.74015439640471        1.43861605694195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.335913410134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.295817365766766       -1.32370056095564       -1.96927663476877     
  0.975151413822813      -0.139576136810877       0.469362875954668     
 -0.732165278920878      -0.705367349847752      -0.909375318487247     
 -0.152058993535102      -0.717873273286317       0.503124559015817     
 -0.551978730680622      -0.626538400311536       0.492534164891043     
  -1.00010122922175       0.729504727995149       8.167973453492851E-002
  -1.38309616299059       0.178371974977429      -0.113308373799525     
   1.86446656301891        1.09322708735405      -0.748795760317063     
   1.53507376956126       7.118968333729579E-002  -1.03638517469327     
  -1.46182755731601       1.526969010739465E-002   1.52019081252489     
  0.858143471937298       0.713625538481512        1.04980412692553     
  -1.07167270802678      -0.960723488590425       -1.54821368252758     
 -0.161820576117848       -1.09924688715486        1.60437316660939     
  -1.48018733850486       0.576517735189639       6.143402933378124E-002
   1.94703649841587       -1.20598618533658       -2.25241059102177     
 -0.463104316918990       0.144795062761856      -0.311364131439759     
 -0.886358344087042       0.457299992971310      -6.723051954932777E-002
 -0.848648648894505      -0.929172540732291       4.469316083248298E-002
  0.709219823270784       0.404194058631766       0.940600808710775     
 -0.339345645802371      -0.247696560337376       0.268915760904109     
  0.435361445016398        1.27831407947675       1.747879573658140E-002
 -3.208028122752832E-002 -0.151043396614685      -0.980226934550268     
 -0.744381956398360      -0.173302211418825       0.738323016520217     
 -8.801196876476543E-002   1.20742566093528       0.904531134788884     
   1.75138736025473      -0.459159221135566       0.110069965209953     
  9.220747963403925E-002 -3.957494342324776E-002  -1.29413843816576     
 -0.443248112926400       0.390620909274157       0.861751511187101     
 -0.400519608352269       0.250665050048901      -0.335434152644537     
  0.129652828401073      -0.101809633531508      -3.765585096915245E-002
 -0.835301643115625        2.55925651617146      -0.793445088609301     
   1.85312075930321       0.245904140764049      -2.429007095026066E-002
   1.26932055351154      -0.222812797095985      -0.256513026966550     
  0.960445403005094       0.611188112053533       0.225462430542870     
 -0.437913898757083       0.426625446854959        1.08565608778063     
  -1.06997059321616      -0.307384602308736       5.186951837349821E-002
 -9.734564723147392E-002 -0.317693567520670      -2.180129839902093E-002
  0.198251506456993       0.414712346545136       0.431550366350163     
  0.454001159177026       -1.18170778123692       0.363151357183829     
 -0.606561290127108       5.467897854035362E-002 -0.372292185738371     
 -6.635346070668795E-002 -0.890188609198055        1.25733643878892     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3789145877572       -8.43567076953066        15.9526060178779     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.22833830456383        1.00974743901288       -14.8209025078886     
**************************************************
     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
--------------------------------------------------
  5.824490219876654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10195701417340      -9.576039402758575E-002  0.199054732220643     
  5.217629557288777E-002   8.14095263620009      -0.160136415233163     
 -4.087143614026429E-002 -4.451603341974026E-002   7.86691370677886     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54034213447873        3.57111117608814        3.48650583755439     
   3.55466676015876        3.31186124659930        3.24693610619054     
   7.90266784936474        7.71772345987424        3.11410190956659     
   7.76847846177120        3.67012719373424        7.20223667035156     
   3.94920662019956        7.45234638050116        3.29403083905166     
   3.80418359162380        2.88594969290232        7.19628425536918     
   7.97970917536639        7.58017957076787        6.88696354342779     
   3.60290317479619        7.16649322794439        7.41503151592736     
   1.68308080943513        5.42601506399485        5.09011543896231     
   5.80081794040660        5.52783493835402        5.12474109816710     
   1.66127894329073        1.39976756238206        5.05489938217233     
   5.85836767851016        1.35697160095882        5.40025250861203     
   1.74369287466878        5.52549764254095        1.11590153385974     
   5.78874927262093        5.25154458953250        1.16755496354801     
   1.63605678566606        1.39789169004825        1.29292220222616     
   5.85002137337598        1.26603192872369        1.40762793562663     
   2.19348499207367        5.13076393007970        3.25172967606200     
   2.23398511946728        3.35590129380805        5.38004897279709     
   7.77273061976772        4.97657630511157        5.06707628177812     
   5.47263277387990        5.08954525371948        3.28569765975705     
   5.42201814183284        3.23645301965428        5.46368582696819     
   3.67177667057367        5.89976311648095        5.50410757660711     
   1.33589143934450        1.86365005732144        3.08598477675346     
   1.35597234214353        7.58601616837941        4.62163463600508     
   7.71786706895238        1.78080318258393        5.80181999330605     
   6.16583375991172        1.59354730987036        3.59608097010099     
   6.33100885721244        7.42269251539014        4.72798900635175     
   3.67992686795146        1.06748645633514        4.82673768489915     
   1.28112861356164        5.81544512454006        6.91721726885694     
   1.53301959085282        3.08248995363457       0.860869308122088     
   7.57541879397168        5.23488513423015        1.60376815380227     
   5.96657090504818        5.80500897154854        7.06600253673152     
   5.89709285360236        3.13992091255802       0.915546858995327     
   3.84480474711069        5.07084184025665       0.643311086486494     
   2.13496730704618       0.967875293042150        7.26460947472324     
   2.08567636431255        7.56248000904633        1.57092856783901     
   7.83891446072267       0.798466566359859        1.10795398172585     
   5.31603827329326        1.04933753497131        7.25959203571445     
   5.62145673892719        7.52149858353144        1.70940886080578     
   3.67908968050019        1.70317283982614        1.39476906990228     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.946141713823     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.217773400378154       -1.94264723856142       -2.38912726898165     
  0.883315825568915      -0.348269046780727       0.426568556239494     
 -0.411342584205127      -0.569264614144024       -1.08004277279881     
 -0.120062168455830      -0.724580614275413       0.745157303021284     
 -0.881037563720553      -0.845933089826882       0.458566815102393     
 -0.719423374909124       0.824301775120089       0.210881462119680     
  -1.26731286511811       0.237255079371952      -0.106142789051668     
   1.56702284478000        1.08796044963782      -0.806802988135969     
   1.95418517355262       0.279909834122297      -0.667401263559926     
  -1.75768640070708      -0.383327287894558        1.49927721579981     
   1.05970284469967       0.592150661345924        1.07847190442939     
  -1.53927686607298      -0.737451353550024      -3.141988691911568E-002
 -0.242949066756242       -1.06304678947214        1.10397656072166     
  -1.64519919789259       0.454316241786974       0.141156384573597     
   1.86169206468621       -1.62605663401265       -1.40022384678473     
 -0.960132788677785       0.259002149113066      -0.597864255986300     
 -0.993756158597207       0.458409961728243      -8.973305856450471E-002
  -1.24523263677154       -1.10586103086954      -0.199882232755151     
  0.866625599551967       0.813713896717016        1.12577396361946     
 -0.347305989778293      -0.169551174239902      -6.133943642727651E-002
  0.446458570330097        1.22264225433788       8.928326762494586E-002
  2.482111021549816E-002  0.140144962271628      -0.994911184700988     
 -0.597398460772987      -0.227855277840526       0.469322991706322     
 -0.125514526119856        1.12540762542220       0.703175976660550     
   2.12891835573252      -0.513561664501731       0.135971749469729     
  0.381801082480701       2.881512689999367E-002  -2.44790227533300     
 -0.516696365768056       0.526047020373661        1.09821349749551     
 -0.407467939291733       0.444843496618778      -1.334606066841439E-002
 -2.773831496880771E-002 -0.247641367286517       0.526407717305478     
 -0.908203324211475        3.04046992923923      -0.911736760152005     
   1.52685368992487       0.359899705675182      -0.104461249177391     
   1.23824565691949      -2.740669249291133E-002 -0.142509796475775     
  0.999872537664993       0.806738893043447       0.484443674216117     
  0.272515337965327       0.263446374158861        1.18147955268909     
  -1.27427507611253      -0.806416025025686      -0.195997917330829     
 -0.225252534402417       0.147627968974881      -0.166584396696435     
  0.401424419597556       0.392265938950947       0.445824218792307     
  0.627943009702350       -1.41084444425403      -0.634287074974214     
 -2.892656652564875E-002 -8.280551463999522E-002 -0.696695734535594     
 -0.203660111268537      -0.660510243075066        1.78082999507344     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.1604857854847       -3.93948145621876        23.4948604600204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.24951377053668        3.42424368199034       -14.5686358528185     
**************************************************
     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
--------------------------------------------------
  5.824490219876654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09680168504448      -0.174506774195919       0.125278938639082     
  5.166275689517628E-002   8.12385271386526      -8.151139208193474E-002
 -4.124401914511709E-002 -4.492184048361407E-002   7.93862829830565     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51282871138184        3.54620794242901        3.48309201662154     
   3.66514842297560        3.28912172640722        3.20336289404903     
   7.94958038809633        7.53912420626227        3.13451114862127     
   7.64938465033350        3.60515716377859        7.21622651428527     
   3.92856550965418        7.40610896679974        3.40732490368739     
   3.78408892910431        2.88723748592775        7.15534476348036     
   7.91874599906202        7.42912420078531        6.96629956506116     
   3.72048707164781        7.18372188547248        7.53001973502928     
   1.75638414184338        5.29584908265197        5.10700515323414     
   5.68710005433871        5.42397647192144        5.32011397368653     
   1.57122584105006        1.57628147309734        5.13140214909268     
   5.80888871983769        1.15093759840257        5.33687222973306     
   1.76002168552980        5.28349082661906        1.36852579320399     
   5.72379870796534        5.25255007291736        1.26922879528187     
   1.79427472734852        1.34411389959850        1.10573034638235     
   5.93612637994392        1.22790211634165        1.42836253855901     
   1.96724615823605        5.10371954650419        3.24099233232335     
   2.19515041008106        3.23994041445810        5.34166206614229     
   7.89581003083159        4.85972721796537        5.29472462012412     
   5.44177696843506        4.90747997075366        3.33587893871218     
   5.48300697868013        3.15713103506407        5.40058399754327     
   3.69940909912470        5.66861537376591        5.47718134105849     
   1.07273526242798        1.63379868153866        3.19000740906712     
   1.13485947888760        7.82247278522058        5.03178736790038     
   7.99716896556539        1.68941544510312        5.77913776709463     
   6.17474301677765        1.43040294182684        3.23620349939705     
   6.22715998807817        7.40874243652976        5.00762188156051     
   3.44885277574741        1.15156078052803        4.75620119255978     
   1.41672885190427        5.85524822463407        7.04188529567533     
   1.45809047167063        3.66308218762215       0.891018480164882     
   7.90513909269450        5.30345160217660        1.67022737584026     
   6.23714897288198        5.54215387010440        7.23470817675395     
   6.06043610169482        3.11920754107039        1.02910666851896     
   3.69962466203465        5.13349461438152       0.938768147622740     
   2.08427961667369        1.11902589699189        7.13289312242699     
   2.07411590720316        7.34534215201309        1.50448787789629     
   7.89190897845907       0.681343393228137        1.12918146660232     
   5.48627192933574       0.701178241228428        7.19786194490362     
   5.41706702207655        7.47758815033935        1.66877234628835     
   3.70448368938070        1.48788979233676        1.63441612905704     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.847763903141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.340425641297260       -1.39117300030783       -1.69458249457415     
  0.338518975749362      -0.466975626546000       0.758167369889330     
 -8.245800240973392E-004 -0.232274113135995      -0.555676529571068     
   1.06346202214538      -0.422166228587243        1.62031027900802     
 -0.921859184114765      -0.136657630663695      -0.607446784465616     
  0.111322059576398       0.553643748031697       0.161694435909323     
 -0.603132662336455      -0.206656333058173       0.835680100714455     
 -0.451213782889288      -0.395723077822952       3.621385661129315E-003
  0.354064513568484        1.27838516053802        2.43807194331809     
  0.171948429524657      -0.670492362833795      -0.171780722930727     
   1.09613590164254       -3.27263387246704      -0.735716791198684     
  0.157968159906351       0.864779001135062      -0.842893354310852     
 -0.264242943665640        3.81940016420178       -1.45791206598374     
  0.675847852386875       0.441693610983853       0.410566001754469     
  -1.52916119230304      -0.177143033158809        1.91147537433389     
  -1.10659461595697      -0.575812633780795       -2.27109387417971     
  0.339015207024420      -0.323648880904915       0.869615910788596     
  0.294469972786114        1.79598382432156       0.295830465961555     
  0.231050734039191       0.615524907746602       -1.29098557518159     
  0.176485688041957       0.460271984932830       2.332085915643710E-003
  3.728431737801546E-002 -0.506378081308877       0.773183604957720     
 -0.763377361101153       0.688979093094199      -8.251440509338871E-002
  0.832382366973962       0.895889760011310       0.829797092646841     
  0.876401837103089      -0.596076598785509       -1.57695685638357     
  -2.10441106563394       0.887254626972423       0.307183483103084     
 -7.495122365613978E-002  0.353793448130399        2.51127594484527     
 -0.168288696193747      -7.015590390652833E-002 -0.919701669598605     
  0.747086818374912      -0.144933848815126      -0.247504739279308     
  0.572290328814244      -0.753184264641644      -0.244433924277166     
  0.101328013211062       -3.80220721732835      -0.835133632968374     
 -0.287940869208727       0.570321092666075       0.661653060650153     
  -1.01896818161180       0.243261096919633       0.176173083946630     
 -0.325136750668393      -3.002918345199380E-003 -0.111709128201772     
 -8.492842154768068E-002 -0.534758977475775      -0.191521019717227     
  0.674619278616052       0.117392333414495      -8.278532172733954E-002
  0.463568057236773      -0.492615864529248       0.386980852520990     
  0.490895717677983       0.475274017710540      -0.481542711173086     
 -0.572148259652586       0.991983738662293       0.682462960971537     
  0.523550181075705      -0.571904042150725      -0.365830000908726     
 -0.390131159553264       0.695141532369836      -0.873176235772636     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.2247713470933        2.50874100111656       -6.78989599319886     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.30403221936768        9.16918470662439       -11.4654310348289     
**************************************************
     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
--------------------------------------------------
  5.824490219876654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09402262340018      -0.184746675203627       0.112006614152928     
  5.156106372074287E-002   8.11842086325099      -6.844249950407941E-002
 -4.132698760831086E-002 -4.501220743005121E-002   7.95459802684895     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51012654731472        3.53411143391681        3.46964260098048     
   3.68217634880766        3.28259153137948        3.20273115623712     
   7.95722698439242        7.50832716450787        3.13678411190859     
   7.63481260374822        3.58966078057257        7.23114100026822     
   3.91751366262316        7.39228634118227        3.42890889190645     
   3.77889140692914        2.89160567841223        7.15893568757778     
   7.90125168338793        7.40661164341799        6.98707584619308     
   3.73972481797312        7.18547141134825        7.54796728500503     
   1.78628639634590        5.29140039382215        5.14626561335411     
   5.65769176976232        5.39281154857769        5.35748422064538     
   1.57370894403827        1.57323341678551        5.14587519538633     
   5.79618483487972        1.13365553684869        5.32709995320422     
   1.75050080142691        5.26406745726861        1.39399273731978     
   5.72102355218961        5.26133196737580        1.29521145531610     
   1.80787819445090        1.33160562100034        1.11115473735858     
   5.92742521536316        1.22825852227691        1.41083671657877     
   1.92822519372331        5.09470334847540        3.25332848923584     
   2.17326582745462        3.25727255756748        5.34205481828490     
   7.92056015403462        4.87797997643020        5.27565193810146     
   5.43474999514014        4.89806563097053        3.32541721142227     
   5.50080844843695        3.11694766579730        5.42557290494471     
   3.70419776629290        5.66664908942910        5.45900323509986     
   1.06152759514401        1.60977437439954        3.20574923200225     
   1.13432477578369        7.85757223797571        5.03797956694474     
   7.99945020518091        1.68446721930088        5.77474567535040     
   6.17683454229967        1.42565267082660        3.19099212080952     
   6.19103270243871        7.43272682935387        5.05853140357518     
   3.42448752032742        1.17710847639183        4.75492869837874     
   1.47090333414195        5.83306345421834        7.10374847967677     
   1.45994866017544        3.67786432494167       0.866469921632623     
   7.94199284817942        5.36235658498789        1.70135128513095     
   6.24022486578379        5.51955398593086        7.29161887728654     
   6.07656224532838        3.11088136771451        1.06214587645139     
   3.70017507901490        5.11928985582729       0.986892652301594     
   2.07460095380856        1.10804193734934        7.07378428135283     
   2.06790546316198        7.28784446260938        1.49010409097066     
   7.91913740926668       0.671636964494975        1.11458078776439     
   5.50698527919072       0.649847928643942        7.17452777560300     
   5.43892807417474        7.44042772922667        1.60275887638715     
   3.69587431578987        1.49324180963008        1.68566094520999     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.579143842471     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.359673323708039       -1.33093066158612       -1.24151248853759     
  0.257911977401426      -0.460281783048897       0.871970900148274     
 -0.115448799747197       1.544860952058265E-002 -0.453461400422621     
   1.03120188594409      -0.403064148645519        1.05301247468881     
 -0.633719863274117       6.745504519125585E-002 -0.797613400176102     
 -6.617734424015127E-002  0.434910398527128      -6.767248859779586E-002
 -0.338419618968452      -0.130399885287045       0.684500623551218     
 -0.510236764573421      -0.545505910533316       2.478938399913328E-002
 -0.104997724336657        1.04825758861551        2.31659993793321     
  0.635629598982025      -0.409216058126282      -0.378823803563791     
  0.895792689690702       -2.97713988811239      -0.775282916769487     
  0.260744983928014        1.21106570352761      -0.733673229821785     
  0.155928028861849        4.39142387732683       -1.09960543317345     
  0.721489788476507       0.378045659847267       0.283220159094870     
  -1.70898810486274      -0.271753959215230        1.47349440076628     
 -0.834737940747427      -0.994637412961456       -2.43753572880966     
  0.483204214842322      -0.296604385340270      -0.141485615244610     
  0.543122523780610        1.71932430451510       0.436553877205081     
  0.285724265068013       0.482110583998901      -0.831148553951515     
  0.287307254251788       0.343582839647327      -0.290416351432903     
 -8.528873846250205E-002 -0.411797719800259       0.748451557434266     
  -1.27525123349404       0.764413501925555      -2.541420872887389E-002
  0.852058036797351        1.05506066154781       0.630451385945355     
  0.686916277953833       -1.26805546443646       -1.34365719632981     
  -2.38241627118555        1.01047454817017       0.422401714649861     
 -0.107379697162472       0.252965474743958        3.04046665442743     
 -1.755409139456217E-002 -0.603650058858896       -1.35272148078377     
   1.23644211848496      -0.442060394258061      -0.453931845395647     
  0.273987944369840      -0.522707351417443      -0.168882299004564     
 -6.182976404520148E-002  -3.98438507131735      -0.735178189515885     
 -0.172588518705670       0.119659268585348       0.510800560866775     
 -0.848840185241920       9.626953293228449E-002  0.488134897719285     
 -0.275123089318616       0.227214232007417      -0.334538042715291     
 -0.468103430931531      -0.617969215783513      -0.223930890118119     
  0.895264661246439       0.312729241927987       0.807493515769023     
  0.637921852187719      -0.170159285207709       0.571910225914639     
  0.150929019211354       0.434102971934555      -0.562593545811959     
 -0.691945049918883        1.33965786649760        1.05357154730637     
  0.139956031029610      -0.348941919376375       0.146790868274858     
 -0.111482126485747       0.482311862050010       -1.11619398583159     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.2604776714345        4.77970208805632       -14.7362646736641     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.88535008122784        12.1220861831035       -5.85805843471331     
**************************************************
     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
--------------------------------------------------
  5.824490219876654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08966240910334      -0.195953301060438       9.897553588567384E-002
  5.147727999113341E-002   8.11393934927346      -5.768288076667753E-002
 -4.140097417844028E-002 -4.509279154795193E-002   7.96883892508111     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50798674828086        3.51872615059955        3.45338110546995     
   3.69787534700893        3.27499328285252        3.20256627918011     
   7.96397482731224        7.47823112766014        3.13707276851162     
   7.62118541073734        3.57393714366480        7.24482055916978     
   3.90382125891989        7.37952534903925        3.44877152661489     
   3.77253192346259        2.89573481591840        7.16090761331870     
   7.88330275955449        7.38449892995893        7.00578355792840     
   3.75714756856436        7.18677933581009        7.56253446480895     
   1.81569126455335        5.29130405884920        5.19272629333332     
   5.62874313889506        5.35924641014846        5.38993075706093     
   1.58175605612925        1.55942129663308        5.15715286007076     
   5.78366023877660        1.12335843181306        5.31104963281714     
   1.74121360250556        5.26255263639640        1.41114171946503     
   5.72185287383794        5.27178094624793        1.32005370329192     
   1.81224454384459        1.32036734224230        1.12271088044417     
   5.91394334598498        1.22579454963275        1.38310232535263     
   1.89892318457884        5.08637054562562        3.27343326569570     
   2.15497795913128        3.29526861397033        5.35301453452045     
   7.94042079589046        4.90394942569565        5.23883762015084     
   5.43061381425774        4.89481535176426        3.31106691148455     
   5.51684289752942        3.06805557281799        5.45677662864672     
   3.69911815727698        5.67230723862317        5.43765933881197     
   1.06576636079436        1.60053475041721        3.23087795587745     
   1.14694511176169        7.87467522755862        5.02761251798032     
   7.96478286283835        1.69570141601678        5.77188066147716     
   6.17463162395843        1.42304087223131        3.18805815826120     
   6.15339148314540        7.44385096256870        5.08672348529133     
   3.41485674087863        1.19520106068987        4.74359881581538     
   1.53290400213633        5.80331958761530        7.16307347727285     
   1.46033458439734        3.62762195558356       0.826612544265696     
   7.95873972307340        5.42616680349438        1.73684647211033     
   6.22247225977752        5.49383177533057        7.34834048788278     
   6.08652410128008        3.10606978262903        1.09124649601763     
   3.70499390346019        5.10052728903782        1.02614161717521     
   2.07220993556486        1.10281643569163        7.01928263540556     
   2.07160949855596        7.23254583375077        1.47934477632641     
   7.94821380467892       0.665168627667357        1.08580072200678     
   5.51616057011254       0.619282040766676        7.17357223620168     
   5.46176477341519        7.40170364383290        1.53442198520646     
   3.68618811341102        1.50480950799356        1.72124173317587     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.881695570220     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.591791776315052       -1.25523806433913      -0.825153515125191     
 -5.627518103996654E-002 -0.305684040465090       0.926314187248631     
 -0.227236635325346       0.273904264495224      -0.311450534737811     
   1.22938078001943      -0.475151993057284       0.582781836493755     
 -0.490800534902112       0.108960176211695      -0.879059573172463     
 -0.384757963890197       0.425182426814956      -9.935409312457703E-002
 -3.904301287830040E-002 -5.670587785146856E-002  0.440750726821684     
 -0.622877172537651      -0.723751473164032      -1.933307855311004E-003
 -0.629287248426678       0.901525960884680        1.83149162951916     
   1.02613564817071      -0.258139844658441      -0.472802202209287     
  0.219543149364703       -1.88985126864241      -0.651631708337776     
  0.405686109450900        1.38436751252479      -0.471495691676043     
  0.339370002626631        3.10283048261438       -1.50443726584582     
  0.693301684780600       0.240379665142011       0.169053085349505     
  -1.71079635702290      -7.430024777637283E-002   1.10292107612422     
 -0.516101436362295       -1.18321586381400       -1.87130475568941     
  0.638043808171524      -0.294828997251716      -0.642521702839508     
  0.645938811599779       0.792969710897069       0.483112642172762     
  0.230314881906349       0.369946511049081      -0.254556827617592     
  0.412727421026558       0.336233014078286      -0.527285805646936     
 -0.263777284025971       6.669640273194503E-002  0.656055527505124     
  -1.44980220983203       0.912172813194684       3.089460926520992E-002
  0.787092910740002        1.05611980321279       0.369868562897316     
  0.436408433559812       -1.68628880399160      -0.960200072853202     
  -1.63323850068343       0.694809978555633       0.251034608265565     
 -0.231582140516585       2.492751149083660E-002   2.60182027236323     
  8.063351685956328E-002  -1.14831329568997       -1.52170885730043     
   1.43252992419049      -0.555800694477568      -0.492941912985803     
 -0.115229288585410      -0.234526991750496      -0.152306309892068     
  1.703617740224616E-002  -2.34771291182550      -6.656702142005919E-002
 -0.195573671929537      -0.403000429861980       0.213840700271578     
 -0.675479305429202       5.151932682768546E-002  0.639184458248709     
 -0.241048534725749       0.502281845536378      -0.465542124069588     
 -0.604426704077894      -0.662461027156601      -0.240974132630151     
   1.03928899877368       0.271458482254220        1.53020127778102     
  0.736194518963260       0.201137819533921       0.758472472577813     
 -0.142531728846127       0.302291230364055      -0.520370836595920     
 -0.705217836051609        1.55508672083114        1.09062273689333     
 -9.506694522396313E-002 -0.156598630999797       0.567625480402665     
  6.462335564147416E-002  0.136837633078903       -1.32043249677866     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.3222702321008       -3.54549726417421       -25.0920884341004     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.43054992700761        10.8889221989106      -0.418698028317615     
**************************************************
     Configuration num.    652
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.036096630982564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08209774567903      -0.208610009216175       8.343776656664381E-002
  5.137837493623332E-002   8.10866094728009      -4.496676757685755E-002
 -4.147158874899323E-002 -4.516970297753280E-002   7.98243078251309     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50539005033292        3.50014494063961        3.43216424187437     
   3.71101965228569        3.26611248463176        3.20369983144426     
   7.96701314044387        7.44584752299829        3.13677519098627     
   7.60584055038902        3.55604122023410        7.25694663168845     
   3.88759801918229        7.36614189808613        3.46605580281018     
   3.76411976189354        2.89972829937490        7.16166140215237     
   7.86273504921744        7.36124269741273        7.02187108010367     
   3.77263575676036        7.18660226065948        7.57572177342219     
   1.84243222478877        5.29273838535895        5.24552451611278     
   5.60023647844817        5.32187164336357        5.42016868239840     
   1.59082698232015        1.53707666980464        5.16529174659080     
   5.77341272387203        1.12043816229502        5.29065332420227     
   1.73382623268119        5.27466872196140        1.41772392952787     
   5.72227319770703        5.28046518648737        1.34277265855396     
   1.80689868156173        1.30821622270520        1.13927204488069     
   5.89683928253835        1.21812426707724        1.34527610903893     
   1.87874024395227        5.07462765809430        3.29685900633377     
   2.14384047369064        3.33973588238942        5.37453214414302     
   7.95161893821802        4.93536741163446        5.19565491924426     
   5.43241341703977        4.89597767983689        3.29123406504550     
   5.52744137842530        3.02184720226155        5.48952117422181     
   3.68673398747317        5.68923804469323        5.41767626851745     
   1.08496551833360        1.60609485299417        3.27002057564528     
   1.16486046670398        7.87361666644817        5.00431311347677     
   7.90569060404079        1.72178965141276        5.76442637867189     
   6.16310431212752        1.41871808537886        3.21728418121239     
   6.11956764253805        7.43475632357663        5.08951353598738     
   3.41751933967328        1.20287522321727        4.72380780567328     
   1.59029448372766        5.77268761489705        7.22085436882344     
   1.45856889483671        3.53240026695432       0.779197925613380     
   7.95383339070117        5.48494447995248        1.76794265826202     
   6.18481183935264        5.46383783069639        7.40801125960169     
   6.08882579521663        3.11053662115373        1.11369556092191     
   3.71003177809554        5.07416968813337        1.05681261539747     
   2.08058573184458        1.10270006581495        6.97872190745074     
   2.09025404492235        7.19401490738275        1.47781079001441     
   7.97433313378502       0.659999761300887        1.04560228194896     
   5.51078107100241       0.609473542305693        7.18824095167315     
   5.48074746261600        7.36416679040160        1.47437331904726     
   3.67399792089647        1.51609249110102        1.73538318990342     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.228895424618     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.01620069555194       -1.14917769111552      -0.455652785133215     
 -0.546709602293477      -9.125975658797575E-002  0.888219083489435     
 -0.338087665327364       0.436232964854200      -0.111626363681208     
   1.63691800011882      -0.692387163319388       0.313082674785286     
 -0.485647334977402       6.344549261802704E-002 -0.894212567187346     
 -0.826255221170033       0.460791482497217       6.860864560740232E-002
  0.231906599545299       2.518359247597466E-002  0.151786717139315     
 -0.810608664484386      -0.877303982770249       2.881054437465763E-003
  -1.34673557422712       0.973171609654727       0.989276444644959     
   1.27062363943086      -0.164211809034119      -0.571559400634438     
 -0.354175607813115      -0.521769847960533      -0.562010866376573     
  0.561608999943334        1.14918041256121      -0.235036293204574     
  0.516459838642539        1.41571313100579       -2.20828711210233     
  0.599517180495909       5.296829729529439E-002  7.851735286628482E-002
  -1.54204038683519       0.244351087709361       0.887992014877566     
 -0.229396021520062       -1.09429732829710      -0.968038096592767     
  0.844289985233343      -0.294937305544770       0.146988040085870     
  0.730291226478066      -0.528239795387065       0.517318895032316     
 -0.157265376634413       0.286091547265103       0.285617384459468     
  0.480106417035760       0.474342536038320      -0.507245440693935     
 -0.465183542172168       0.810759378041295       0.521975512541653     
 -0.823532689654911       0.990696203003022       0.142845847234498     
  0.608162044232521       0.970858375853244      -5.493451921235153E-002
  0.221106777446963       -1.83451383982421      -0.430337068968368     
 -0.546616422885810       0.125639700146835       3.223265155122270E-002
 -0.380366910361752      -0.172978223952747        1.62369669279943     
  9.518540875449495E-002  -1.37998129601252       -1.34446036556728     
   1.35602944985747      -0.536012728985371      -0.386636885772273     
 -0.430713479943600      -7.119733759567196E-003 -0.628667366036200     
  6.422671920963705E-002 -0.871745156564230       0.467022901494230     
 -0.657696980155460      -0.829578544799349      -0.142868605581161     
 -0.667257252679125       0.128492078629591       0.458105587988801     
 -0.233853937022893       0.650531622644619      -0.471454174913000     
 -0.232260126076285      -0.652680473886417      -0.312376539444069     
   1.06049672256638       2.023875621378537E-002   2.02597488984137     
  0.784407043593416       0.864939981474632       0.878762424183029     
 -0.237678789440851       0.174276466767453      -0.392866078090125     
 -0.582021030969833        1.60803732262142       0.865825035401474     
 -0.195303678540777      -5.913351452049835E-002  0.869752651208459     
  6.073812412611352E-003 -0.214821551599962       -1.52323830649828     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.5827207553905       -11.1184129098357       -30.7402354347414     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.144631910622219        6.43749860721497        3.11053733242436     
**************************************************
     Configuration num.    653
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.036096630982564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07253381972952      -0.222229288490856       6.962540149505358E-002
  5.128030828693546E-002   8.10398753978486      -3.167354908695284E-002
 -4.153146603949258E-002 -4.523491965980896E-002   7.99395593361684     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50222890133848        3.47946045213352        3.41175802707427     
   3.72137007455874        3.25754552458458        3.20622126869923     
   7.96756383972512        7.41501466237005        3.13848852506084     
   7.59153008672730        3.53591910159257        7.26980237688559     
   3.86864623295610        7.35266174728458        3.48171186212983     
   3.75276805178716        2.90405435451930        7.16230766472269     
   7.83982946806974        7.33806884577065        7.04066250442726     
   3.78429565382953        7.18510091227586        7.58756315881399     
   1.86326120360404        5.29668898633522        5.30142085392854     
   5.57552009899977        5.28386762767705        5.44823646202455     
   1.59847164475247        1.51395398906067        5.16972117504890     
   5.76495010375598        1.12449561629268        5.27081413792967     
   1.72838179304060        5.29378967479272        1.41307848120884     
   5.72252848499199        5.28826883934544        1.36809489532135     
   1.79859426195774        1.29588591682515        1.15877995999452     
   5.87478094997850        1.20672637429510        1.30377072293548     
   1.86893087334745        5.06043867180536        3.31975259418816     
   2.13959203856493        3.37389715846693        5.40276658082449     
   7.95022934930103        4.97157031830694        5.15931276215959     
   5.44514992804528        4.90411335543338        3.27411393802405     
   5.53291227333927        2.98769028988214        5.52836733921017     
   3.66943948504360        5.71711293719159        5.40183846238377     
   1.11351772442701        1.62552078415507        3.31550983995440     
   1.19178119214617        7.84978878494675        4.97228608641423     
   7.84237861346431        1.74920425954360        5.75727503619103     
   6.14597701436641        1.41301010276771        3.27294207629091     
   6.08458619668386        7.40224406764606        5.07348525545079     
   3.42902737350759        1.20337182112035        4.69858702849599     
   1.63780568161379        5.74266997479653        7.26655284460233     
   1.45574224636047        3.41950765098376       0.737269165282353     
   7.93168937055198        5.52912101088581        1.79911381814298     
   6.13130706278598        5.43436857295434        7.47172048256909     
   6.08981870990339        3.12470256422633        1.12722994605633     
   3.72011291757961        5.03848024523659        1.08912271653476     
   2.10144948861881        1.10338733099440        6.96032051493417     
   2.12545177296529        7.17337469964582        1.48896887548662     
   7.99534656957010       0.654981812657467        1.00009346621997     
   5.49407472298435       0.623554220331572        7.21228577651264     
   5.49378951584640        7.32898193469972        1.42845506581449     
   3.66066763940985        1.52435956845108        1.72983948186683     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.393351703402     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.24789459486593      -0.978947883961728      -7.653192595945234E-002
 -0.803286480240820       0.112090096614416       0.831589777893258     
 -0.584428985488971       0.656191068607838       0.211315130476516     
   1.71129430964428      -0.772491209507831       9.280611622704332E-002
 -0.355329141434156      -1.011613378973944E-002 -0.866224951687066     
  -1.03874971552893       0.425737503998947       0.310908660543467     
  0.293334498749306       4.314172561168610E-002 -0.215290682681874     
 -0.839088857608991      -0.910178169698026      -5.084728989212580E-002
  -2.08870127174497        1.02710550661218       0.134030803819386     
   1.37413762562956      -3.861012980698988E-002 -0.662889799942507     
 -0.519891586747507       0.359621100985669      -0.436646143092948     
  0.656120308396140       0.430106321485844      -6.232323470348494E-003
  0.675717851724030       0.242343409680160       -2.03196924427978     
  0.434891339955061      -0.174105315782163      -1.362333964996234E-002
  -1.24888889902074       0.540600660592267       0.675412175427970     
 -3.890245641531949E-002 -0.848522978039561      -0.141858448217502     
  0.938815746857312      -0.236803907073211       0.400255375872617     
  0.776491784044706       -1.52278802816781       0.513102093997264     
 -0.368057407960876       0.129251036555724       0.706960282077777     
  0.400868968764948       0.427582788370253      -0.245652224417938     
 -0.650397274518482        1.46840401768373       0.375413411827635     
 -0.114104297129298       0.983636096159441       0.286827050460868     
  0.339970812771017       0.866877526081381      -0.552766680411014     
  0.126296781609852       -1.63157878682521       0.153906347062592     
  0.401220879116858      -0.462944478472012      -9.681738119502681E-002
 -0.445688582804391      -0.236143565300009       0.518518713825016     
  9.574751083176002E-002 -0.951597741256322      -0.931282808245812     
   1.08088241248524      -0.420700768875831      -0.175108828168902     
 -0.676430197583853       0.138939515481699      -0.813012230650283     
  0.115006388901528       0.101613999139478       0.744312847056551     
 -0.586470609082705       -1.22801298723737      -0.613434995196160     
 -0.460453969144239       0.237403493432520      -4.301794367234347E-002
 -0.168489639379301       0.491108169200062      -0.382553429993667     
 -0.256471346734960      -0.589018265843956      -0.363117863039197     
  0.944915133478957      -0.300231851963981        2.10527157252355     
  0.669853117533622        1.39936239430794       0.847065473139852     
 -0.301612801265640       3.366988995375072E-002 -0.177607927627413     
 -0.409389652695131        1.47307502040537       0.476590418759377     
 -0.246750900413620       0.170813971049514        1.09251079040360     
 -7.843488242600360E-002 -0.433098697627494       -1.58321666630097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.2210073027628       -17.0721696163859       -31.8944184503110     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.22132239578466        3.04423039658039        5.55251954053511     
**************************************************
     Configuration num.    654
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.036096630982564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.72660808488256      -3.499193681646157E-002 -0.138983710841374     
  4.988647921313045E-002   7.95922567059071       6.149644649718801E-002
 -4.295226462733714E-002 -4.678241403208556E-002   8.26743053935396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.224396927913880E-002   3.46026654945390        3.15310590912907     
   3.70962654112146        3.20630642417297        3.70288721208700     
   7.29723668475280        7.54152089906606        3.24198617787929     
   7.48478031480372        3.40149026377888        7.23168595257815     
   3.58528905408430        7.14191561473587        3.45799354074120     
   3.53822954485748        3.47347319503951        7.72448962756378     
   7.61116873611552        7.48924874636702        7.27710567281896     
   3.51818979524044        7.29589658772646        7.57438231173805     
   1.66078989608234        5.49088810520559        5.35597285721142     
   5.63189009126764        5.26881803863771        5.34811334316582     
   1.66507852948654        1.37632943601326        5.61690293800816     
   5.33824371215174        1.36860964829268        5.43137496328687     
   1.62919864058867        5.30830519267367        1.20297768339676     
   5.53749667444185        5.42752557310272        1.25503772627355     
   1.71017817484203        1.36073295218372        1.38004149714731     
   5.58442183381431        1.39418471999624        1.09509097622177     
   2.07673408673769        5.20627541848915        3.37650501428236     
   1.87966987090481        3.18147173581679        5.59756916926144     
  8.505404950729342E-002   4.86064404028863        4.83013005940980     
   5.09771536478008        5.08250002904864        3.56370379332472     
   5.01623694334573        3.41862645517803        5.75343742103557     
   3.48608878274874        5.68712038411759        5.93606226354318     
   1.48783489344908        1.43685034922944        3.30561095970566     
   1.34837847437494        7.39457380957276        5.44574305872915     
   7.47831454681972        1.52983739416714        5.57803448215865     
   5.66784509063556        1.81179968871165        3.64164906946786     
   5.84398197563254        7.08858148043631        4.98984340664718     
   3.45685468520516        1.02713672220580        5.03827003599415     
   1.29345716645096        5.34546936856885        7.45549347830718     
   1.24149784310814        3.32027607237983       0.969951506385436     
   7.49515679053590        5.56169416933352        1.65097794392184     
   5.99065319150966        5.29579335959816        7.11451457550071     
   5.69696429159445        3.51027221952909       0.830771118642226     
   3.68688116219972        5.29213572977224       0.746409677792058     
   2.03359943075720        1.14612764710043        7.80153581782485     
   2.08837156429198        7.30276230577870        1.59400536519420     
   7.53091297679020        1.02100734395549       0.880684289041693     
   5.03768823609593       0.949787814399405        7.25500692693060     
   5.35392792352636        7.40445264444641        1.68555779745371     
   3.65234254318228        1.90115701743919        1.50297239951894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.778101687509     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.17604355711162      -0.271133684279886       0.653349041010759     
 -0.691320949673014       0.269914062054023      -0.309137478952775     
   1.05605839645655      -0.409737683115902       0.528400266558017     
 -0.690834395945900       0.639003701946560      -0.777406093058976     
 -2.973652290578006E-002 -0.110349120362586       0.412941902519212     
  0.236552106873574       -1.42595345414593       -1.90520433315841     
 -0.979371761387981       -1.20649725012127      -0.547526386993529     
  0.148625743614584      -0.887249499650502       4.697444303698720E-002
   2.02859216577475       -1.71423093148699       0.930177646997723     
 -0.998416708762999      -0.905025899575185      -0.582699364408772     
 -0.123749432031383      -0.829851380082522       -1.44720222911496     
   1.34171538379365      -0.122249134188776       3.883882137677278E-002
  0.460959841797969        1.30487371652166        1.06868224592980     
   1.00650906672673      -0.488500489972138       0.194452118625024     
   1.17490120652048      -0.287297272237260      -0.156739864082569     
  -1.30178869376720       0.898989567515467       0.334080759332614     
  0.721639336697819      -0.373862907796418      -0.138711417743934     
  0.767172266212572       0.844686483639296       0.525540397681824     
  -3.07749563372922       0.540150626213043       0.778251731125977     
 -8.599158134624725E-003 -1.052697259193426E-002  -1.86190000349491     
  0.405187125859892      -0.649770167810462       0.123698767877649     
 -0.450699761712545       0.277422235620723      -0.711220603800934     
 -0.733551056923342       0.391818525767448       -1.44471478569839     
 -0.478720934182086       0.889468188304664       0.282134037960291     
 -0.670852943291449      -0.188551343141635        1.33375599975916     
  0.853572953077091      -0.583336805830397       -1.63852491856545     
  0.535824893692013        1.88743791690088       0.148039873990276     
  0.431011571612154      -0.410678218437697       0.195070217977853     
 -0.462247840118956       0.675571034128936      -0.310146415356292     
  0.845239677952749       2.754367673739947E-002  0.940859053472547     
 -0.750426107235754       0.270977448420698      -3.196298676091669E-002
   1.20282228180426        1.59852587200387        2.39393096113736     
  0.842819853909322      -0.787182750842311       0.306884706541996     
 -0.416825715445516       0.826418357049287       0.976623736357739     
  -1.02375209060005      -3.006633103178415E-002 -0.978295970967623     
 -0.422728196301976       0.800072617630612      -0.565375398778427     
 -0.650847525506807      -1.901431540342683E-003  0.293495868526248     
   1.49233774963746       0.351927669810887       0.901442111973794     
 -5.696639558257013E-002 -0.476242035356428      -0.281101960322056     
 -0.351459544113665      -0.322953050504317       0.269565019899726     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   47.3575815072773        14.8438804113505        9.21209107550166     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.91107882815105        1.66747926026469        14.5393244829871     
**************************************************
     Configuration num.    655
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.036096630982564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73025518687083      -1.237822215720230E-002 -0.139775426695231     
  4.987550540449340E-002   7.95667373912632       6.050358990645242E-002
 -4.293833545646963E-002 -4.676724276583090E-002   8.26474945945506     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.939078385271869E-002   3.46273418938813        3.14380324576224     
   3.71572559738591        3.19692234596946        3.71920296034518     
   7.29727232191922        7.57141262222788        3.25520819224583     
   7.47389899115190        3.43751587550194        7.22636402337361     
   3.58920129349973        7.14892305451061        3.44968772517616     
   3.56414496213827        3.47981233422827        7.72614695941305     
   7.62115931328238        7.50306778221185        7.26793706331617     
   3.50804432453486        7.30123762890298        7.56107610110534     
   1.63513556871045        5.51565764986133        5.35078326332003     
   5.63886172417064        5.28756554972434        5.37402411357081     
   1.66576790694090        1.37754169166096        5.60585801663839     
   5.35017290653689        1.37458392847879        5.39355378158191     
   1.65493494828406        5.31572208770903        1.19887945161267     
   5.55013697784936        5.42886506074236        1.26749952162858     
   1.72016209094848        1.35864917593273        1.35469406462772     
   5.60590379499858        1.41568223616271        1.08073730145937     
   2.06353425332498        5.23695781461126        3.38366932465309     
   1.85462645619675        3.18764594524784        5.56142477592731     
  0.108155327555446        4.82243880265282        4.88948768201561     
   5.14636754892247        5.10657089434990        3.59916220176013     
   5.02588683018510        3.44062245771606        5.71478041552756     
   3.45496089069098        5.65600567938525        5.95586670818731     
   1.47568172467543        1.43567984930427        3.26733977875108     
   1.35856404342170        7.37651761298758        5.43466553615628     
   7.48145883669760        1.53326031363449        5.64093704560911     
   5.63792333360189        1.81432549897381        3.63058586124894     
   5.81957678223128        7.16542381805273        5.01230824073972     
   3.48523440836363       0.947696106861338        4.99974122555633     
   1.30308908439782        5.31713349342027        7.41089301393593     
   1.26665869980488        3.25718490613947       0.955286634960151     
   7.52837060504772        5.59715675688356        1.66858190540463     
   5.95931184990126        5.32014781384993        7.09948202542492     
   5.70974426312583        3.51218778829084       0.817534564053652     
   3.68138432230478        5.31632542352449       0.753615363952820     
   2.00688445513989        1.14609130666117        7.80291772945481     
   2.05578070119497        7.31517014032694        1.57735543104494     
   7.52152356345256        1.10214200035419       0.904021251500306     
   5.05922907119585       0.942281463883244        7.27363540200399     
   5.33095478331116        7.40117577196848        1.66150898840501     
   3.66586436226273        1.91561680522646        1.48902652147683     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.568858230974     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.861455486494992      -9.362235331431533E-002  0.517262232148858     
 -0.897052684329555       0.738543418324701      -0.537676135140300     
  0.930348296652303      -0.504085041576966       0.170392945542295     
 -0.345220531860938       0.383910090185534      -0.602756698666347     
 -4.950893600940161E-002 -0.294681475365533       8.855984810892789E-002
 -2.527250224076687E-002  -1.17386465563741       -1.79592696803409     
  -1.15546985656729      -0.930868592206899      -0.146970292862233     
  0.445007069996136      -0.911632299927483       0.108149286776346     
   2.99324322173104       -2.09732558225759        1.13551689881300     
  -1.15943272172780      -0.265093187454534       -1.66417912275771     
  0.104075832427261      -0.793915392419045       -1.50247184473570     
   1.24298969527973      -0.481498994069050        1.29362486771349     
  0.335062119852794       0.951226861241929       0.871718109152575     
  0.857600434662967      -0.172829824628163       0.174825669699062     
  0.821782690269038      -0.174049372800411       0.213557108809295     
  -1.66818325628007       0.627949776364532       0.325457536028574     
  0.694326029780184      -0.446253280723500       6.338073486606692E-002
   1.08867896354985       0.258204613088662       0.458901466320503     
  -4.00826782340123       0.274647325762515       0.313311938478307     
 -0.243982329636128      -0.195583521766684       -2.32985080082240     
  0.373086648886639       -1.03414488124395       0.420222373759324     
 -0.205976247738708       0.379274597491485      -0.796108330986509     
 -0.689956950266835       0.444408908078439      -0.902948065262579     
 -0.669141917683420        1.41224646192897       0.274147681252251     
 -0.498068751341311      -0.206186435281147       0.941147805743239     
   1.27175815585436      -0.501281619022291       -1.90478137376945     
  0.737982153396690        1.12815245941390       0.120777416669157     
 -0.306436937177972       0.305109977039229       0.593770646808308     
 -0.648376803929120       0.787089097201877       1.408411772218742E-002
  0.721723316865252       0.192543268328307        1.02637943242718     
  -1.29597597447453       5.739438724044345E-002 -9.531867779902782E-002
   1.43232525921808        1.53421151826080        3.44666297583294     
  0.835548990468432      -0.545417174576910       0.397902061717515     
 -2.911094405763598E-002  0.542970000761938       0.879184070558891     
 -0.771074542094640      -0.179219754939712       -1.58892611293416     
 -0.190964020654901        1.57315067257372      -0.502446921477849     
 -0.298132624124794      -0.461212136401518       0.136667108733132     
   1.39042967168594       0.556169170181932       0.270794358700627     
  0.233313371355921      -0.308629381527213      -0.151679273150536     
 -0.503827194591958      -0.377540660340306       0.279376184586545     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   49.3288783163521        16.8109289007217        13.7262920221261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.54255589944883        3.20178181821149        14.9068094739616     
**************************************************
     Configuration num.    656
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.036096630982564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73540765812571       1.097961036768663E-002 -0.141145038872078     
  4.988313967323148E-002   7.95633049607111       5.860437468290351E-002
 -4.293101834257197E-002 -4.675927316854792E-002   8.26334106500988     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.534780600045249E-002   3.46622746988047        3.13563399027740     
   3.72071062373146        3.18920349493087        3.73430885425984     
   7.30116667320005        7.60256224728934        3.26768823767434     
   7.46202866499116        3.47513372334554        7.22076587092575     
   3.59182977312827        7.15767415160244        3.43934656650887     
   3.59083084364863        3.48549608860996        7.72635152788476     
   7.62996873191743        7.51872773289899        7.25858150296986     
   3.49914008572553        7.30737491653015        7.54907027709437     
   1.61973250513987        5.53513088550583        5.35204751660637     
   5.64300556500212        5.30773884842253        5.39493474826234     
   1.66608501818858        1.37483754079177        5.58852028103616     
   5.36803139020015        1.38158083052832        5.36066632435884     
   1.68233327648065        5.32871965959988        1.19784702498810     
   5.56691498500200        5.43265437753640        1.28075870876248     
   1.73693324992854        1.35399470850444        1.33072947182204     
   5.62240252791983        1.44152230397406        1.06481692372240     
   2.06441522789468        5.25967317844899        3.39173474731271     
   1.84302558511130        3.20220758242743        5.53096407571933     
  8.354170475924917E-002   4.78849333773038        4.95327941269109     
   5.18956152832428        5.13099880127100        3.59962634796909     
   5.04270299552299        3.44523848659138        5.67933471968361     
   3.43147195340016        5.63360253839675        5.96377646903166     
   1.45615695897414        1.44582924207289        3.21556974292526     
   1.36736533500914        7.37557480522092        5.42669477252808     
   7.47301046681653        1.53411468263656        5.71580529892715     
   5.62942672938452        1.81158245494752        3.59493994409763     
   5.80472785646692        7.25748591661065        5.04067472790203     
   3.51336253745256       0.875088940946088        4.96873299209873     
   1.30280332520584        5.30636574355898        7.36585035707013     
   1.30697443888284        3.21115077279460       0.951878692502117     
   7.54477752259207        5.63260998728075        1.68126335899678     
   5.94846806274281        5.36645138471676        7.13614542189525     
   5.73569429996832        3.50038215783599       0.806979828845489     
   3.67025914930277        5.35164039564460       0.768725135643799     
   1.97058895082836        1.14212746096609        7.78142746297157     
   2.02246548679885        7.33885358631648        1.55025196288508     
   7.50426234206915        1.17486351722337       0.927086779211718     
   5.10111934464421       0.948006786358208        7.29572002388186     
   5.31566938260096        7.39545374121532        1.63296370180808     
   3.67454913274070        1.92556672788915        1.47903762044614     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.786199658440     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.620624245546367      -3.459172261365121E-003  0.374841332634407     
  -1.07014350009590        1.01072495953776      -0.819101912516684     
  0.793082092940098      -0.502081748399200      -0.228294630369403     
  4.689563480663357E-002  0.108101590221792      -0.377262879983676     
 -6.720121459110722E-003 -0.495000860661890      -0.317420178036520     
 -0.251186762154928      -0.929070343453699       -1.52280019486976     
  -1.34853041954958      -0.640162962206092       0.276226742004058     
  0.809634336348601      -0.713483929919004       0.180923640888850     
   2.78048706974228       -2.72163976883529       0.974717814417234     
  -1.10053906325763       0.247025752547989       -1.81311406936145     
  0.107580467879597      -0.536049519678292       -1.39053066632808     
   1.19047523553208      -0.642055820675013        2.01282799548783     
 -9.556465357062543E-003  0.701594225365014       0.785751272768382     
  0.623557458950131       6.253534151477924E-002  5.351159175332461E-002
  0.344461914545532      -2.225150327915501E-002  0.381288971870715     
  -1.96654364205041       0.307937135326224       0.439032266277262     
  0.496045366447649      -0.477033727143306       0.297814002143234     
   1.26661285068271      -0.402400057440389       0.369000239070893     
  -3.73211280658223       0.435228514758230       0.121118525227348     
 -0.304214922693362      -0.221777870623216       -2.02296135701927     
  0.394773269189418      -0.966268242050851       0.716361245406964     
  0.133902325878205       0.418398399537648      -0.854478502895694     
 -0.567092869329972       0.410392358068075      -0.112627057426015     
 -0.767115379998618        1.66423725112863       0.169015985659046     
 -6.939121939529376E-002 -0.103139959137218       0.433484536553824     
   1.47234618991260      -0.436840470769822       -1.76084247088256     
  0.876182394055210       6.565920438126614E-002  1.685545320877141E-002
 -0.910267892754897        1.01594231564787       0.934899372907041     
 -0.662426799761930       0.852261795408103       0.358907010550968     
  0.506971531562348       0.990934495655867       0.852377533192604     
  -1.31657346476959      -0.148516802375870      -0.108962615827567     
   1.17544275904648        1.32306144345632        2.85741149740276     
  0.693952236776432      -0.170136913179483       0.453367235240929     
  0.346583203787101       8.143641498520005E-002  0.628736108914283     
 -0.438138861430391      -0.291425394336366       -1.90546039029184     
 -9.202511794189737E-003   1.40231289484969      -0.442444671733945     
  8.536393565786644E-002 -0.770010892460460       1.302768507571147E-002
   1.00072320262389       0.577278586609826      -0.226398461370191     
  0.406655615923607      -6.387419958066187E-002  5.042271235979901E-003
 -0.397492723522024      -0.410820082360823       0.206318176551682     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   46.1366084468957        14.1947478683110        7.45328857714709     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.11755190447655        1.95247117922536        13.8115872313391     
**************************************************
     Configuration num.    657
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.073678506964771E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20891182869174       0.127460358616768      -3.227580844010442E-002
  5.198290285611387E-002   8.08933449291842      -0.185757256000728     
 -4.134968792995154E-002 -4.503693198982742E-002   7.95896737343175     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77033371941747        3.73629446612125        2.96170015645833     
   3.81640766864158        3.23664827991584        3.37769517692109     
   8.18216261452898        7.81184792498874        2.85282360721283     
   7.93066754828762        3.77557038913530        7.01417985873780     
   3.79403393434694        7.17291146905931        3.17075655161283     
   3.91100920504382        3.13309689802612        7.35897904937248     
   7.96154433646406        7.58132717716069        6.95750524263513     
   3.90405829092195        7.35775499635687        7.14803637456832     
   1.91247702420405        5.52758493210472        5.04479728150545     
   6.03560610766820        5.56722881153536        4.99217796335065     
   1.78573203907972        1.42168818578973        5.44450732277677     
   5.95363037313171        1.43356513125929        5.09560686488025     
   1.79629878384659        5.23055964231635        1.02182503809940     
   5.87991713093548        5.65091235787444        1.11300722519510     
   1.73062212810903        1.35514386723554        1.49227465389163     
   5.91191615466589        1.66335843694186        1.21456787360429     
   2.20274626012239        5.17121590010722        3.00689449570150     
   2.13002852242555        3.33300666338536        5.34762164992174     
   7.79815250277075        5.24532509865690        4.90511909483055     
   5.65102896715761        5.13111575476431        3.03076246735252     
   5.45307954869053        3.27945673671405        5.50589445316189     
   4.17993005445092        5.89226614769815        5.13655180037794     
   1.38006655203035        1.66096574820933        3.27881588610269     
   1.54063542684618        7.65401547418940        4.93222118307881     
   8.06152179728472        1.74412769573807        6.14998585804827     
   6.14452543353893        1.98591582334263        3.24690438900320     
   6.42738744398529        7.83050909740888        4.50329538550747     
   3.67212515749116       0.986813760912095        5.08497537041359     
   1.48800509572241        5.59449394391071        7.04334975421028     
   1.54492839592853        3.20365938154610        1.01009837585116     
   7.79871240659562        5.65938891375835        1.24510241515350     
   6.30808953838284        5.72806161934154        7.03552198595849     
   6.17755357512165        3.55805824546547       0.857566163251624     
   3.87513392945386        5.34035986005578       0.563859316526512     
   2.07858562280063       0.946982480347550        7.52673269138903     
   1.92314575409904        7.28526585270675        1.73491469626322     
   7.63853171678450       0.930420236733766        1.18841257308513     
   5.36812197964737       0.956022492954204        7.22899021724223     
   5.16885404145389        7.40350277377422        1.27572429980923     
   3.94638534449562        1.99666842712922        1.48904657641019     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.565333223560     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.683571030181000      -3.182423304935105E-002 -0.239053757481901     
 -0.149581197177792       0.493893059260505        1.44204732985670     
 -0.901970225594069       -1.03521655496033        1.87335826097131     
 -0.127734638839104       0.385769323863027       0.171444383801319     
  0.266250805457285       0.832433100881512       0.459851306907347     
 -0.467320885077301       8.106946759536282E-002  -1.08650860987833     
  0.387939495617834       0.643594500126495      -0.593239136939816     
 -0.957747190522802      -0.110596582852225      -0.500576256470374     
 -0.335617767744939      -0.715651198910137       0.345442511329233     
  -2.27360213285063       0.228116419741835       0.678875856525288     
  0.158134942223962      -0.311519756360700      -0.321263757295151     
  -1.08411984916223        1.53783861349954        1.89366179215208     
  0.971090818194798        1.22161979222002        1.03699134039857     
 -0.973532402526931       -1.84920723403540       -1.16950914601853     
   1.06935852361309      -0.431446120781797       -2.74658974938057     
  -1.49329538174952       -2.16935967994353       0.352654518331356     
 -0.221242898650836      -0.825728371860138      -0.447842838613576     
  0.194533904412304       0.138140059400128       0.657000058877329     
   1.88964907057670      -0.734194637298444      -0.784712725061108     
  2.596122972848047E-002  0.208279665712109       0.218900095849043     
  0.420956527141891       2.723818188039013E-002 -0.108985314628260     
 -0.972817199368983       0.118206044556650       0.321397353414013     
 -0.609670219029962       0.351611804927613      -3.472128702123827E-002
 -0.772877375203969       -1.35041051226496      -8.798548400013161E-002
 -0.233708690767457      -0.502591781068827       -1.36191415322458     
  0.329971679571038       0.288482193853608      -0.782130551717188     
  0.369952890665159       -2.08134794585858       0.317597677837995     
  0.326600750932099       0.397868908215617      -0.853531401057105     
 -0.353420595904996      -2.435544141826259E-002   1.61146976711874     
 -0.933628596377414        1.40165098735065      -0.345146068654473     
  0.566039904624090       0.543098590007128       0.926319564420893     
 -0.240247377719829       0.806530833435267      -0.316653528186658     
  0.461475818981864       0.774952843431109      -0.344487839374583     
  0.459064114574443      -0.908102102559647       0.244947921178293     
  0.270908642331172      -0.329248505937505        1.02715277994176     
  0.191659051537187        1.51135193050426       -1.44361975276509     
  0.753038776474153       0.432063618907869      -0.946896862486207     
   1.36217760673641        1.09840756318319       0.366057651428201     
   1.35618225399289       0.483749063087852       0.507419844805113     
  0.581363335163940      -0.587086140715165       4.968283818624911E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.2804713494328       -12.9123687180054       -20.7752571165498     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.42219549758687       0.578131590617663        4.70506555658264     
**************************************************
     Configuration num.    658
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.073678506964771E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21278268260874       0.116905370428922      -2.404016339406539E-002
  5.208325055305831E-002   8.09074013825597      -0.203487361323445     
 -4.128739881340441E-002 -4.496908841357172E-002   7.94697799524859     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77311884473448        3.72379659789254        2.96076689664229     
   3.81302944305727        3.24091135041809        3.37215658891580     
   8.19758371144320        7.79286817100912        2.83876289724845     
   7.94297691311400        3.75796770264293        7.00034474060757     
   3.79772162141463        7.16693903523420        3.16482754461909     
   3.90013009417177        3.12347901379031        7.33539624200126     
   7.96361372178333        7.58748625701618        6.93174885931466     
   3.90813302292796        7.35066559623116        7.13399005473659     
   1.91057324208747        5.50591117515314        5.02245631590486     
   6.00311875894002        5.56487556101757        4.98024614226010     
   1.79137739474205        1.41651117719205        5.46891694974728     
   5.97812882868722        1.41524137861874        5.07507500047021     
   1.78790909340057        5.23122707680346        1.01907547681977     
   5.85813074645757        5.63505305707345        1.08935424933143     
   1.74740227353874        1.34107431760382        1.49238127899577     
   5.91845990846793        1.65635823615315        1.21650937811408     
   2.23309854344651        5.20469900926080        3.04279858185849     
   2.10680333395575        3.40849407559661        5.32034345407184     
   7.81699078479251        5.21372581072324        4.89882866462320     
   5.66308563982903        5.13890203962533        3.03416533621026     
   5.44436221438592        3.34118148963719        5.48103187477538     
   4.20382480712767        5.86581769304896        5.11676500612647     
   1.34997066318707        1.64800933483623        3.28238362164604     
   1.54167367254226        7.60646770947230        4.91864549913984     
   8.10324322946082        1.76238670935243        6.15586804361723     
   6.13041052510273        2.00935797364396        3.20740254623453     
   6.39679461122356        7.79013936311579        4.46497015363193     
   3.62538290838365       0.966411402781169        5.07859067467778     
   1.50575020710494        5.56567337374752        6.97173716501874     
   1.59126624791953        3.19047715463919       0.985714715780364     
   7.83417151352728        5.60678029351865        1.29110323956734     
   6.31042865054248        5.73202844114378        7.02681283941678     
   6.23127204632631        3.54183563204617       0.837820537220968     
   3.88018938377871        5.25074159822243       0.550595651407406     
   2.06573810221505       0.947493822885983        7.50986285647997     
   1.87859947728816        7.27459237728228        1.74472255082181     
   7.65227316630893       0.878362320162064        1.17041401022584     
   5.40011742539862       0.938089797441230        7.18644492371304     
   5.17292310628082        7.41365231948654        1.22464662139391     
   3.97474125517989        1.95286337513811        1.52704712758302     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.501820383812     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.763558149432461       0.203966986630418      -0.231397225248662     
 -0.111723977030219       0.621506447586590        1.33421960940295     
  -1.12279565305982       -1.13080345811755        1.83778358955336     
 -0.121929609063648        1.03231678142504       0.379143190197434     
  0.243262072393591       0.892726245271805       0.200973546835697     
 -0.367977441907844       3.428087185186286E-002 -0.796599611575993     
  0.391164969292286       0.296748529911596      -0.518140401370420     
 -0.951555819397014      -0.155789358804991      -0.539313960158829     
 -0.669339209987063      -0.872900429713420       0.696930443589460     
 -0.347878477096502      -0.275975295142813       0.631618599156178     
 -3.541320063897964E-003 -0.212134487935094      -0.517006279498963     
  -1.26654947202627        1.92110026301760        1.75713582161838     
  0.707050703484541       0.907495814652869       0.705685356103942     
 -0.243704198486903       -1.88507987864145      -0.964685778060662     
  0.810951036293914      -0.143648821273477       -2.51016047974052     
  -1.18106103939266       -2.29623802244478       0.226306096315522     
 -0.118881438344747      -0.723221975036077        1.04392142554929     
  0.396311354579573       0.180995034599340       0.443841624484594     
   1.04906557008726      -0.480954937811277      -0.758346022118627     
 -0.212972770229474       0.174052952265870      -0.113889345799052     
  0.478431052397064      -0.844379212558856      -0.170974669989109     
  -1.89196505620680       0.471230079804222       0.525200213806339     
 -0.500569871133836       0.394008175002513      -0.199345655860526     
 -0.665254020448694       -1.79148587269550      -0.111806462332112     
 -0.252254527693356       -1.06663021567927       -1.71830953459859     
  0.334188332950883      -8.604257053559357E-002 -8.032582212610107E-002
  0.272527210441676       -1.47439134353341       0.370230602322882     
  0.417629783560664       0.628228453779690      -0.711849580910478     
 -0.242842556067771       0.458323750354608       0.241259608175360     
 -0.874903534042446       0.748571614944002      -6.660771449896812E-002
 -9.448847707551604E-002  0.684285754231096       0.602379466692288     
 -0.254580685562383       0.871209484685456      -0.205929026189255     
  9.694610746665494E-002  0.657033716922429      -0.298449437413372     
  0.888927171593766      -0.282885619124840       0.308310341283805     
  0.559663677951059      -0.579215200496096        1.18022208544384     
  0.900243562986048        1.79563600903165       -1.61766015879506     
  0.393773303892104       0.664471066839279      -0.859001801258264     
   1.22379491835506        1.08820754844627       0.181385810374628     
   1.10773214997145       9.126513497191570E-002  0.694634460434943     
  0.452979891125585      -0.496050525817270      -0.365891785083125     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.3192558383575       -18.6710256835337       -17.6457407949817     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.45428491768864        3.30981986907240        8.89710820074581     
**************************************************
     Configuration num.    659
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.073678506964771E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21527533881598       0.107237829330083      -1.413189453276224E-002
  5.217452876414355E-002   8.09109599846790      -0.220743048525096     
 -4.121530385116065E-002 -4.489056458246998E-002   7.93310119276223     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77628907656657        3.71164044473545        2.96141164149373     
   3.80860742794562        3.24610498724542        3.36787145385679     
   8.20964750084356        7.77293783516724        2.83023590774049     
   7.95526167934632        3.74298217397592        6.98789325535321     
   3.80099678145658        7.16299589859934        3.15956162302119     
   3.88834474758309        3.11416463356765        7.31050446299812     
   7.96548212644558        7.59214505122943        6.90389119627613     
   3.90967290597689        7.34284426109502        7.11778373455084     
   1.90525942830471        5.48174700793433        5.00142583331920     
   5.97016777416260        5.56235055201832        4.97113831224993     
   1.79577892106884        1.40628401105546        5.48977529470232     
   5.99416498438443        1.40463763709813        5.06303701992433     
   1.78208584458696        5.23159801115346        1.01921628305652     
   5.83757352953090        5.61210379821832        1.06259004433594     
   1.76876635457457        1.32507333964023        1.48458355017265     
   5.92033593108221        1.63961860280355        1.21986977252700     
   2.25929762537959        5.22799161154515        3.09138732776437     
   2.09342024202197        3.48029923171201        5.30248296558703     
   7.85751774838510        5.17466423254115        4.88005027384220     
   5.67127126166322        5.14627309874458        3.04364961381990     
   5.44519493019916        3.38875006361383        5.45141241553787     
   4.19633757082342        5.84098349288512        5.10385398655194     
   1.31318716897120        1.63876742124147        3.28811520138252     
   1.52973112847430        7.54312178545158        4.90928310531363     
   8.13633881773610        1.76664529430439        6.12643126989481     
   6.11504318934095        2.03473688642511        3.16986425031709     
   6.36888508312511        7.73129975892778        4.43196920643271     
   3.58683086441916       0.956381700125872        5.06274962765289     
   1.51649955917640        5.54409052909061        6.90493126384111     
   1.62301148916992        3.18944808781828       0.962867169891560     
   7.87341029421693        5.56328304104613        1.34653153858497     
   6.30551948733329        5.74910665040563        7.00890986512686     
   6.28928547162390        3.53030401350400       0.816173210761026     
   3.89316995277527        5.15204114483230       0.543053031498448     
   2.06022766045098       0.941108157174210        7.50471962092122     
   1.84771521616880        7.29500881670195        1.73182791427993     
   7.67708092072531       0.837567922374112        1.14340586129386     
   5.44568253320940       0.935891680343940        7.14528867743397     
   5.18857392606300        7.42496947502020        1.18883645911861     
   4.00372522709359        1.90237941829935        1.55898906566635     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.802744505432     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.816989779035941       0.385954372623070      -0.135841300355895     
 -4.212084087185969E-002  0.736111914975804        1.26701952210618     
  -1.47812374099738       -1.18658537504379        1.91904147778602     
 -0.124226239408091        1.43978745583662       0.349353617848941     
  0.280790726306337       0.877508367607238       0.140440409134539     
 -0.216244298190198      -6.950378275970963E-002 -0.738948935676241     
  0.354084465478496      -3.819889636525602E-002 -0.585039737289213     
 -0.750744302014954      -0.184993748358913      -0.621578611138499     
 -0.888137596022645      -0.754696467645717        1.00492888306612     
   1.30507298323549      -0.630398148083724       0.540958333534649     
 -0.280760700583763      -0.266006997862001      -0.767172045442370     
  -1.21515538470396        1.60781397245863        1.47106442152134     
  0.604870485614492       0.802281795708925       0.497518881502064     
  0.392777485116173       -1.75649589582375      -0.580986659473816     
  0.429819947063716       0.189752535572688       -1.92449615826838     
 -0.723529027408606       -2.24724257053075       6.472503994841659E-002
 -7.948853254535017E-002 -0.623514106578457       0.766934757280965     
  0.609306086461681      -0.221384749470156       0.288456649349136     
 -4.036035692310899E-002 -0.243060879136545      -0.618132359178664     
 -0.466711216491633       9.870792413114218E-002 -0.414930626239989     
  0.413687257920601       -1.39725715012151      -0.100571309963932     
  -2.21745410173396       0.744109935394646       0.693970618225299     
 -0.217003677333888       0.401885368231142      -0.315722533333413     
 -0.505454215190166       -1.60953361639964      -0.179164427976333     
 -0.264544829768786       -1.29962636263478       -1.75714490052912     
  0.338285423037762      -0.469629916395427       0.490462969773623     
  0.105712671544068      -0.498770777073910       0.454480599396355     
  0.587829151429126       0.700476280849446      -0.523044987082092     
 -0.172030453544901       0.706951512467008       0.394113245739741     
 -0.721487763924887       0.254061668383979       0.110554028569038     
 -0.328487942477118       0.793053348042070       0.250252119506438     
 -0.242909152150249       0.801768704514236      -0.152143234421692     
 -0.301708915698785       0.486212227993012      -0.223525740131533     
  0.780811190934781       0.381828833738373       0.447088510480445     
  0.736863923949373      -0.625935920350294       0.787687019006726     
   1.59852872888036        1.60396058055156       -1.78099800063802     
  5.699436487319858E-002  0.884689993404071      -0.605598248628372     
  0.902112949652673       0.928657188499138       5.070083909958407E-002
  0.819122405150228      -0.326132251251386       0.708842278951215     
  0.131838222003737      -0.366581653960440      -0.668675294996034     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.0359675349681       -21.9479515424993       -17.5144397942436     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.00124248662100        8.51561309127632        8.79587057727992     
**************************************************
     Configuration num.    660
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.073678506964771E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19469047737114      -5.092656228564755E-002  0.213142929397214     
  5.030265542162387E-002   7.96146365455526      -1.642717613680907E-002
 -4.123606804319317E-002 -4.491318036343411E-002   7.93709787413937     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62431565360071        3.11539799011233        3.53369585508320     
   3.58085642171548        3.30674595902657        3.39960960732662     
   7.81488144077863        7.10841757145407        3.34576396895764     
   7.62166051038480        2.90432515533152        7.45654637540286     
   3.53097930635771        7.08599896207117        3.57256679563128     
   3.33099180818550        2.86474420634337        7.59854423525514     
   7.68281735794424        6.99805146423828        7.37292091172617     
   3.65319394392343        6.88447695176919        7.42608787711290     
   1.32283085923427        4.90712267905698        5.38176676540650     
   5.63413751671065        4.96567477158772        5.50744309527419     
   1.43567087452134       0.854118947616211        5.27186002798501     
   5.53296845917229       0.869494780106491        5.33541329272995     
   1.40016474060889        5.03684767860595        1.37183569890019     
   5.76879121525349        4.87031846486732        1.47017799988342     
   1.28598006331988       0.971951180655747        1.26165186047321     
   5.54115035212269       0.949063640208239        1.46932800696386     
   1.48794082312349        4.96804658438333        3.42031344292359     
   1.88997936777886        3.09436177319419        5.41370383730853     
   7.75537819781861        4.53305164229563        5.40939124284564     
   5.37041310865163        5.31027029830834        3.38754425275874     
   5.43105164469543        2.94383778800624        5.03663949214588     
   3.44521130356765        5.44185780962222        5.36610225717708     
  0.828508755144302        1.20059169606046        3.40044091562134     
   1.07940519840394        7.08399988760018        5.19923783939656     
   7.85306356012797        1.29589786280974        6.01559512560649     
   6.15778188869858       0.736857645194641        3.58392650232291     
   5.97721746586922        7.04321076768788        5.90259794518369     
   3.33085144028927       0.506908455013113        5.18912989486695     
   1.26480259031336        5.26803467507099        7.28486603712708     
   1.40049869729363        2.78957077697722       0.964216633518514     
   7.78791754707524        5.36783861975229        1.59366449171446     
   5.79317325364398        4.37859164937961        7.46337859861102     
   5.60903780492668        3.03699331022337        1.88827833267889     
   3.34567898503721        4.70586860672114        1.20279025774686     
   1.81167204183066       0.437000724653958        7.45550243329393     
   1.88938685516990        7.14076934018363        1.80961378108647     
   7.33287467542374       0.851369425768979        1.03551333966495     
   4.96288876925834        1.14842109625491        7.36128425437961     
   5.17902308262038        6.77179865067269        1.10795813106815     
   3.86288603679765        1.25275915401332        1.89515644737907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.964867830000     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.692798071971448       -1.34185357449463       0.358069212369817     
  0.534411441508408      -7.253154458361430E-002  0.315492913742624     
  0.153488060289587      -0.865466142828980       0.844591896747733     
 -0.402014763541075       0.327097181411660       0.237267510033929     
  0.235822061869713       -1.98229335813264       -2.49161310011944     
   1.07122927958559      -0.213328204525909       -1.06483083945933     
  0.570430573363306      -0.163371390446364       0.242668109964357     
  -1.07060026582468      -0.121333044973210      -0.589940762383343     
   3.28138457687605        1.92195005460994      -0.358583861007376     
 -0.682865770647632      -0.168255741463068      -0.489496885069454     
  0.684130167923716        3.10916682374493        1.50755671275352     
 -0.143894532065178        2.23057416521473        2.25298777794499     
   2.10923817270634       0.475065797382836      -0.543829589667687     
  -1.94389995677953        1.57195193458920      -0.134265008310548     
   1.41250382271054       -1.48906163407016        1.53498711358666     
  9.554510269739114E-002  0.231493377474534      -0.192389328078659     
 -7.820859488583036E-002 -0.936939446798523      -0.582621741116429     
  0.209673085193777       -1.38740965322828       0.562053478980319     
  -1.07271789994557      -9.432553190449429E-002  0.153963387252297     
  0.618283829983706      -0.319027524312348       0.179967528160358     
 -0.175000573004602      -0.765131489373670      -0.419699752120694     
 -0.501695183746062      -0.638242677201160       0.474414452377575     
  0.167311900041835       0.823397320500636       -2.54140715580856     
  -1.07081276775995       -2.52471628588351      -0.705076164103429     
 -0.736836757822129      -0.514620156014506      -0.334137905581893     
 -0.625436935056523      -0.150714727029100      -0.850754827857593     
 -0.515742187631323      -0.868247450978835      -0.978043085416942     
  0.419288572422779        1.40213668173421       0.460433129963164     
 -0.194594643296670      -0.564117274819703       6.485508512822506E-002
  -1.01756344469431        1.26662199252183       0.214213522476793     
 -0.538730573417940      -0.264968925874808       0.373735664649665     
 -0.321060149777310       0.604820022989709       0.390615292911110     
   1.45641242341933      -4.488254903383720E-002  0.126392821530083     
 -0.778860546854081      -0.302479932548998       0.412532572769268     
 -0.517199027093711        1.11870418399406       0.502418386234138     
  -1.15298235065401       0.169911358799546      -0.316230894187464     
   2.03098393332745      -0.390719337826848       6.867041350013639E-002
  0.463055095501021       0.170846160264157      -0.369107949851202     
   1.77880285474728       0.432822817193798       0.774454018172062     
  -3.02576813769270       0.378797111705970       0.893851494092451     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.6876371501985        6.76748743796681        1.58905718139456     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.09025327995638        18.2443527035170       -2.07830096414917     
**************************************************
     Configuration num.    661
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.073678506964771E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18746874840200      -4.523481163372317E-002  0.215994610085963     
  5.027811455103699E-002   7.95392054654411      -2.089223219441268E-002
 -4.123891122228927E-002 -4.491627707517211E-002   7.93764512783795     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.61902381584673        3.12360805469550        3.53438605158320     
   3.59374250232554        3.32820535995942        3.38472597370510     
   7.80290515869986        7.09246829961859        3.33798377243209     
   7.60474203580123        2.89141865000641        7.45872264570113     
   3.54059634607241        7.08038984887104        3.57942108481477     
   3.31749347431752        2.86877298768246        7.59177459147035     
   7.67254673467418        6.99889872182038        7.36922969560185     
   3.64654500801447        6.87618233341741        7.41679901088382     
   1.35218771116617        4.92106442387323        5.38325190034473     
   5.60510514895023        4.95120282264982        5.52557001116208     
   1.44331400028496       0.848035046320746        5.28398150721522     
   5.54889376132600       0.879704362213389        5.36195121107137     
   1.40234924163591        5.05260210658803        1.37760805254806     
   5.74269779436466        4.85726962824255        1.47417449991037     
   1.28274998634971       0.985465469878803        1.28252405211912     
   5.53753313143370       0.970731149882808        1.46969614850620     
   1.46941347581934        4.94536437377528        3.43471773283147     
   1.88131669626102        3.07735935922009        5.44872528832710     
   7.70812098102522        4.53846169457316        5.43321065969660     
   5.41326952510294        5.29508416186332        3.37272945511896     
   5.42286855616363        2.93302649737760        5.00868958702348     
   3.38770602703939        5.39527744516128        5.33761132508777     
  0.849376603907115        1.19425739413278        3.35649812567161     
   1.07802288071214        7.10935349392616        5.16872118386192     
   7.81713365715385        1.32289592755554        5.97775761008551     
   6.08970379995608       0.725330949779887        3.56160440388553     
   5.94967288764236        7.04188611722321        5.85666463838960     
   3.30246882334701       0.485733879386442        5.13917147652319     
   1.25918293251841        5.22814371181370        7.31365674362467     
   1.40240941915055        2.75556942834362       0.965666856821780     
   7.79938217241007        5.35387066859606        1.60715202302529     
   5.77736527363806        4.35615679029080        7.56365446965804     
   5.62120384705544        3.03390519294620        1.89140321289971     
   3.30833172788420        4.71107992858331        1.17931900469249     
   1.80216872042403       0.405158379367878        7.47186237177418     
   1.87638664186230        7.12907392895471        1.83114432229524     
   7.33238618390826       0.846170432123836        1.01284376336780     
   4.99532864939917        1.13946018394163        7.29781415380728     
   5.13504960765603        6.74371930185247        1.15324709427113     
   3.88614330534866        1.20454793424813        1.88745112194240     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.088616229208     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.735924283142735       -1.15296767474258       0.541855213488232     
  0.479097195646220      -0.288641038375946       0.413473434075063     
 -0.171621088073209      -0.649360166371610       0.855771921991364     
 -0.254697662524772       0.566869633723007       0.282633951340728     
  0.509774515158967       -2.27346446435855       -3.35069186543502     
   1.05805683259510      -0.241283524912340       -1.06551385929899     
  0.421871407472740      -0.314013664247771       0.136549526986971     
 -0.784682537045451      -0.101361999753193      -0.147518248802212     
   2.06856636619393        1.25222041196530      -0.240059776877002     
 -0.346809841887527      -0.211530811885536      -0.446768710479008     
  0.210930453595369        3.89997571107754        1.12550602718044     
 -0.134655040717520        2.27546120861759        1.45325901301519     
   2.12814815838563       0.348104057284372      -0.514792394460561     
  -1.55413641289217        1.86350170884883       0.306590253852405     
   1.38420954297595       -2.40474665440451        1.67373924202630     
  0.899505145134269      -0.162136553120486      -0.234289350930846     
 -4.942731419346690E-002 -0.928947138294123      -0.618575445784683     
  0.253802646904343       -1.36992261517730       0.485803991610913     
 -3.098171683646016E-002  8.866233313186909E-002  0.198910441331982     
  0.325554748445261      -0.366045191057386       0.373016457044592     
 -0.271437882610931      -0.528192524495638      -0.164197830697237     
 -0.290003235652899      -0.560486662705782       0.650284652860599     
  0.113051421744126       0.881402656342138       -1.90884924527108     
  -1.20272194709992       -3.20733546922099      -0.507339908407790     
 -0.423117584424129      -0.759022735019924      -0.401067323833314     
 -0.250546657828010      -0.293940651805041      -0.570375844437586     
 -0.343092834870680       -1.28284285458939      -0.551691940007175     
  0.546271673238568        1.93617499491649        1.30323661833207     
 -0.164656108134699      -0.278090529876308      -0.476060695108134     
 -0.881432454261209        1.95343451620559       7.209742256813019E-002
  -1.02548792279431      -0.136559478191720       0.333108781854308     
 -0.444465527809060       0.591936896856890      -0.825843791758595     
   1.21749786691244      -0.378227343925754       0.261387258609428     
 -0.397158724690080      -0.443011974690187       0.527085195785431     
 -0.549947762996560        1.18094289329779       0.156913227050938     
  -1.14923219774946       0.169265524713830      -0.393668395977001     
   1.93978663692686      -0.408556693621607       0.102720352982427     
  0.170243120324876       0.294311292868262       4.533496255689838E-002
   1.64862097130062       0.649740385307794       0.253617087789349     
  -3.91005276343400       0.776662320538787       0.869407475003925     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5295896559503        18.5550899890294        6.85696441468553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.154029815026454        20.6595401347002       -5.00788316964028     
**************************************************
     Configuration num.    662
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.153349366474080E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92920660242007      -0.118546589089672      -1.498649814934856E-002
  5.047826509752183E-002   8.13397856327775       0.160434861723047     
 -4.161860164424952E-002 -4.532982534102690E-002   8.01072775149393     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27823506396228        2.92348494837958        3.27893599033368     
   3.37675387235226        2.82548838880924        3.42751415413275     
   7.55448889485014        7.01356359812769        3.49460672090310     
   7.24458829034065        3.00363352797787        7.19212142768419     
   3.44229169121503        7.20414967541625        3.26870239811108     
   3.18171986367253        3.26307155086200        7.50430132198327     
   7.41713206623217        6.88605872819177        7.50817323031720     
   3.58169225272004        7.31075730078205        7.25046926447934     
   1.40508221837987        4.99062617643693        5.29788581280118     
   5.39291914271610        5.20608843395850        5.31637827248763     
   1.46296677645577        1.09721026216040        5.27600609677217     
   5.42926195896543       0.994119451846991        5.21907349993977     
   1.36424225501550        5.13565469974809        1.41295903819930     
   5.23560765245374        5.06316358868090        1.52998152567769     
   1.46869063133683       0.883173181412631        1.09879160926068     
   5.32340012222455       0.924740139274903        1.18692175095679     
  0.941558816347285        4.71478032491380        3.19235838233434     
   1.25685766376040        3.02720845269550        5.43795738211981     
   7.50633056518252        5.12968953930521        5.53547269416606     
   5.77256972588614        5.53604217658625        3.41343222135773     
   5.44437259944266        3.01460058482004        4.90155536045682     
   3.52392066464248        4.86696391410137        4.81419323303170     
   1.14938951734501        1.38723728437146        3.40969386337435     
   1.48254598082008        7.02157653694367        4.96396282301722     
   7.44635541282035       0.833439454459152        5.45805787351688     
   5.58045971600849       0.618474074008655        3.18919773341988     
   5.69433679896688        7.08348934408259        5.92045236359120     
   3.40561578143047       0.738109696996421        4.97223373685166     
   1.85629927701279        5.68281636597426        7.57756701038154     
   1.01753563606146        3.09702621376927       0.839609067733578     
   7.13021896001113        4.97265888322802       0.786939265223910     
   5.16680709010877        4.61466732701466        7.12248962395474     
   5.42843323500477        2.93804416435284        1.56364675762485     
   3.37213769584428        4.54859688534464        1.73456127385204     
   1.78597487838620       0.739870932215165        7.21371194154143     
   1.41753780405723        6.81075498548982        2.15494101354013     
   7.36380101169084       0.497381873589055        1.08033384400051     
   5.21335288043215        1.37910111665459        7.20756866522949     
   5.12709983858707        7.03064178130583        1.07673786011529     
   3.24501682003697        1.18264472748062        1.56830436789644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.478509919099     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.052243093970201E-002 -0.134269039709100      -0.430088030325845     
  0.174839918450624        1.11164387134678      -0.168982543754231     
 -0.590147501815738       0.750885235621081       0.800639798106228     
  -1.25885700121444       0.209606412478072       0.257830073158077     
  0.163315025653566      -0.919185569302335        1.13488644241866     
  0.957534339543017       4.329330660575927E-002  0.336347092572748     
  4.270238171704430E-002  3.613806084750807E-003 -0.687592912629335     
  1.791838325051070E-002 -0.842003331700226      -0.758285898454049     
   1.22513261471974        1.48375036065156       -1.01375577163072     
  0.192173109697699       -1.74745257180782      -0.324626516293074     
  -1.19762149365077       -1.92446261673065      -0.220401914880684     
  0.621603995516036      -0.161072526484534       0.176629344182581     
 -0.314091513960930       -1.96456005152023      -0.434153343037057     
   1.29545407898721       -1.46483410472921       -1.71723112819049     
  -2.64685507927793       0.971682187203949        1.65624635548695     
   1.05673921845915       0.758390681326009       0.505565401610815     
 -0.200937430817009      -0.886148659346822       0.322719875212726     
  0.820054270402222        1.92986144255582        1.38998849541714     
 -0.315545392807469      -0.626875175249381       0.873323311772080     
 -0.683222963569252      -0.151351299061739       0.724649882748211     
  0.309912110574589      -0.981626055946921      -0.520990659447240     
  -2.00746550822585       0.611778360054318       0.614384769073053     
  0.579791342105899      -0.296235545656582      -0.829651578020334     
  0.873433768316322      -0.723246987009387       0.495350961812814     
  0.124964224491176       0.322700438922223       0.362656928464150     
 -0.530319323768017       0.175703237876307       0.653083913078642     
  -1.25879643889008       0.634949248868920      -0.307791014509069     
  9.535644206302235E-002  0.362949549550399      -9.079920729613231E-002
 -0.169187908549107      -0.800719420235052       3.141544175132185E-002
   1.01827266261072       9.033491534838176E-002 -0.298416076183876     
  9.520501978515201E-002  0.799979149589690       0.710077574311204     
  -1.10241246091365       0.140372061036644      -0.148487089120689     
  0.236276530446295       8.162435194135970E-002  0.266478835473102     
  0.542371508004512       0.515885382429461      -0.423486378749755     
 -9.256655486992212E-002  0.125910197741433      -0.445514069415826     
   1.38494200973104        2.93821549306760       -1.58413889870021     
   1.11227076036041       0.214127288776856      -0.463790835241639     
 -0.673683484219699      -0.262467677918048       0.154271736132837     
 -0.788920434032368       0.261717475145882      -0.107900630345355     
  0.827156159553818      -0.623608352834216      -0.484869162772778     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8045919543325       -25.8701557666278       -20.6409358330808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.91602709379776        4.56986747935568        15.7125446392622     
**************************************************
     Configuration num.    663
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.153349366474080E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92391637549526      -0.121694839322357      -8.392919586779075E-003
  5.055634242471392E-002   8.14374069687649       0.157236692076345     
 -4.164865635685009E-002 -4.536256009948786E-002   8.01651266763139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25447060876434        2.91486715124082        3.27639085499563     
   3.36267255740017        2.83843347368162        3.42475628503158     
   7.54565847184988        7.02369378789009        3.50257756350989     
   7.23855440247048        3.02015698101078        7.18560649178636     
   3.44919833733285        7.21229481404517        3.27190823659971     
   3.18184542905887        3.26598284382716        7.51733801960711     
   7.39753060261005        6.87467114389163        7.50485661948921     
   3.60684832737518        7.32471346217605        7.25165193420699     
   1.41619293463840        4.98279317861504        5.31680821745353     
   5.37362709865639        5.20576427878562        5.30089445009361     
   1.47630638494652        1.08532967995145        5.27284218867568     
   5.43021380985643       0.986874543204926        5.23847218579989     
   1.34242028072031        5.13282254665275        1.41115755677856     
   5.26027082569239        5.06822589778772        1.51696022986510     
   1.46033651810080       0.896909684538800        1.11162884226754     
   5.32953038102604       0.946161719440456        1.18701312680814     
  0.937425400963905        4.72691471632327        3.19263387591262     
   1.31200928064812        3.01820960628311        5.43976920390800     
   7.53171598874285        5.09912394149301        5.55735654837491     
   5.78045137239242        5.51682133077908        3.37620408885279     
   5.51365449385028        3.01720308308978        4.86160454657885     
   3.52106716888371        4.89871910612767        4.87104750151096     
   1.13103286160801        1.40920825909604        3.48320928491258     
   1.41145438128597        7.05357229884190        4.92119310249964     
   7.43321476458136       0.778977920427163        5.48938249632453     
   5.54197538989106       0.601495775945407        3.24852351658085     
   5.65637531289220        7.12847209552234        5.94994964564400     
   3.40614088323140       0.707938345229932        4.98037275270173     
   1.89212342378570        5.66865920514981        7.54680075958930     
   1.03443187827379        3.14293157107662       0.850612522671061     
   7.12203274406711        4.95845250348721       0.816983116485601     
   5.10937301593120        4.59086876941587        7.13585143761007     
   5.40193237725383        2.93095664340200        1.56836374943592     
   3.37223811189772        4.54680894105412        1.72207435526231     
   1.78815423188022       0.701526522040201        7.18086264768668     
   1.39042028907258        6.80995084290319        2.14880747684288     
   7.34172955869657       0.475488261800340        1.06746000903846     
   5.24407628842914        1.39487919391824        7.22700547482335     
   5.13815438235738        7.07345819130338        1.11753307330887     
   3.26376383203390        1.16811802792897        1.59122249159643     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.430360365543     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.312467778637253       2.208181833971400E-002 -0.465481777306705     
  0.242650031705584       0.994486405031218      -0.181696633201162     
 -0.798935119089099       0.810431843251944       0.573856966146135     
  -1.15286948689370      -4.876492317949263E-002  0.242727108735677     
  4.329744592182713E-002 -0.821414685695272       0.902457122666530     
  0.778800157233663       6.226895027425454E-002  0.341579441411837     
  0.333207522906919       0.386988209756384      -0.646667221642020     
 -0.312614968259030      -0.897545447751242      -0.485403024588338     
   1.37418906947872        1.70880690267080       -1.10352211490929     
  0.439154255772583       -1.66047856553145      -5.357251180565403E-002
  -1.53483361275443       -1.94464176000514       0.385475984911257     
  0.654303004283019      -5.412528110048929E-002  5.640157541048654E-002
  6.033471527363935E-003  -1.73696809605238      -0.496676974144089     
  0.721075229061201       -1.46059446823060       -1.67307105846777     
  -2.39415412207651       0.668340400445600        1.01233596173653     
  0.855753705224518       0.442863149518643       0.780379486010490     
 -0.186736754268823       -1.04913122588526       0.553150466233723     
  0.700644821975817        1.64815337006060        1.52677235771504     
 -0.965983380774607      -0.563111860569005       0.972994144434290     
 -0.822517677489471      -0.200693898273700        1.17902400398858     
 -8.173290280562696E-002 -0.927463036859169      -0.188806110333072     
  -2.03024470227583       0.461137515550831       0.211141025104935     
  0.627267515000680      -0.255590463446480       -1.68503777734572     
   1.39692766417882      -0.695127325213021       0.860179507198265     
  0.222684279429211       0.575107412709013       0.402493203626897     
 -0.283531800134869       0.239732284742881       0.444209306938168     
  -1.03534562809933      -7.362782535690035E-002 -0.369324652511551     
  0.237781323180192       0.509598741651610      -0.140367258906073     
 -0.397729234167082      -0.817918747089199       0.139343431949158     
  0.830947803675509      -0.245911016063707      -0.411305387551404     
 -9.376577031537975E-002  0.812089563671652       0.423274825126738     
 -0.528869479292536       0.428397834612673      -0.269899141553381     
  0.398455196663945      -0.251553038012131       0.194935408129248     
  0.838098199616510       0.638828439423202      -0.215715764426602     
 -0.149754963120407       0.301442792876661       4.143568966909945E-002
   1.56977054637677        2.92070671696482       -1.71308505307936     
  0.994838651764111       0.482721142672646      -0.213869683499898     
 -0.771211419044828      -0.133701617830367      -0.219133938277346     
 -0.757947372867700       0.245455589799536      -0.328467992734489     
  0.722981012298179      -0.520029657292501      -0.365285330893777     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.04646138343725       -29.2753026187304       -16.5980297404703     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.74775125107475        2.58696827325865        14.4634283346395     
**************************************************
     Configuration num.    664
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.153349366474080E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94910156115159      -4.158346225010796E-002  0.159256375532619     
  5.124876570636382E-002   8.15313085197459       3.451677933444384E-002
 -4.138297250712216E-002 -4.507318462800205E-002   7.96537397246558     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34585316338933        3.07790252334980        3.20186852359904     
   3.14671337423851        3.18265314067167        3.45505858031631     
   7.44489709445681        7.05630847599569        3.20807883059775     
   7.29829525362025        2.89886431869771        7.46763912862846     
   3.72716051503471        7.16893109220178        3.32936758836404     
   3.33559604604506        2.92217502702381        7.57198226728723     
   7.70349551838010        7.29077536855192        7.22062796646707     
   3.47665083266790        7.09411453819075        7.06434314494900     
   1.25328851183648        5.16578260425684        5.31622263085584     
   5.41167843236072        5.08739389050075        5.34617252596877     
   1.20482114528009        1.19705946228948        5.23770101014421     
   5.26718281323077        1.16160250942819        5.23902083247646     
   1.42327930354269        5.18530817241940        1.34153704231168     
   5.35675699653678        5.22888912243455        1.20805617927481     
   1.45788317948352        1.02964469178677        1.24366483439699     
   5.38341383018606       0.942009641568352        1.43875127180746     
  0.987609319194755        4.91433649826329        3.22320021973247     
   1.93185675102785        3.34386059765287        5.66181012267565     
   7.49466391315384        4.59056236328888        5.72428246183718     
   5.80909719151902        5.35337216666928        3.24050496504840     
   4.87002174679024        3.27072152805476        4.96247042944419     
   3.13318024051538        5.90784038308016        4.97865928823212     
   1.33398720390237        1.58994970955397        3.14290888647136     
   1.03135038340167        7.07452611519279        4.89561586066099     
   7.32424884549499        1.36327662935957        5.43575832284944     
   5.78645357840490       0.780478718869918        3.22489142071810     
   5.58271996557933        7.09230826298983        5.47029381350462     
   3.17507619272812       0.926145821989808        5.23985340312531     
   1.66321505155067        5.64633840936178        7.19353916532558     
   1.08264482219307        3.29461732091990       0.790819856541548     
   7.37379077396129        5.67542019683391        1.18570645546779     
   5.14782756704770        5.11318339535785        7.33528624211677     
   5.76118166547888        3.34218117309632        1.37428456380345     
   3.47989803613495        4.70313144050573        1.74741445768290     
   1.62025233181602       0.803090908492854        7.31534617374664     
   1.87078053664983        7.05901473549620        1.56232803474630     
   7.20601632157259       0.723151084722857        1.09687530448356     
   5.21539014678202        1.45273070923998        7.32755200813129     
   4.78636607650627        7.13405305414715        1.03071500519823     
   3.49708422893863        1.51374921687419        1.49718056929381     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.596262993044     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.896930216354619       0.395545197531170       0.445403744039119     
  0.293286419160796      -0.204513628025666      -2.426199889394627E-002
  0.565250016922543       0.147410296343528       0.163427844393412     
  -1.13072713883592       0.681204338598043      -0.709238274278877     
 -0.987314115204863       0.557277485915030      -0.906192246939718     
  0.715577224334675       0.533949499965822      -0.582511766667318     
  -1.32970860939864       -1.22221952378038       0.457209144147319     
  0.203367666284868        1.00236131543580      -3.684745978660876E-002
   2.65563584647949       0.414526098482261      -0.521288544730071     
  3.022795152753825E-002  0.896788706606345      -0.584753368308346     
   3.20750380275949      -0.319048723518191      -0.876446638917333     
  0.109133593410842      -8.028823100830360E-002  0.593094011411331     
  0.736471646823704       0.789515697414266       -1.67455976159867     
  0.754748200869413      -0.187197904762193        1.57618304770652     
  0.131833412789006      -0.172663402464539        1.11700295069324     
  -1.10463452864127        1.31061409601340       -3.04152810169490     
 -4.905501213111100E-004  -1.01685551379593        1.21065754226269     
  -1.00699025460852       1.455786469940656E-002 -0.593187662012609     
  -1.17236161373147       4.650409381439966E-003 -3.259459047356223E-002
 -0.712218545674228       0.268183095257719       0.772579838721897     
   1.03370392167278       0.470702795945747       0.459691827716642     
  0.551149730827157       -2.33878261240794       0.366475830395315     
  -1.15176740221985      -6.690848800095729E-002   1.29997537360621     
  -1.64720397736943       0.872013867163549       0.638812012366484     
  0.565254829494062       0.343689927377134       0.582827129825069     
 -0.750279555008261      -3.026332521733944E-002   1.29090298553145     
  0.434731261562229      -0.786771008783601       1.610716891340323E-002
 -0.182380512552696      -0.456133545776971      -0.859420308095391     
 -0.822968933565357      -0.192672636171319       8.022617965777756E-002
  0.454216580473484       0.345399290151805        1.21775343512996     
 -0.575791163362869       0.397538453157174      -0.844964263049368     
 -0.731029968273008       -1.09472100935292       -1.24484380008235     
  0.674344375903502      -0.325022773305173       0.123716038155245     
 -4.264869192002289E-002  0.432868393713538      -0.882102048903252     
  -1.00211598579125      -8.619876528141783E-002  -1.51838988057135     
 -0.610191290301779      -0.166042586870762       0.610072101221501     
   2.05502809589104      -0.120010428993903      -0.131865419946160     
 -8.832417304842040E-002 -0.426486097233097       0.243941367961270     
   1.01930264954023      -0.460121673406110        1.18190090715489     
 -0.241907525376379      -0.136002818838038       0.636712802265213     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.9044394135124       -32.5924059495664       -1.41014487107984     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.649673141998983       -2.49968694538995       -18.8454791815186     
**************************************************
     Configuration num.    665
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.153349366474080E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96732112023434      -3.778607398313603E-002  0.174098134311538     
  5.126715764305569E-002   8.15281271794659       3.056330516039066E-002
 -4.140270078126582E-002 -4.509467211657638E-002   7.96917126088808     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34673499741824        3.09530456973438        3.23565314806547     
   3.17166819831239        3.18306656455894        3.46572101372658     
   7.45721173674677        7.06347895709171        3.20337492149443     
   7.32695847202887        2.90240097310067        7.48433186266689     
   3.73490287443152        7.18050508567525        3.33004204679062     
   3.34578061822856        2.92115993896360        7.56972207865048     
   7.72250582688038        7.31923132829825        7.23298099479075     
   3.48930936163603        7.09592570790256        7.05310620264471     
   1.24009748181738        5.17808474436640        5.34826830427851     
   5.41720712216108        5.05305173564494        5.34584080907175     
   1.22579230311918        1.17998825978782        5.23838354372632     
   5.28735938901717        1.15954531089032        5.26666176046843     
   1.40086933202251        5.18168886507325        1.33629485687994     
   5.36449624002458        5.22486856945468        1.23427856447124     
   1.47560124629373        1.04816933736009        1.24785317249547     
   5.37720190758659       0.906952020743026        1.45892417472307     
   1.00468827868764        4.91869146224672        3.22662740658519     
   1.91193070967488        3.31687947956756        5.63920268285192     
   7.47034795540218        4.63330079655094        5.73224453307343     
   5.82957626710352        5.35148499017764        3.21737218025914     
   4.90495188870541        3.25352925965748        5.01708561619763     
   3.12477187526310        5.92980536311257        4.99965801050662     
   1.32301314179127        1.57060719380705        3.17926537452662     
   1.01441664279381        7.12629979805139        4.89752397187759     
   7.32805361986932        1.39324257948169        5.44952000642148     
   5.81410865994874       0.784827625519133        3.26410377375933     
   5.60004728363176        7.08459185093689        5.54113766699259     
   3.19977733330925       0.950908962132098        5.23143236790762     
   1.66865356087892        5.59775206873082        7.15782745583291     
   1.08941688552779        3.28372476933835       0.854619901096093     
   7.40374797345320        5.66543463584459        1.14789835718314     
   5.10892136051873        5.12288015190288        7.35658132216397     
   5.71384326243123        3.39255128847552        1.37213081015702     
   3.49321018143097        4.68881619010010        1.69244038048160     
   1.60357032699276       0.773001923409010        7.29470999819661     
   1.92359264123108        7.06046165596869        1.53266621192160     
   7.23924794386305       0.705900499961145        1.15468384207549     
   5.24033596418034        1.45352223479872        7.34349949250258     
   4.76050587103468        7.15154742110451       0.980136152842925     
   3.55652281703682        1.57664072562755        1.46944306839760     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.487255828361     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.590373064605292       6.544397374289948E-002  0.424209006618403     
  8.822365826315813E-002 -0.285737124814059      -3.181162750239729E-002
  0.784510797711856       0.311644680613260       0.355976564879820     
  -1.13117863683019       0.669541608973003      -0.613696925196697     
  -1.13515553667702       0.435261030751811      -0.729126571751450     
  0.851500353883411       0.731279038625944      -0.653580153022458     
  -1.50807894273343       -1.19919730293345       0.338326158433186     
  7.202109696186865E-002  0.934910356331473      -1.145363410268113E-002
   2.47775782655592       0.276618293864211       -1.07209603893439     
  0.161073802860881        1.53447308716574      -4.929576794195627E-004
   2.53676480030617      -0.124667978579194      -0.944155843597506     
  0.192182025504961      -0.229509441541923       0.630614835176334     
   1.16063351454302       0.825264145959724       -1.55659269784483     
  0.470795371844813       6.430640313595290E-002  0.595277377101506     
  0.106486458255639      -0.316689004862061        1.08770289435655     
 -0.342578251335931        1.49019663697024       -3.05162165071968     
 -9.208657129461989E-002 -0.915184750095075        1.32264320334433     
 -0.998048125471258       0.445356298096535      -0.455550597558961     
 -0.504352186904292      -0.149953926328693       3.958384463362464E-002
 -0.901269795092980       0.351756957833880       0.301524322820130     
  0.570575691510554       5.277634558868891E-002 -5.949492820782043E-002
  0.473007584702415       -2.37318054391864      -7.500109058300375E-002
 -0.856318566418884       0.163582451519852        1.21557792058642     
  -1.47302763741072       0.289872540222830       0.597956005356975     
   1.02543532021656       0.356799807257882       0.667124951608277     
 -0.980196232826064      -5.054406912262686E-002   1.01768342344232     
  0.367638716219394      -0.445580773491165      -0.336180646427857     
 -0.131118061608531      -0.529449014669711      -0.888794558726881     
 -0.895492638938756      -6.420975173873127E-002  0.326095249254078     
  0.140495451954011       0.353096581847572       0.789371410476076     
  -1.05422689620008       0.378240634364617      -0.657092171261201     
 -0.595678249986441       -1.23154342639101      -0.293918813079690     
   1.21466787538178      -0.782103967159926       0.204844054456764     
  0.167670831598273       0.577937839739375      -0.541118130355016     
 -0.983266051257122       0.170218413344203       -1.48048507568283     
 -0.856864309963720      -0.406492745406358       0.635502081037386     
   1.45944047460548      -3.574779521835846E-002 -0.214519356472763     
  6.551673933199537E-002 -0.382075093587844       0.192840412058301     
   1.34895458120563      -0.598700248775364        1.87876843146653     
 -0.714047772261714      -0.387936921404227        1.06176183194259     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.85072756808196       -28.0888825292505       -7.70705154417500     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.22674297105653       0.322162632816281       -21.2442494659368     
**************************************************
     Configuration num.    666
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.153349366474080E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14977434838358       3.194730710894399E-003 -0.155517964820312     
  4.963136805742515E-002   7.93370009064245       7.973512122985028E-002
 -4.188018452051651E-002 -4.561473414742099E-002   8.06107709361597     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36426412556905        3.26837580649011        3.25875734038704     
   3.19480076145752        3.01358167001085        3.26651066007891     
   7.73339015737428        7.06754976658334        2.87419780796343     
   7.14654551322621        3.03605077922067        7.26654335278988     
   3.72237788173475        6.96761583435047        3.28497800659046     
   3.05607493184821        3.36531684043381        7.35248019867159     
   7.91081222643753        7.15728732399505        7.01752526465464     
   3.84913030325384        7.36040206561944        6.83094616513482     
   1.53784225202180        5.24986547419290        5.20087635185526     
   5.65733843398503        5.07996301063153        5.21861895410113     
   1.23072957777862        1.19284018629675        5.22378772493325     
   5.61874895954848        1.20672095553942        5.06427358617912     
   1.42229475757491        5.22558333756727        1.24864761207696     
   5.46110904917504        5.19660838667487        1.04086313124271     
   1.41475007733263        1.18043913496671        1.21396555727262     
   5.45885484994051        1.22103253037797        1.11788049401089     
   1.23996574672475        4.73978709420237        3.34752078486420     
   2.01378430558408        3.13318556912600        5.39805875156645     
   7.68977159301572        4.76056927522605        5.46124526736416     
   5.72044826027302        5.35032054441104        3.30324129203956     
   5.20606937212772        3.01387015024779        4.47040127630317     
   3.60723934192772        5.47017112311561        4.83473682748333     
   1.29874600968041        1.56617016129136        3.27029159481396     
   1.05779422538979        7.18612356932381        4.91226033947929     
   7.51041502193738        1.74692502938115        5.27138629898877     
   5.99001809912036       0.779855286337988        3.22315009867896     
   5.82779476124006        7.07142972986875        5.72147666167660     
   3.83419496061853       0.726970888857646        4.85901172401414     
   1.91491986518919        5.38333505694085        6.98297690386608     
   1.11035763986938        3.30547331577252       0.848300709679489     
   7.69572091666608        5.67335522635189       0.917171082303112     
   5.27130716342563        4.94321581869797        7.04295658697348     
   5.92269570961442        3.15489270156827        1.13392960993625     
   3.27358570924553        4.86397899879689        1.16930148822331     
   1.21990974786861       0.840004815254370        7.05970965762322     
   1.76800492903131        7.25275326619514        1.76146150427320     
   7.68230912073967       0.876693292011254       0.731719465310311     
   5.30625858267199        1.50157011528966        6.92020412807566     
   5.21175554171297        7.23352718510138        1.03120898887015     
   3.19243962306466        1.50454761220216        1.32402079798656     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.378541939710     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.723173842800630      -0.286518653964356      -0.157840163104000     
 -0.489010341803322       0.870826578757557      -0.129048793864451     
 -0.247610925266897       0.500442201530205      -0.143051198541629     
   1.71244714754171       0.842314973001283      -0.119463076611159     
  9.996715153651993E-002  0.875970779740749       -2.48123320292900     
   1.11207862149453      -0.532704602430178       0.569161637682462     
  -1.28394532877162       -1.53083180359073       0.333194038294452     
 -0.606996864941854       -1.54656257245372        1.97239882109111     
 -0.458111076620898       -1.61844694512460      -0.924147252372557     
 -0.580480996596033       0.242843565763589      -0.681093019226842     
   1.32304566770829       0.711441752795660       -1.69468203874152     
  0.566238324783030      -5.848859555757423E-002 -0.918838695313818     
  0.184193957305628       0.159472463073009      -4.275713040009203E-002
 -3.710018305468818E-002  0.360153293531070       0.264096435139552     
  -1.28697771329531       0.390989087763296      -0.350279067540485     
  9.930793779187698E-002 -0.647611193782174       0.139376228914964     
 -0.301035313597421       0.507700251933014      -4.110112685854386E-002
 -0.359300973138764      -0.983649882760526      -0.209933056637019     
  -1.16628654314885      -0.123267965133314      -0.161002014822985     
   1.11298532402965       0.289381430353685      -0.710660427185922     
  0.844226134945466      -0.475090811325294       0.913680526134813     
 -0.240529358956898      -0.351401251218327       0.957949684214844     
 -0.855054963686769       0.133178337969559        1.16949376143404     
  0.168603346762888       0.614606248901723       0.314551310791726     
  -1.93485750461952      -0.216956653303107      -0.186833975382316     
 -0.321745458952585       0.210688372198188      -0.508969714091351     
  0.968631016230334        1.90231170130021      -0.593499706960829     
  -1.20952739112976       0.368783090837646      -0.407976643291140     
 -0.245308061626208        1.48381044717640       0.962267418333802     
 -0.386902017303590      -0.387903822241095      -0.406103998293643     
 -1.597169366781482E-002 -0.329393616664682      -0.184887774525062     
 -0.255407595980429      -0.937401881816008       0.465523398785123     
 -0.514523407704299       0.199564136279933        1.16517233360956     
   1.02170935788612      -3.432380901346411E-002   1.22241984977587     
   2.21052251917037       0.648464728661925       8.264707360453313E-003
 -0.355895596303320       -1.63693617100058      -0.189245789671299     
 -0.952869723757807      -8.525041128979334E-002  0.614537440396850     
 -0.537156601934579       3.516599395339289E-002  0.820910330007168     
 -0.255909656436562      -0.216065708339340      -0.253321016827720     
   2.76937904441404       0.649947586248196      -0.382213289362386     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.14933493691154       -1.14659904027248        22.9342199038800     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.27302447869603        3.27736941527453       -7.54043545512701     
**************************************************
     Configuration num.    667
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.240535605178344E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14136860503841       4.116137702719876E-003 -0.148132988721899     
  4.964149328946228E-002   7.93892242607537       8.415697377279960E-002
 -4.189559742747819E-002 -4.563152145774041E-002   8.06404376228473     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35531068022619        3.27041649302228        3.26427866573637     
   3.19120316845626        3.02508853790662        3.27941948330915     
   7.72824492716792        7.08758840001867        2.86551067933073     
   7.14823857404211        3.04767123480557        7.28148383725042     
   3.72361957342455        6.97600132102629        3.28717620594265     
   3.03653154960387        3.35624690539273        7.37698869082312     
   7.89111339156613        7.17170977859011        7.04477694677554     
   3.83898209269042        7.36565398778307        6.83787126791875     
   1.53188068102794        5.26626908127458        5.20916441693688     
   5.64578653193541        5.08334228782906        5.22839491745849     
   1.22293155908404        1.20053691672935        5.20162902151833     
   5.61143656599287        1.22248340531688        5.06526938009937     
   1.42581188134766        5.23400088799070        1.26745100580025     
   5.46552218161720        5.21143586006424        1.02406017852238     
   1.41695380520641        1.21304642670402        1.21186557141040     
   5.45104001350121        1.22683346297061        1.09826361117222     
   1.27059261192571        4.74052352049245        3.37813400060720     
   2.00655449661085        3.10112143304440        5.34970784109199     
   7.72892393531969        4.81045753987363        5.47129291835174     
   5.70625904243332        5.34248111975309        3.30824640858872     
   5.17375906999458        3.03137878844826        4.50345048188032     
   3.57723530375867        5.52224583196666        4.83711675226193     
   1.35195011575786        1.50788600275073        3.30702739190236     
   1.10323536040361        7.17481096335984        4.90974988219800     
   7.55153955213726        1.75572335224243        5.34742783817695     
   5.99320894066798       0.747158527196964        3.22835418656157     
   5.82356294666061        7.09977491018451        5.70758791905290     
   3.85569640966672       0.686009157470136        4.85665199635661     
   1.93697003867084        5.40859668211864        7.00586532196497     
   1.12525221263865        3.29858141193201       0.805329025003976     
   7.71574357987479        5.68368221697578       0.911705731579495     
   5.26661521152849        4.98245225687931        7.07710412189707     
   5.95214184912680        3.11572123721610        1.12647531128712     
   3.22960170710827        4.87270642253591        1.22298015207305     
   1.20923638033555       0.870231795067425        7.06662597960224     
   1.79221010127587        7.25075694997539        1.79348432229780     
   7.65303849968088       0.880248406747389       0.686511437895549     
   5.29457421336279        1.48570748025663        6.91508197283468     
   5.20744445530627        7.23418479088541        1.07068404593779     
   3.18174009273581        1.51055265061365        1.34120742175064     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.928668522713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.695572003920509      -0.138039979994126       3.040941079024460E-002
 -0.477742528944826       0.884012396330381      -0.207213672036569     
 -3.657008696945153E-002  0.341709022348009       9.056323124297533E-002
   1.79614254226531       0.768821269902857      -0.267632614383664     
  5.497735621229116E-003   1.08882809450737       -2.79583521167559     
  0.856662205777163      -0.340213683940430       0.161367902738334     
 -0.984999058683193       -1.32538919956178      -4.298796780733592E-002
 -0.713878621102554       -1.58843243879714        1.90357942995085     
 -0.147176322474039       -1.63690725077900      -0.535978592077735     
 -0.571965554324760       0.537141373398828      -0.597631761060555     
   1.80937135070503       0.173274171042723      -0.928368354272295     
  0.699022071643550      -0.573254067273476      -0.683727369482199     
  5.672705546495813E-002  0.311910525775150      -8.966149963482745E-002
 -0.109738222249397       0.250044302196787       0.643559611638230     
  -1.62720501177481      -0.253239556509363      -0.433757726662976     
  8.974774280423130E-002  -1.08406176901685       0.250167040240695     
 -0.669260482978589       0.309360726409339      -0.487284149803464     
 -4.884661224948820E-002 -0.521303535183647       0.503138831047420     
  -1.40352207081667      -0.301613644831647      -0.154819977229899     
   1.24602407436153       9.102089191466817E-002 -0.497240438278899     
   1.25608601042922      -0.438084684999519       0.873266745906620     
 -0.189632457761252      -0.867926517800569        1.39454142963575     
  -1.20158740919802       0.381380736546808       0.437071340793536     
 -9.721770188260941E-002  0.843385019425348       0.280303290244099     
  -2.92911819918145      -4.004733825583490E-002 -0.839511151654110     
 -0.236793327084834       0.739452795503388      -0.357223362165587     
   1.07830065477731        1.49324037114197      -0.472269048231649     
  -1.23954355449646       0.851034303536374      -0.369945556637383     
 -0.258715228970216        1.18485771872442       0.670846124034427     
 -0.512639192743257      -0.371646330700142      -0.116282766599945     
 -0.314695971166649      -0.342776371812904      -4.047388115906809E-002
 -0.239578191007076      -0.991822211055609      -0.186426256992305     
 -0.633587655547578       0.618607938594138        1.41674119415401     
   1.74543588395881      -0.356662963944109       0.966006304897064     
   2.38308853738023       0.452148752334052      -0.127929204271331     
 -0.698494955742361       -1.23798709961169      -0.441571590989705     
 -0.674561731391225      -5.960253621733978E-003   1.04481111917501     
 -0.566133402327417       0.236500171860107       0.950407365593237     
 -0.189149659919062       7.941402841137556E-002 -0.442336455005996     
   3.05803309454802       0.774926418227753      -0.500204490408628     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.66637669116324        1.11104750520740        27.6301342876708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.69824472261589       0.433055706517517       -11.3634034010734     
**************************************************
     Configuration num.    668
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.240535605178344E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13514670392348       7.035933635602684E-003 -0.141742424345174     
  4.966252153903244E-002   7.94487800424412       8.736208082660384E-002
 -4.191297267100330E-002 -4.565044609056421E-002   8.06738814052014     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34900755800055        3.27331743171452        3.26819001704568     
   3.18803916572580        3.03771672905272        3.29077741608908     
   7.72496135793046        7.11232791100515        2.85464166298258     
   7.15385441625868        3.06088816995633        7.29366755132047     
   3.72587984422150        6.98878313208946        3.28235329724481     
   3.02023390185857        3.34798421538334        7.40124677979572     
   7.87165348773093        7.18612580357604        7.07133136878705     
   3.82877800712234        7.36855661157633        6.84572193321860     
   1.52659607088495        5.27832621237952        5.21432908495440     
   5.63487687745138        5.08984467503247        5.23382657305972     
   1.22181345891284        1.20952783441141        5.17728790699994     
   5.60851173674354        1.23655901006400        5.06291860602840     
   1.42834311113535        5.24429405814833        1.28318041307445     
   5.47054977695499        5.22914708312557        1.00945236625800     
   1.41232502866909        1.24742711111327        1.20812282912527     
   5.44709331894671        1.23172643396746        1.08148053231436     
   1.29361611124192        4.74908277305731        3.39967643779671     
   2.00148724045314        3.06140912506834        5.30363559868299     
   7.75941329160143        4.86004452273078        5.47654669365236     
   5.71319331563735        5.33549256226907        3.30299541715036     
   5.15820902088604        3.05428804298650        4.55030455717344     
   3.53495432696756        5.56030161967537        4.86178153386900     
   1.38714519948352        1.45661833370746        3.34514366737084     
   1.15114253525088        7.16627594844531        4.91034262465776     
   7.55721106225783        1.76614560840313        5.40554253997355     
   5.99232570540783       0.724743852674366        3.23066363388899     
   5.83614096109365        7.14239324442015        5.68535593208003     
   3.86003814205239       0.656681555589498        4.84718774733889     
   1.95313389682324        5.45198086800925        7.04476686820398     
   1.13685767468587        3.28512232996341       0.760125405727867     
   7.73208854456471        5.69560371349312       0.901438810015998     
   5.26226340763866        5.00427763745164        7.10716331057773     
   5.98039426713300        3.08324722615470        1.13817643203298     
   3.21361267554426        4.87664760824749        1.29009115790065     
   1.23269998419964       0.907069038473891        7.07424707979181     
   1.80663199091122        7.22819138666123        1.82053819855335     
   7.62000236037974       0.889817374068097       0.655747223501816     
   5.27351139084977        1.47856746644362        6.92413493537682     
   5.19827656864946        7.23941038337247        1.10371196534784     
   3.21535291095510        1.52750805988092        1.35244575836782     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.813915998682     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.557736376986273       1.184385835948842E-002  0.167948490603809     
 -0.234117873064887       0.866652716932221      -0.276635407106747     
  9.879493312392243E-002  0.154284767879973       0.346290564796179     
   1.63887502679358       0.705246515345608      -0.358732585223608     
 -4.320840187176138E-002   1.05150097407065       -2.80242359022731     
  0.791562802049497      -0.180249460732590      -0.166951137432599     
 -0.544721783167041      -0.996474310246598      -0.438021584400230     
 -0.773841250836694       -1.46696810431155        1.72646005154224     
  0.145604236178361       -1.45634558982020       2.438479546995955E-002
 -0.581431836006731       0.744746770675744      -0.523115987279162     
   1.94732281280576      -0.316784640022992       0.132566206126111     
  0.527897989418756      -0.966653763160101      -0.267379027475311     
  0.196036804885207       0.368368932698737      -0.178381571860133     
 -0.143845982582636       0.105428262032871        1.03907317753579     
  -1.08643132155226      -0.720706043703326      -0.469159274672107     
 -2.277338929334210E-002  -1.33286429392695       0.323111503068669     
 -0.952374958063809       8.572697944436980E-002 -0.765281453173270     
  4.833949995039798E-002 -3.168083659760863E-002   1.07659494263207     
  -1.43252186159792      -0.437560806736027      -9.164387201779438E-002
   1.19724392638874      -1.735150872160852E-002 -0.183560782107181     
   1.38988122469150      -0.328827704211128       0.697490641539214     
  3.453573244640037E-003  -1.07290052609085        1.41724240960928     
  -1.34686927734750       0.562744093753039      -0.721239311019094     
 -0.397502310901212        1.06188484065915       0.241078393513153     
  -3.11793842843933      -5.489972666036296E-002  -1.24804466438472     
 -0.161227056410041        1.12623641948566      -0.303901521263500     
   1.03752957865252       0.946696095654110      -0.300389807127275     
  -1.07444466113175        1.19871880669258      -0.258405063559241     
 -0.345881342799347       0.771728016053633       0.235881839564878     
 -0.582187845580835      -0.194991441425286       0.219696950928866     
 -0.569845281938635      -0.352516414434435       5.226822391722244E-002
 -0.166264868306440      -0.946468218334913      -0.841095609976105     
 -0.634826101601077        1.01137540694180        1.49446022788471     
   1.99863712497905      -0.607125311275367       0.720249155339514     
   2.23501813566226       0.123185911901963      -0.152800963776196     
 -0.927543412932196      -0.699469342645057      -0.650114427159368     
 -0.317198332974222       4.482243975164876E-002   1.32828380188133     
 -0.514659672393103       0.345409686691402       0.916131799062696     
 -0.112507196412354       0.249572629166368      -0.609251365519211     
   2.29049351646815       0.661373421947847      -0.559315368928190     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.05904839249618      -0.401989828209132        28.8096669463329     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.88193286239919       -1.69271729992744       -14.6158549935054     
**************************************************
     Configuration num.    669
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.240535605178344E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13048730782536       1.069641546778674E-002 -0.138669924008705     
  4.969826485357035E-002   7.95274921587540       9.005708221284497E-002
 -4.193950825696494E-002 -4.567934791400496E-002   8.07249569691117     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34461393035045        3.27787198709726        3.26876263272197     
   3.18554473697785        3.05200456020116        3.30067580109796     
   7.72259669799794        7.13986272232526        2.84273871724686     
   7.16324240985538        3.07647788941643        7.30344933429322     
   3.72747030942259        7.00519793173663        3.27060584351788     
   3.00677123409363        3.33874584257785        7.42751020307567     
   7.85291828673465        7.20080738239951        7.09655893516843     
   3.81773257515876        7.37031233532896        6.85556033017247     
   1.52129464068093        5.28559676561616        5.21971786136360     
   5.62263417728939        5.10141398418155        5.23485122789096     
   1.22801579416094        1.21708610592282        5.15659495247495     
   5.60983200639764        1.24757316885232        5.05682437563061     
   1.43256152711430        5.25576076219397        1.29623447865600     
   5.47442887430242        5.24892229389059       0.997115862418726     
   1.40295471660168        1.28208836745432        1.20375396745697     
   5.44619565407523        1.23371637267850        1.06528842853138     
   1.30404456197720        4.76383262251099        3.40612092132535     
   1.99973119422065        3.02438406444162        5.27179685351704     
   7.77832233693779        4.90768502180708        5.47815771282298     
   5.74006509514786        5.32837202613017        3.28855734610692     
   5.16353941092050        3.08025132969692        4.60311442338892     
   3.48428485726523        5.58088404054696        4.90578910431813     
   1.40262815515319        1.41123500851658        3.36888066906374     
   1.19224502701783        7.16625856937534        4.91584571166967     
   7.52457451378687        1.77898196397322        5.44181995400799     
   5.98735510594436       0.711495165661544        3.23158150523856     
   5.86481223849242        7.19891756467192        5.65568450891555     
   3.84790522800129       0.647383044552790        4.83440957229038     
   1.95547548523710        5.50893931334096        7.09332870530557     
   1.14073239094651        3.26862761335610       0.715682303518698     
   7.73734231842423        5.70488442140809       0.891938342743537     
   5.25387042667452        5.01638730791617        7.13338502704329     
   6.00065469000118        3.06387489715683        1.16907372247639     
   3.22667477800819        4.87631164644662        1.36733751108688     
   1.28837493761959       0.943539799920515        7.08395940635808     
   1.80885279385256        7.19479745663374        1.83474847773700     
   7.58482008966297       0.901206540668822       0.639445861785890     
   5.24219127030922        1.47760621782911        6.94121872659395     
   5.19176404071336        7.24922011176277        1.12872423119682     
   3.27748578350191        1.55683721580873        1.35524304119292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.057474082474     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.383306373922681       0.160477343029565       0.260290974024805     
  0.126725542182253       0.812206201977526      -0.276969798025296     
  0.176534157807276      -4.536363749171206E-002  0.617308939070743     
   1.25232644690076       0.654258488375313      -0.350394028544344     
 -0.114021093677949       0.794916231591296       -2.41579023128190     
  0.904493824164163      -6.314841823868221E-002 -0.464325851386110     
 -6.252330893143578E-002 -0.709957799504064      -0.800185058764638     
 -0.814842555909442       -1.21746506536143        1.41957014936709     
  0.288378339224789       -1.14089124985670       0.489430781150977     
 -0.510642542077676       0.808670531753513      -0.453927931862870     
   1.67450803555954      -0.665169070345766        1.23974525929367     
  0.139982110130473       -1.19563611378742       0.232708185684714     
  0.512262503768385       0.319339966563809      -0.297170065020040     
 -0.137655987392874      -5.581629082634021E-002   1.41758877443694     
 -0.284348615000496       -1.08238450548322      -0.450749979017189     
 -0.128065046983410       -1.30680635958723       0.379531886566625     
  -1.11487606267499      -0.158327483495631      -0.800706437960931     
 -1.832613588316775E-002  0.344618624608177        1.40995706774194     
  -1.39146058825781      -0.562400742127384       2.384426806014973E-002
  0.989652610409709      -5.209938299887014E-003  0.194645040109352     
   1.25592726790888      -0.223452855265177       0.416203350478861     
  0.403179818174424      -0.940151741749312       0.992371236931967     
  -1.32847965029137       0.739191036988419       -1.88066591912851     
 -0.689085831745058        1.29725283837514       0.195085657282046     
  -2.47836571485725      -0.243207728216309       -1.43735573671393     
 -8.950025107610089E-002   1.36525727521864      -0.278010222965931     
  0.821916235043087       0.390492197320727      -8.697922008599514E-002
 -0.774180966462160        1.29355507546204      -0.138476312589231     
 -0.415731057886444       0.312843863845861      -7.073674307124081E-002
 -0.591381499605011       0.136014058788941       0.563551883866992     
 -0.643419402003275      -0.364077418257072       9.058485098964532E-002
 -7.020864317017839E-002 -0.841459552659657       -1.45458676379675     
 -0.535692846442566        1.20087458741720        1.30846744255890     
   1.68719305983433      -0.717271567271476       0.446698189931739     
   1.80817213722745      -0.190804850761712      -0.152071782125393     
 -0.959545866754307      -0.173414740580278      -0.737507085749453     
 -2.962747810473168E-002  7.818909009219632E-002   1.39851934885899     
 -0.390301626326147       0.404262229631749       0.736434202079335     
 -7.203931232467566E-002  0.340555489921932      -0.740681566542392     
   1.23616750851455       0.456097631258009      -0.556063832668832     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0444573719014       -5.12474291947861        25.1515561069241     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2616732230803       -2.66431705647665       -15.9356685607104     
**************************************************
     Configuration num.    670
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.240535605178344E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06578093913048       1.076998174838554E-002  0.224514747822621     
  4.979721373051880E-002   8.13502446808113       0.293708713209459     
 -4.121902599400831E-002 -4.489461863668653E-002   7.93381762900558     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.70579594364631        3.82389332729393        3.56419673944409     
   3.55172770446793        3.52718555962888        3.42388638094710     
   7.73829778224170        7.79871311613530        3.44424688565367     
   7.55006524092150        3.52086662208807        7.31691623221278     
   3.58994159305135        7.54779681278425        3.36718189632080     
   3.60632228768731        3.72682328224853        7.55710432119131     
   7.77277808206221        7.63061937601741        7.49790148055538     
   3.70658729029923        7.65981849181863        7.33740627709838     
   1.70357244386676        5.69404208825454        5.31055101882424     
   5.69043241853958        5.61718883496222        5.57967462804638     
   1.50859496039623        1.52067510086558        5.06854494921530     
   5.55655979340725        1.47747623147869        5.23258115862414     
   1.60565343233900        5.67810540587024        1.45709171084502     
   5.80669850591070        5.67712333809971        1.58228213004809     
   1.66466293525735        1.61566833312049        1.19221613061769     
   5.67207728020160        1.70300113123262        1.21461027655566     
   1.66075104688746        5.31699733630820        3.53290691755774     
   2.02254767923715        3.29517944744357        5.52024131274028     
   7.54562735511737        5.11652626439028        5.66253864024667     
   6.12685663028918        5.97524760219796        3.46171252981805     
   5.44260396900734        3.51138014249364        4.90191235888574     
   3.65828912103124        6.02453719602304        5.35963639007936     
   1.16617758328531        1.86177842965698        2.95403504671578     
   1.20712652975326        7.80859619422684        5.20253119636658     
   7.69092521860935        1.82466152645103        5.67648260193294     
   6.03743986366355        1.36697252669229        3.32859516564722     
   5.93054982507740        7.76767046444123        5.98070743651539     
   3.55848759824980        1.00236652205785        4.75782054553313     
   1.74866663262548        5.76098356577912        7.29007581865719     
   1.39825787241456        3.51213484357076       0.949485762981525     
   7.49311280721092        5.98062773541591        1.58107985230026     
   5.53679113786423        5.26009798726061        7.51752186060650     
   6.13994912153043        3.53240361570269        1.62953276056636     
   3.88935085268092        5.32030694445655        1.55832028129081     
   1.91418284644943        1.27305483385180        7.30515555357181     
   1.81954398626153        7.67042060110035        1.89357033824980     
   7.64154015170712        1.19747021776659       0.875983120477602     
   5.32990276087308        2.07367932173281        7.28549556711504     
   5.10189401279215        8.00439636869602        1.24514150929216     
   3.72733169105252        2.22244247688471        1.58374690324071     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.769611473785     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.971850141152971       -1.50966603954103      -0.677024684417163     
  0.357230009597224       5.986221816795825E-002  0.383823620719703     
 -0.123845001299710       0.841102565252231       2.512105655996155E-002
  0.613842719365109      -0.925619201843028        1.58034564802894     
  0.986807095377898       0.291721107020076      -0.141510636423930     
  -1.05001660861447      -0.373338118270084      -0.193745672799227     
  0.460632628264572       0.551651769470670      -6.718643492322998E-002
 -0.729478710235521       0.394891700756266      -0.152408841266126     
 -0.421694351065069      -0.617070154454704        2.53146978957150     
 -0.536154945932422       2.537560023190380E-002  -1.15095292757746     
   1.13496264032725       0.268814973057475       0.918447025003625     
  0.750219255895347        1.55655682681666       0.112008161041894     
  0.241360938424417      -0.835039889839403      -0.834008429923864     
  -3.71077531058102       -1.13722300282799      -0.566573562505722     
 -0.559386846110876      -2.576119573428453E-002 -0.454759375327133     
  1.072242882152826E-002 -0.215922719899152        1.45315481950299     
 -0.169687059355072       3.251293220335479E-002 -0.934041013044799     
  1.589100285953284E-003   1.17486996841819      -0.542782375726105     
   1.16458635324136        1.09342839490943      -0.301175364390865     
  -1.38645453501293       8.414970852839700E-002   1.81678680201322     
 -0.457626814022293      -0.737665599754252       0.150751308376443     
  0.872147432821855      -0.191329634224496      -0.279451895024505     
 -5.473281765746367E-002  0.218166993075967        1.52982818890904     
 -0.418498783377421       -1.54849558536726      -0.380451536472877     
 -0.274747586410490       0.282492296649113      -3.578182574125129E-002
 -6.392542960417770E-002 -0.650692203299856       -1.10449366770392     
 -0.101980923816493      -1.117362016961949E-002  6.573334758515184E-002
 -0.320165250515703       0.491758918259659       0.346905930704605     
 -0.105146367546485       0.843710690558039      -0.967642250017521     
 -0.217669039834868       0.904638969822278      -0.204856284880720     
   4.38038210310246        1.14438021916593       -1.25572975969971     
  0.299125370508480       0.528035745652337      -0.850119073916413     
  0.411365559404170      -4.634356641119094E-002 -8.514168604130076E-002
 -0.656383299539816       0.264959605096658       0.890206061168580     
  0.799425744720315       -1.18519191666119      -0.485091889885285     
  0.124089946288838       0.815743466086931      -0.203724463424483     
  -1.18428628089397      -0.119749313557894       0.397717973229366     
  9.135061008763790E-002 -0.335054469076915      -0.419248211035510     
  0.375718293240476      -0.592650339821231       0.415298083810376     
  0.433817230969958      -0.833447607680555      -0.323125313374190     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.2338707030473       -31.4099753980758       -9.92577796932046     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.805936293313390       -14.5350481093761       -17.2318776596604     
**************************************************
     Configuration num.    671
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.240535605178344E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05946224866614      -3.398706238433948E-002 -0.204790478298860     
  5.038697920668063E-002   8.15284737283900       0.201193934520156     
 -4.224245057072262E-002 -4.600930426504151E-002   8.13080588239874     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.81441715714234        5.21254170106481        3.76535271205488     
   3.66267480659804        5.00062705099196        4.06644559459997     
  1.008040834068253E-002  0.896065132729068        3.69222553921936     
   7.62090740764823        5.06275204309613        7.85996229655834     
   4.17357049933015        1.13209685820057        3.48719261996708     
   3.68753362372701        5.17182649771377       3.543201107455099E-002
   7.97859771968632        1.06834393617385        7.61059647376528     
   3.97631923996193        1.18122857078728        7.45333971353889     
   1.84769455803235        7.21155816329021        5.95053137784517     
   5.93373087131889        7.29209389580614        5.92152080275356     
   1.73809244743241        2.97299864350121        5.83579023847574     
   5.94451814163645        3.17255349822943        5.66064026755428     
   1.74756868677398        7.00797915208138        1.86605940229378     
   5.84980439383837        7.21838182116920        1.62201001380394     
   1.86517378995499        3.04910118699828        1.88300395401499     
   5.88763111853755        3.11948891204962        1.68317465487530     
   1.66513713530178        6.76204595963222        4.04769438339050     
   2.47627103221997        5.24935511626639        6.39333324245386     
   7.90965566246658        6.75682511526574        6.04376569071813     
   6.11970747727766        7.60882634259733        3.88079267941479     
   5.69323462854980        5.17139603245179        5.25538649331997     
   3.98110025256600        7.77418629035847        5.64901335651739     
   1.61231699506224        3.56823389418753        3.94408410818867     
   1.34093196185223       0.747230417439195        5.47122233254451     
   7.85993695735750        3.43894837988072        5.85139787911472     
   5.98278456854117        2.75053245594309        3.77370784928024     
   6.30211182603890        1.08077650497584        5.93044287439571     
   3.84027011996555        2.68192705688745        5.64217098534545     
   2.13711531784452        7.68449207674562        8.07778922936630     
   1.55470412207957        4.97385673825546        1.38376381114315     
   7.80319767816150        7.31573494979514        1.53729079490900     
   5.48583156881588        6.90404358141259        7.80140526962467     
   6.35279884902612        5.27490035869319        2.06932521881548     
   3.56912969119876        6.78539445052552        2.12854293243036     
   1.79638855305204        2.36949869036450        7.80955302910409     
   1.83450137560317        1.07895665912236        2.26359879166377     
   8.00701849603167        3.03448093703158        1.33988019751621     
   5.66534513116414        3.58783100972188        7.75425415433159     
   5.47672854602028       0.977209893436058        1.37859656034945     
   3.89550164895931        3.28415429142733        1.88420282470503     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.842144901937     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.384822690676993      -0.239344099158306        1.20687005630411     
  0.279647018805273       0.972294568609053       7.312176148917154E-002
  -1.56897120156382       0.356111611184271      -0.275703035630528     
 -4.706621467335457E-002  5.162330873956808E-002 -0.127651121718390     
 -0.359972807007780       -1.16485255861240       0.902926875180538     
   1.11220112493819       0.443446732287725       0.603022013801823     
  0.398375894694566      -0.593999894118592       0.181124889025664     
 -0.470946785552899      -0.995532638196931       0.129681130617537     
   1.26126881216962       -2.20604200767203        1.58382008231488     
 -0.696651611959797      -0.969116785138546       -1.55603208177663     
  0.244763029895363       0.381793805380836       0.449558632512670     
 -0.570361659981280      -0.385539166860569       0.645243367381282     
  0.718172837421692        1.39246890362907      -0.216757414963229     
 -0.244158725994933      -0.659001542295591        1.63719898502292     
 -0.585468356780061      -0.159339946181624      -0.653241044380025     
  0.653410567659460       0.626703997604280       0.116259912786821     
 -0.639538949196436      -0.618865142871096       -1.72068506476617     
  -1.03014030650768       0.392614230145622       -1.66069757886377     
 -0.908481417159296      -0.343733579048800       0.503383132046120     
  0.175083809893262       6.039737231476715E-002 -0.325960232653705     
 -0.295273898674146      -0.879279748034704       4.232938164919998E-002
  0.327328189184533      -3.020790514763859E-002  0.131511843868420     
  0.396887831319566      -0.186791993066669       0.305786193581858     
  3.816407016184500E-002   2.69013633522500       0.463604372389087     
  0.694352715183763       0.186161351376767       0.341805005683179     
  0.282064071025533      -1.313624074128093E-002  -2.05044420587252     
 -4.726908146569725E-002   1.55950280920217        1.08876640574414     
 -0.274824285890993       0.566563824082443      -0.596504794856068     
 -0.632033636049360      -0.928829779498181       0.662190272118040     
  0.556633075849226        2.01992771009407       7.330610992854858E-002
   2.54424033390582       0.566041657304609      -0.360601875830483     
  0.120373557719236      -0.423784285123519       0.231627756347861     
  -1.67790310516478      -0.498091760418068       -1.47534511229403     
  0.816562284984188      -0.556540905443893       4.724090655784604E-002
   1.16118206830522        1.07974317206305      -0.958255091941232     
  0.660791120129156      -0.536984842260403      -1.349692302946369E-002
  -2.49528992053749       -1.09162107529218       0.221194805299989     
 -2.588291031782628E-002 -0.637395174077120       0.653888553433253     
  0.233992163659932       0.553114368734267      -0.575832514508932     
  0.286240455274732       0.214146792270573       0.283869765041746     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -66.1795490050574       -59.3148833471371       -65.7472306982700     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.8571334171720       -2.83701016130948        14.7933503264456     
**************************************************
     Configuration num.    672
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.323835000803604E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05205302225446      -2.873754983344920E-002 -0.196234232055085     
  5.036522386310639E-002   8.14969256302147       0.201553647424811     
 -4.224880198808375E-002 -4.601622205248663E-002   8.13202840005537     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78631392160739        5.20806351796485        3.76162660204492     
   3.65677158848722        5.00833840959549        4.07272389063806     
  1.436520021002317E-002  0.883896328113928        3.70188539444357     
   7.61580228434803        5.05788946263260        7.86287246223732     
   4.16084059439182        1.13118666706124        3.49026072385016     
   3.62595246205115        5.13340285210704        8.16267528330734     
   7.96187676856910        1.08120867004076        7.63800168090819     
   4.00167856747829        1.17777787809515        7.47085773868989     
   1.84497190602755        7.20124676963563        5.96336093979326     
   5.93707951109284        7.29987638689392        5.89715788817690     
   1.75574639496547        2.95159054514585        5.83127215701219     
   5.94218101640376        3.20688262459610        5.68883743177331     
   1.77356285286795        7.02588181123331        1.85452144967227     
   5.87748966942856        7.23776240868751        1.62730671830135     
   1.85566509051538        3.05801803254280        1.87832481060543     
   5.89292566747406        3.11988437784178        1.71382193132086     
   1.64056368082800        6.75508529296575        3.97975027829288     
   2.51319429249103        5.26497422772313        6.38081035794862     
   7.91412989368305        6.73409478832414        6.15384195797480     
   6.14503960461158        7.60897494824228        3.90724432498908     
   5.70332693259080        5.20118730234680        5.30775108865681     
   3.96384504134805        7.77654659003579        5.68036677408341     
   1.63661213357507        3.54419865679160        3.94408169484677     
   1.32658118459422       0.831497301409926        5.46337137150039     
   7.85652975267673        3.49758627516677        5.85486008795088     
   5.92247834366270        2.73587069092208        3.78617971483552     
   6.30470664698605        1.07822083146153        5.97152808117278     
   3.86242357765505        2.70719502872567        5.60044252436339     
   2.14248884842872        7.67157010834724        8.09856268209196     
   1.58334654026877        5.00811082816335        1.41307635257852     
   7.80687464214467        7.31980595558922        1.54683124858730     
   5.44569777452812        6.88105118482287        7.79702008165942     
   6.33530862434221        5.24990113913071        2.04575336771373     
   3.54953914163692        6.83302863234904        2.13872799425292     
   1.80689370003268        2.35921769499708        7.77795584567291     
   1.82098867920892        1.07986508476957        2.28877523918467     
   7.99238306907053        3.01157980495639        1.33563212892115     
   5.59930742093507        3.58802825692208        7.75742023895397     
   5.42454484692197       0.990221148545220        1.37645097392105     
   3.83291464150821        3.29204098652091        1.91025415436733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.099407520662     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.037491108098692E-002 -0.169545533455671       0.978613174737120     
  3.631032122503150E-002  0.812666689968583      -0.105119726707834     
  -1.32040413978454       0.466351830203177      -0.578276525386323     
 -1.303923647708346E-002  0.168671907239926       0.132631400190741     
 -0.838757002069798       -1.04312042130611       0.876350078197921     
   1.29983992606923       0.511154261879396        1.11061529885769     
  0.808623552171647      -0.812889902323556       0.251383706546858     
 -0.784834405814018      -0.920830595475837      -5.569343108555774E-002
  0.991729451241178      -0.893727459052737        1.05261693444201     
 -0.849406838302674       -1.11075915535985      -0.803479911778884     
  0.119591031370976       0.378414287848334       0.245212121114382     
 -0.652541626391686      -0.605722403035033       0.467011404775262     
  7.591519729815935E-003   1.35582976905047       0.201978816168717     
 -0.668971253604498      -0.949988420718179        1.20761657880719     
 -0.687775852451219      -0.190139944926284      -0.513768696259639     
  0.116940530273557       0.638720213096615      -7.148158580883944E-002
 -0.689269759391576      -0.396791021735672      -0.768793696381789     
  -1.37059004319401       0.440459077502598       -1.99760622151377     
 -0.458617474543717       5.181456162983643E-002 -2.457674503240621E-002
  0.111334481439207      -0.107378578763559       1.228293148566108E-002
 -0.318490628549778      -0.753639706445007      -0.204832667565135     
  0.132529872418227       5.317699894807531E-002 -0.196383364214988     
  0.170063979857843       2.163779882189461E-002  0.341800619294276     
  0.460798677518056       0.891067279077523       0.861450298183255     
  0.366008195731973       1.808378359897629E-002  0.305610976486621     
  0.667015114670927       0.274503803204317       -2.22732753992314     
 -0.168665122649551        1.32835529911762       0.936062989996949     
 -0.166731774969241       0.532517091140209      -0.271408144225168     
 -0.562359680551781      -0.797502280850860       0.283722873551547     
  0.266038679762359        1.01777537672062      -1.545578162291809E-002
   2.38095178345866       0.607098986956604      -0.403403864353674     
  0.364324623191378      -0.108777527292181      -6.011900455709305E-002
  -1.48511595634512      -0.461502990908267       -1.15246866006489     
   1.35722843402668      -0.573324929572059       0.111282464964698     
   1.10133435567399        1.15389316483882      -0.680557244616230     
  0.819831186049086       1.735855994073796E-002 -0.296650405742725     
  -2.30269783918063      -0.913808235848257       0.221717054669951     
  0.296584044692346      -0.734462609163630       0.933559004927208     
  0.602264628763510       0.631131759243792      -0.391629318705635     
  0.780167231644449       0.216018982925352       0.290289054278841     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.4348157805538       -52.7727304710953       -50.2991885471675     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.2673784063405      -0.316698839418042        19.2464100353901     
**************************************************
     Configuration num.    673
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.323835000803604E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00990044660530      -1.900845531573952E-002  0.356998525934057     
  5.124586055948815E-002   8.13984976735523       1.884388442288532E-002
 -4.049039614911099E-002 -4.410101523778039E-002   7.79357131874116     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.210671047487506        6.19145767238733        5.04898458465516     
   4.30998787534478        6.12121474647352        4.95574202720296     
  8.197139671173944E-003   1.74580744671648        4.44477698394867     
  0.129527124499598        5.96336460665450       0.764757684820393     
   3.61962094111528        1.94512826848537        4.76530215534707     
   4.34077116583294        6.09203882570096        1.27353839038238     
   7.81484567886151        1.86672417693837        1.31070879409615     
   3.94650678849626        1.86087710245416       0.904285322897810     
   1.97721188475961        7.94877263649697        6.84472899451211     
   6.12318709762847        8.04385648917648        6.94026501745982     
   2.05420290225306        3.84616079034754        6.77388506278535     
   6.04166598012929        3.94339405114644        6.86148934982963     
   2.06869627471138        7.95724197707647        2.81352192978287     
   6.02939822030948        8.10188479868784        2.91083608925691     
   1.98494671729659        3.96652290153356        2.79674698219088     
   6.03930187324810        3.95803074154334        3.12336562257520     
   1.92699583195831       0.188407652683612        4.70049481078742     
   2.09894400811486        5.88847435843320        6.34162186803238     
  8.047406347528666E-002   8.04783191409805        6.96901028856295     
   6.29839189196904        7.67745748352820        5.00251796616039     
   5.85655176802481        5.77365882515970        7.37708488345247     
   3.92946787696788      -3.610561834243042E-002   6.53172235371443     
   1.74755771883148        3.29454014498518        4.87991816082414     
   1.74180567676145        1.87131669867826        7.24945921639254     
   7.86518612554295        4.21338479413781        7.23850560526055     
   6.37143310682113        4.58633710939992        4.97208290301781     
   6.57147313484535        2.22727091308835        6.42509940368388     
   4.13932655414397        3.71029697111553        6.47466335608606     
   2.41189044402400        7.68793175071983       0.901811182482571     
   1.56610026679700        5.71234387679623        3.10540753476689     
   7.94559454153862       7.734342596027918E-002   2.92071254261926     
   5.71694066454692       0.243799737631884       0.988328259121697     
   6.25383839756334        6.03994010691219        2.43347670302460     
   4.02592272607460        7.90033514269006        3.25374317585739     
   2.59259652268983        4.35854477055078       0.857846722835243     
   2.24925301806706        2.10339157989764        2.51222758807748     
   7.90162971604063        3.71748975020215        2.73542370507140     
   5.86195862271179        3.34578566089276       0.795448564061449     
   5.73462903856700        2.00588645069432        3.56394815510307     
   4.17817795028633        4.34639290280531        3.29906161228900     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.550350642123     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.974040390788491       -1.86745290272936       -1.67726863385340     
 -1.310411702596143E-002 -0.833729013308461        1.07893651219715     
  -1.18821063011704        1.17895777001982        1.02907500593596     
  0.174664410378879      -0.861592852273365       0.921051795711887     
   2.16118261075911      -0.120807391967497       0.402632118974716     
  -1.55331914873937       -1.16325989414645       -1.34282466925959     
  0.438018210880088        1.18700833173226       -2.48335157354400     
 -0.484732832075455        1.10999846656434      -0.969642525173305     
   1.87555590173863        1.18003948951360      -0.872225744072262     
  -1.30027197631337       0.424829447227257      -0.900640940437626     
 -0.245937277190234       0.266720008334666       0.374616451256707     
  0.376731504812169      -0.497901144404200      -0.832147450247411     
  4.957072277705353E-002 -0.196458749501240      -0.118663360502516     
 -0.231494090584724      -0.249223147634570        2.32966872348962     
  0.258721195188654      -0.174918404102964      -0.130065609512163     
 -0.209795282983312       0.253192408205817      -3.182523054829454E-002
  -1.47996520772082      -0.444598099145144      -0.304980137463902     
  0.185232644412404       0.113554094628953       0.196934844623909     
 -0.190921695990497       -1.43891297723548      -0.112322772184619     
  0.323084590937199      -0.195502087133840       0.779589165552541     
 -7.090738200991324E-002   1.38664872375617      -0.433664958829761     
  9.135619948183267E-002  0.494833555066316       0.257801597971898     
 -9.916029108527501E-002  0.996891562602956      -0.407601093168614     
  0.932395757665348       0.588959404095510      -8.025771105721848E-002
   1.76343371970970        1.08173317134495       0.574512121180473     
 -3.827017779681022E-002  0.348741863896632       0.218609399191069     
 -0.714764936142264       -1.78672968366603       0.211971896791746     
 -0.100216221228429      -0.473079670629807      -0.344580230671468     
 -0.241735393619398      -0.291239616522624        2.29367261674991     
  0.105248816718746        1.91904627247761       0.141090177354426     
   1.80421787400231       6.292356834808180E-002 -0.360192955843955     
  7.796112936349942E-002  0.527145567761248      -0.627036888161957     
  0.227679915656514      -0.898440096433644        1.02501697337003     
 -0.381253733955235      -0.513503377791242      -0.958172853788920     
 -0.862603330902272      -0.260423612484305       0.210860351618637     
 -7.771350721360076E-002 -0.742602993676766       0.287100436255341     
  0.475407487811164      -0.560892501923851       6.761769488088705E-002
 -0.835859946580604      -0.133172694708361        2.11779915507250     
  0.559191027536760       0.499868924674829       -1.20919274037268     
 -0.546297191113399       6.519565363937674E-002 -0.333472490549540     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.709995827993971       -9.24441062395805        31.3300922699331     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.66527072641703        10.9015527459846       -12.7798320821100     
**************************************************
     Configuration num.    674
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.323835000803604E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00308776051670      -1.750214540627808E-002  0.367807197667561     
  5.119150255344887E-002   8.13456604505869       2.291978548095706E-002
 -4.045362742379546E-002 -4.406096776307727E-002   7.78649409277403     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.203435199473193        6.19017917908469        5.05301497035822     
   4.31917128506282        6.11143097035706        4.96964586852012     
 -1.735449868472337E-003   1.75529070547180        4.43303405135485     
  0.132815028567848        5.95737540340185       0.750692284055230     
   3.61418280885096        1.94593796081879        4.76705486047952     
   4.33474073090948        6.08197532503347        1.27653350170187     
   7.80498944532097        1.86053928143384        1.33470382029993     
   3.95024217669305        1.84612117305949       0.915701669903966     
   1.98613663632549        7.93457241924016        6.83098881465714     
   6.13950841649071        8.07596893162670        6.92665945802070     
   2.03887740633996        3.82710042840573        6.77254930295437     
   6.04131814664860        3.96430931516006        6.84655860846334     
   2.05768668444675        7.94394442845374        2.82073078449909     
   6.02149114821503        8.10259772361276        2.92836713998552     
   2.00669394158874        3.95945968963728        2.80381566457009     
   6.02372201153473        3.96003300395992        3.13325104853386     
   1.97895221368441       0.251319684560466        4.68406088951429     
   2.13202298808505        5.88651099071395        6.32533489844659     
  0.135222437946758        8.04061031538301        6.97527422260330     
   6.26821118435256        7.65616385037083        5.00520800011389     
   5.85833578989684        5.77674696074756        7.42040957936633     
   3.92185389423731      -2.140641480479170E-002   6.51052269238718     
   1.75587300294837        3.35179123201583        4.84532011142058     
   1.73161962227514        1.92950578394791        7.28540749702163     
   7.82031030957114        4.18532087601434        7.24796876889697     
   6.34555103901074        4.60216155895084        4.90463067727389     
   6.54513255653392        2.22126845860482        6.48043554712774     
   4.19807817823516        3.76034837245173        6.49683648509322     
   2.42542539089802        7.65497488857085       0.930739254638199     
   1.54611462739884        5.70042873351556        3.08208861600880     
   7.98753732431501       8.498812426260506E-002   2.93950860107158     
   5.71250016343277       0.260279856359995       0.970683239805056     
   6.28414825486833        6.03253737078244        2.45086483555890     
   3.98374826327207        7.88276064297095        3.17161349895805     
   2.56522625994367        4.34830109007028       0.853753281815706     
   2.27986754446604        2.13721199493175        2.53263749799041     
   7.87125387766262        3.68781469868204        2.72377773425746     
   5.81538808619070        3.29790781842742       0.771122130288170     
   5.78237840731695        2.02867668922596        3.52019754326702     
   4.14705858450195        4.32344879890905        3.33949457240956     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.760046489573     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.779527737202882       -1.97587982533610       -1.90255804140671     
 -0.236129441201147      -0.638419442112719        1.06455229165886     
  -1.01289393908400        1.34646945600479        1.23432027565149     
  0.246977863072775      -0.859213399500417        1.09131525977530     
   2.29934060681337       0.183282153764735       0.335684674531375     
  -1.47811012731614       -1.04848035202827       -1.21748346774616     
  0.300930833153348        1.06335407384749       -2.77413500521180     
 -0.475751574557599        1.04179758055621       -1.00311968075394     
   2.49614852807303        1.30765215927232      -0.409802972123505     
  -1.31077915693638       0.454885680518067      -0.616674392481509     
 -5.740844592531039E-002  0.653238119337226       0.388704606165737     
 -8.821253608559224E-002 -0.955654596301911      -0.239383949998013     
  0.149578132601274      -0.198220808663758      -0.320467813066754     
 -0.107469499837173      -0.365231194702143        1.69256903646604     
  7.534219419662117E-002  0.281823579597537      -0.173716020140862     
 -8.055616336118562E-002  0.209653892696315      -0.885016348443748     
  -1.97655370265757      -0.691599146662321       0.215150270333737     
 -0.126154719554955       5.247693947803586E-003  0.140670414147883     
 -0.547957297979453       -1.45250187003078      -0.288618618428306     
  0.519401975442606      -6.137060659319483E-002  0.587584088246603     
  0.196102561408934        1.40684556068100      -0.816803980397689     
 -0.264286475510145       0.463999316382169       0.360154988658655     
 -0.218814366779358       0.536239347728482      -0.161028264981347     
   1.01635051673269       0.183262864567538      -0.389716891298152     
   2.50475716372564        1.40910331447035       0.469759258225181     
  0.327376971915533       0.622708320226370        1.57094220264564     
 -0.363951532815885       -2.10286503158619      -0.634308532401289     
 -0.981102132009448      -0.541059699781109      -0.751599444601817     
 -0.509413263554453      -5.991156712714612E-002   1.20370154904251     
 -2.594529918961922E-002   2.02093505091290       0.329114948852637     
   1.78726655136752       3.286503627074286E-002 -0.109522601938101     
  0.242690275309735       0.331724126574881      -0.135937421826303     
 -0.172939315060165      -0.535169834463445       0.884586444131792     
 -0.313253476151681      -0.505631419209515      -0.428526134237152     
 -0.785131881217232      -0.123466863788193       0.333382818863547     
 -9.724960693103316E-002  -1.21347555113773       0.246357704873823     
  0.617712956797193      -0.313712092836727       0.276036390686594     
 -0.584592503468194       0.326049403724402        2.23050257131433     
  0.161169802219356      -0.327971316726631      -0.847154687490260     
 -0.343432583245749       9.571960649419375E-002 -0.553176975000210     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.7605996796491        8.90725008195037        43.9994785562397     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.53780613593533        17.5104587269977       -14.9264527546893     
**************************************************
     Configuration num.    675
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.323835000803604E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99888110817661      -1.531655347198913E-002  0.376837086666116     
  5.112556182566193E-002   8.12963615436049       2.967309974254162E-002
 -4.043428207436549E-002 -4.403989734561807E-002   7.78277050953470     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.196313443351064        6.18742302824399        5.05804016540624     
   4.32746199433704        6.10005462194584        4.98884596250746     
   7.98667457776247        1.75140951906840        4.80148225216083     
  0.137041457591212        5.95093948566669       0.739651691107614     
   3.61161576611000        1.94688473782198        4.77091400539753     
   4.32651775643227        6.07215664291114        1.27901242618374     
   7.79798924214306        1.85686229267446        1.35419520038374     
   3.95288484783111        1.83327858660958       0.924977040067049     
   2.00592920747919        7.92804997890051        6.82114540675500     
   6.09973862178627      -1.717277100475313E-002   6.88184782824188     
   2.02566912669643        3.80953340097562        6.77473188006486     
   6.04156614291558        3.98151586291639        6.83496727924474     
   2.04848693826876        7.93134964801840        2.82995475967386     
   6.01278611814912        8.10085582726194        2.95760143999079     
   2.02516029893651        3.95284858157365        2.81374274513056     
   6.01034360148324        3.96432651966303        3.14209835975552     
   2.00217531745186       0.306070654193964        4.67602350800730     
   2.16451815591599        5.88376115289643        6.31702921349392     
  0.166572644073201        8.01424602070626        6.98170838235237     
   6.24959083969168        7.63575805251585        5.01768047627368     
   5.86404919396505        5.79919496019541        7.45383246006765     
   3.91861967139549      -3.015391949441583E-003   6.49957250665267     
   1.76096648918280        3.42048957141398        4.81554305608843     
   1.73888121759277        1.99335299142091        7.33258636799752     
   7.80893059491428        4.17714253467478        7.26710897301364     
   6.32675720463430        4.62363380469411        4.86958743229576     
   6.51413116658122        2.19422971592668        6.52311608997736     
   4.25299005249957        3.80126723541202        6.51576656822065     
   2.43303723735151        7.62151259906269       0.974630862218039     
   1.53268610779079        5.72067657094794        3.06519250956007     
  4.187727339841295E-002  0.109263993527188        2.58157879534998     
   5.70656382220017       0.276900287477870       0.953647816780772     
   6.31484760473416        6.01657183711799        2.48825763074466     
   3.95421190062334        7.85923199204095        3.08962725128040     
   2.52351337669152        4.33519836066059       0.856725287331431     
   2.30608428907712        2.14870791282772        2.55780149103816     
   7.85043889899053        3.65348178818439        2.71498502537898     
   5.76155027311584        3.25883906550470       0.770940827762817     
   5.83163365896657        2.04310241078035        3.46649822793711     
   4.11991157321238        4.30266117761122        3.37604646711014     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.654202665006     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.419248698072976       -2.00400422397646       -2.06068563067371     
 -0.516434561253913      -0.562916115602087       0.864405617545196     
 -0.688563363779274        1.42103745790389        1.16855538988189     
  0.370452004084227      -0.767360184890653        1.39180162916889     
   2.29264876431454       0.467239845237077       0.149093159203748     
  -1.39392872825555      -0.972936166599277      -0.952751722584442     
  0.150954903547593       0.909911147192100       -2.83037725893900     
 -0.618874097837896       0.888471725905055      -0.897888545553803     
   2.58618030158807        1.17038848645005       9.810163584452792E-003
  -1.39262127417867       0.417393477368635      -0.120383500757532     
  4.418196228873781E-002   1.27227575459988       0.400295513642762     
  8.208012772472927E-003  -1.28193620208634       0.538129823608166     
  0.275054682459314      -0.245016945372233      -0.347367119265350     
  0.142514364270313      -0.440863277618408        1.16219086281564     
 -0.186878079851384       0.957871706645531      -0.226777941018621     
  1.705505648886790E-002  0.167843987436540       -1.35614730345171     
  -2.15901715531092      -0.839827594930903       0.569559329502448     
 -0.322463372326694       1.812168534593520E-002  0.116435202660056     
 -0.821471784948137       -1.25635962033296      -0.442067651913989     
  0.676217128049862       0.144550463940552       0.700537235481585     
  0.423917441549809        1.10930667595961       -1.18341519471227     
 -0.223276427740575       0.462436636377559       0.346124498945545     
 -0.301068676315668      -1.124086535707730E-002  0.154432307639574     
  0.922491985392167      -0.502549731285159      -0.714555781901181     
   2.57115361641683        1.33865959865899       0.255209789618347     
  0.595867732466665       0.463567053363655        2.18238526869846     
 -0.126476562176669       -1.95032821522914       -1.10731848353464     
  -1.88091581173529      -0.531847445066709       -1.09286295964343     
 -0.696718250535948       0.103428168832898       2.766012194817190E-002
 -4.415814151512793E-002   1.49416639261063       0.439839620095470     
   1.19009713724985       0.117881590691558       4.767863865065253E-002
  0.498112806997003       5.664846011210926E-002 -0.187595559930606     
 -0.576647756929860      -0.414472516246186       0.658518347437452     
 -5.299209535462890E-002 -0.431782857951301       0.207649759433140     
 -0.581125006078969       8.280381796400982E-002  0.382588900082801     
 -0.102292390004957       -1.32408206913255       0.268271287331167     
  0.636079590593421       2.448066690620894E-002  0.531883534766507     
 -0.116262267860692       0.943672640643164        2.04376306883756     
 -0.178953436068727      -0.627093963312110      -0.409133054309020     
 -9.682440843202744E-003  0.125655280140519      -0.668964946666601     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.4452106802052        10.6988402656735        47.0673559908915     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.89569372261523        18.6278944928112       -13.9858149718553     
**************************************************
     Configuration num.    676
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.323835000803604E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07496162687017       0.230238552855592       0.142088210264306     
  5.108378546796534E-002   8.16382140538913       7.956082105319856E-002
 -4.101278699903274E-002 -4.466998884606690E-002   7.89412084969548     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.435742135962318        6.04421550131982        4.53562082901288     
   4.48970266028375        6.12465860511466        4.92492047403864     
  0.217604293198677        1.91792319826572        4.38348058675137     
  0.739623138443920        5.99852619180913       0.694334153343587     
   4.08433088684121        2.01598177657544        4.51355472189822     
   4.38158473819100        6.12336849251898       0.930056157145748     
   8.08080534224775        1.82721320115241       0.607245466539805     
   4.11001875285625        2.00204077291920       0.350690635119304     
   2.18662564414913        8.06443042852017        6.57373945911863     
   6.23133047985055        8.18177070766189        6.59747084071339     
   2.31721844182527        3.85699663020606        6.58494341433914     
   6.44411575690682        4.09536378625781        6.67418742349749     
   2.30735726874393        8.15234719122876        2.66340486566778     
   6.39024383963681        8.22772452018203        2.53163608446781     
   2.25871330023812        3.79066905266849        2.58575842981207     
   6.51278755376684        4.10298889136025        2.59084047024016     
   1.89633441969555       0.121113870888503        4.43957852581971     
   2.28920686553855        6.15406496836253        6.25146593710462     
  0.282220848088008        7.78590747188136        6.86358113503494     
   6.39439319709873        7.88269185713461        4.79276918097787     
   5.79459439442249        6.17451877608564        7.01427238118081     
   4.07386981398692       0.213299386840917        6.18870951075829     
   2.02656810832499        3.37484171406108        4.39673972800626     
   1.92648327390681        1.75590473555003        6.98878026592160     
  0.597372298291395        4.07231074872657        6.85610876460087     
   6.86961544714343        4.38973710855566        4.63236998191326     
   6.57944479141253        1.86878145032858        6.28917820174724     
   4.10837990108220        3.51566102851918        6.37163047599477     
   2.51110723404770        7.57325368665621       0.691429312465376     
   1.63240339094274        5.60484236420630        2.85257261907465     
  0.353107740937228        8.13162422111070        2.27664372634625     
   6.00227356757535       0.434528733239476       0.453073243284446     
   6.44387145343640        6.11806727822255        2.20775580071821     
   4.08476199751121        7.62672697060722        2.94870960464604     
   2.88831366062227        4.18871616778751       0.770949673420885     
   2.68148332592925        1.92846288903418        2.27461132335079     
  0.397587328900683        3.37395622143691        2.39301109357540     
   6.16471572311482        3.54613596944739       0.661602768057669     
   6.12951263346287        1.80166691185806        2.95816697104653     
   4.42640479841780        4.13679545919338        3.20698046626898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.566275711491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.54536871483887       0.327201580548380        2.06556880948654     
  8.439604356670462E-002  0.139265757602247      -0.865147895004113     
  -1.48144168399888      -0.619061726420814       0.348797717511346     
  -1.33645745393848      -0.242866575552329       -1.00389484671819     
   1.26629833063770      -0.645909638571662      -0.928993791299048     
  0.835755189984367      -0.432969773095120       0.501984415682860     
 -0.173888893241569        1.29510629909353      -0.643166886806768     
   1.09211998782177      -0.116261474679451       0.621860557836412     
  0.347513648162906      -0.232217095795916      -0.155125645089004     
  0.300614549869264      -0.474100875521253       0.464038293503344     
  8.527258089198306E-002  0.182016018176098      -0.226970428780046     
  5.569037608118461E-002 -0.364863633747760      -0.264917436547797     
 -0.238926421360188       -1.19855221137022      -0.828956236137475     
 -0.954088199693616       -2.09280842422757        1.19928076923537     
   1.14251216528644      -0.150785732648461      -0.125115565849945     
  -1.24993624760771      -0.523876411170769       0.744301261381546     
 -0.449213387706732       0.437042643563240      -0.293969757481529     
  0.987759038631069       -1.49409210745638      -0.438915128515167     
  0.297155630414485      -0.559323681207101       0.281583184138249     
  0.552392892720696       -1.40757618643034       -1.60741128602851     
  0.302552496835152      -0.559062783965660       -1.03241449140127     
 -0.591529978351122       9.772739951935798E-002  0.236992012569747     
  0.286579895152648       0.448931917085776        1.61960405486961     
  0.314972300997565       0.612034557725980      -0.438495715398822     
  -3.27635584610563       0.731672268478723       0.460036557683826     
 -0.292501890430880       0.259812685165709       0.256605274877541     
  0.306904032813623        1.65150959777822      -0.375775501529784     
   1.51390247106949       0.415005115222258      -0.574640113612576     
  0.331889421353461       0.322385562092136        1.30409855800821     
   1.75434290983059       4.628259938530794E-002  -1.22912182552633     
  0.165588373090464      -8.125135591043772E-002  0.295042999708335     
 -0.412005289878337      -0.139599656273594        1.69179533326981     
  0.799196520847378        1.15357665838480       9.780234482674230E-002
  0.844840221857351      -0.179757625135986       0.129530184477506     
 -0.881303491846032       0.603960893313391      -0.167644783207139     
  0.276894762679031       0.902562303851157      -1.807525915064595E-002
 -0.853821659625290      -0.387934728008765       -1.19381990738304     
  7.507812047764992E-002  0.392877900347996       0.548702101233246     
  0.161610977959531        1.26244073719377      -2.208324967191922E-002
 -0.456954656255834       0.646389917871690      -0.425367993019849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.9853086845569       -16.1077171427769        14.1058111040534     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.3069453697486       -10.8103367170965       -2.89707324572450     
**************************************************
     Configuration num.    677
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.435028821077521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06902638529920       0.229489658476891       0.148487276843891     
  5.109581838291966E-002   8.16015754612725       7.274969174267353E-002
 -4.094644641162982E-002 -4.459773252025358E-002   7.88135164641545     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.438315578610467        6.04962609159495        4.52559222645884     
   4.49644401650013        6.11824070572136        4.91246640175413     
  0.214387718334470        1.90521098814915        4.38401438434349     
  0.738678389424664        5.99523541067698       0.681389918832883     
   4.08641094164564        2.00365871742899        4.51316649553358     
   4.39280293932533        6.11850239326412       0.924616283735941     
   8.07175744390002        1.82088545160817       0.593485843493694     
   4.10713567693282        2.00413521611859       0.348053719778495     
   2.18784077909937        8.06107968807179        6.54010129269355     
   6.24119685287802        8.14825762576671        6.56414039478561     
   2.31150752193004        3.84581717908124        6.54372678885643     
   6.42971200849489        4.14329531704090        6.65743707780069     
   2.31933359306487        8.17604456806577        2.62047925616123     
   6.36528665875618        8.24808067074834        2.51787333913394     
   2.26341255185616        3.77447687062322        2.55662644973742     
   6.48046606720149        4.11879144141240        2.60927835708876     
   1.85876834676154       0.159499050836905        4.42383912015546     
   2.31141850856419        6.15156569021774        6.22243334583636     
  0.290967214329533        7.76143963472223        6.80126423523099     
   6.36106178359579        7.89453095299276        4.76117643958031     
   5.77333444143019        6.17746594844289        6.97937316502908     
   4.06652218304160       0.157315229062355        6.13990629861488     
   2.06049068501121        3.41054911055490        4.37007076793606     
   1.89895968521097        1.71254292533390        6.93693787563163     
  0.581866475561691        4.10004707362895        6.82362054378706     
   6.91551839895031        4.35365487230335        4.69255092885426     
   6.55462526930074        1.85608085289484        6.30628120925981     
   4.15548150968418        3.48828799817981        6.38215415638218     
   2.52474383839804        7.61285428291165       0.696689481415863     
   1.61882767083269        5.55158092290034        2.81698707329247     
  0.400068426351652        8.12349681034972        2.30220976805459     
   6.05510523026334       0.419575730801219       0.501354812218160     
   6.48069597464255        6.08214096931203        2.22340503301751     
   4.08447648225136        7.62201689591905        2.98191402583595     
   2.91388155653634        4.17159373205883       0.753674402008212     
   2.64916726929281        1.92675694452535        2.28939448168597     
  0.388418226588825        3.35846150140174        2.33628833225182     
   6.13645727922974        3.50440743236412       0.683092236323350     
   6.17031988650408        1.83587118365310        2.97989191414206     
   4.40540024459372        4.13888333968343        3.19133506191316     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.631964180408     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.19870986722813       0.312482753124550        1.64506247770127     
 -0.237216770315701       0.178076433331202      -0.997519812482436     
  -1.37145263721052      -0.332286471548762       0.163329451138294     
  -1.23682916538731      -0.188502424732255      -0.813008105194108     
   1.26079510360045      -0.667128376881815      -0.937803658006199     
  0.636761497167030      -0.397421970313822       0.631181729764802     
 -0.258935224201984        1.32958137997364      -0.331644567256975     
   1.22200155842250      -0.217927269008217       0.597426212325335     
  0.427077966598927      -0.825141424602419      -0.345178561784745     
  0.212734643343064       0.135039648567544        1.11407356861311     
  0.470440792471589       0.229948041788957      -0.212916735214770     
  0.113179338712946      -0.906449496327121       0.272938912300893     
 -0.357460520445145       -1.51430463121327      -9.926101943665590E-002
 -0.508073286827926       -2.07295946823487        1.60960065183584     
  0.741622109302674       3.169766865856603E-003  5.842847131745522E-002
 -0.811395956384659       -1.13777412329759       0.584483234385938     
 -0.125418329869153       0.189546498772982      -0.185791126205196     
  0.905771324427144       -1.43597388134923      -0.366062000753351     
  0.344627106353790      -0.639122217211333       0.388509278275650     
  0.707125600490348       -1.46633648554915       -1.76965954730135     
  0.432062665886659      -0.538152936337020      -0.762248631592396     
 -0.722729777037702       0.396010446002195       0.456160532046108     
 -3.227326209708937E-002  0.138442020601869        1.93751689738932     
  0.505586041256714        1.31798646057742      -0.349510372916055     
  -2.73319549388712       0.598607515403154       0.482639661171825     
 -0.527564838722323       0.530751428171296      -0.436904009688201     
  0.320551681180128        1.27787325733413      -0.414891869850214     
  0.608608692268727       0.552724237619978      -0.665699349293457     
  0.439929841086645       8.676182885244969E-002  0.836567343118596     
   1.59902175639361       0.462494767579300       -1.03370724528791     
 -0.370445631832520      -9.360741906932243E-002 -4.911601871477433E-002
 -0.700248187104236      -0.291331909043221       0.963657386223042     
  0.516815845262771        1.34322351102573      -5.421954082842576E-002
  0.814387351742406      -0.138750856144091      -0.213726029221391     
 -0.951212124536264       0.596605946900554      -0.317667439533032     
  0.684451105798519        1.02020324006745      -0.340631325717677     
 -0.654143945955734      -0.327623936934765      -0.922159722182105     
  0.107412196881275       0.740954239530572       0.338143350726239     
 -5.574394067622998E-002   1.13487127411833      -3.952817953928185E-002
 -0.232541620999580       0.639609757511591      -0.427708875460443     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.34984843972010       -8.41547425845821        11.8432129787557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.8024822726655       -8.97497404240588       -2.41816519920989     
**************************************************
     Configuration num.    678
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.435028821077521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06465572382623       0.228026627284018       0.152696212994018     
  5.110175144985895E-002   8.15497707172565       6.526673873840043E-002
 -4.088358027760556E-002 -4.452926047258129E-002   7.86925120419363     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.438612031114805        6.05438713519640        4.51687863806142     
   4.50363526953512        6.10916506104900        4.89666882779186     
  0.209886248554703        1.89330546339124        4.38519236679695     
  0.735287883321803        5.98875962549150       0.668041442724875     
   4.09308740413101        1.98952532489952        4.51037674650979     
   4.40499485246896        6.11021839143106       0.919069859911817     
   8.06414575649160        1.81492426811926       0.576883919236885     
   4.10693723321285        2.00604559171313       0.345751600684660     
   2.18994364018340        8.05458130672806        6.50686463081129     
   6.25297415435646        8.11287463392827        6.53496213576080     
   2.30558874773972        3.83611490009513        6.50297422417110     
   6.41733148176467        4.18709918221574        6.63792260953095     
   2.32816114343443        8.19102960346225        2.57722675469243     
   6.34045902510139        8.25654108861518        2.50850918923391     
   2.27364420223600        3.76099038356532        2.52677455917102     
   6.44639520073968        4.12971141343763        2.62652913436080     
   1.81700345380960       0.200265730072546        4.41248658330587     
   2.34380954765204        6.13658215033932        6.18970998497758     
  0.294202581534672        7.72643287180101        6.73863419972635     
   6.33837664791344        7.88031032441455        4.70138347630162     
   5.76262934684079        6.17421658828512        6.93358634486504     
   4.05509920003533       0.107291383907815        6.09906769878687     
   2.09382934852533        3.45089145701608        4.37025457331342     
   1.87780504742842        1.67893771862776        6.87780494863589     
  0.529436310989917        4.13730428108873        6.79531299614858     
   6.95619752600327        4.32653015833126        4.74828642034816     
   6.53421850758690        1.85664949554716        6.31664736205845     
   4.21721796025850        3.46597671865225        6.37873521367388     
   2.54121319853383        7.65515515990761       0.707247303458660     
   1.63126222561794        5.51289656097430        2.76471925370155     
  0.443320711351062        8.11490936259451        2.32234316888271     
   6.10036535213479       0.397112507655657       0.553910513777886     
   6.52713014705176        6.06515626851103        2.23442665702412     
   4.09846838351712        7.60975371434958        3.01538678976611     
   2.92862256369226        4.16691019109518       0.735463984920847     
   2.62803576842109        1.93694908893874        2.30267411322876     
  0.363813892531602        3.32884183990012        2.26265336778225     
   6.11017065083266        3.47280218118155       0.702757818125559     
   6.21082985519791        1.88803044179052        3.00055048843045     
   4.38305753679899        4.14750826384635        3.16940674417426     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.682989368252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.712549180691147       0.179599228501317        1.07109530731044     
 -0.606362513698240       9.197330325051922E-002  -1.21867385300981     
  -1.23645381687926      -8.122860796952912E-003 -7.745923511072529E-002
  -1.13060828751991      -0.199830937750893      -0.599779761072125     
   1.17696721551973      -0.604833863496512      -0.966027016931875     
  0.392794788872538      -0.358543204760299       0.762747463980106     
 -0.247613515890674        1.42141458284791      -1.460194282790988E-002
   1.25388492753414      -0.199865639481220       0.554397279554650     
  0.478387123938108       -1.42318464778489      -0.532131080329217     
  0.187060680649831       0.733442927236828        1.07009332869256     
  0.271324535896953       0.421110775005730      -0.134548809577589     
  0.201043044156156       -1.42282645550679       0.850775304686435     
 -0.226707218577897       -1.69196752699099       0.733101970977889     
 -0.161267188626928       -1.77088451567142        2.26492764887490     
  0.246180527044148       0.259086206197993       0.428397678529548     
 -0.384468309592887       -1.65107458484807       0.366487380296094     
  0.308317702776736      -0.145207568119592      -0.227041603632078     
  0.726295701096764       -1.25567493862309      -0.250508688345151     
  0.236746776079053      -0.647756564011802       0.435037210534869     
  0.825477394943958       -1.26536297908890       -1.22139606755762     
  0.522311835200506      -0.314377790230248      -0.388144882991179     
 -0.533191824112322       0.698686011947049       0.626446104004118     
 -0.300408736418372      -0.102515918008183        1.75416906964289     
  0.575590266150788        1.95547342964309      -0.156255652025163     
  -1.60759266844509       0.351437711576345       0.427283086254013     
 -0.706267363687655       0.777535022876741       -1.17709019378398     
  0.243284229888516       0.467518604402154      -0.374145031950398     
 -0.219100405621254       0.675888286755349      -0.680335810539688     
  0.560436161392976      -0.191801063414448       0.309242221489054     
   1.21441150578975       0.856460184316998      -0.581991876439784     
 -0.879806972809719      -0.104321939636070      -0.385110109579008     
 -0.939964689504789      -0.358637255639915       6.216015757561724E-002
  0.243905323443608        1.28355669935393      -0.169769688346932     
  0.549553054337399       1.489892830717440E-002 -0.605816766524824     
 -0.919301845765047       0.490300914078051      -0.492291581649462     
   1.02110761048539       0.830341712716403      -0.545586291893596     
 -0.236226848234953      -7.367093110794766E-002 -0.499086833010531     
  7.454276283907994E-002   1.01989262999060       0.108907126699298     
 -0.290654899902073       0.660018125578577      -8.359835867708508E-002
  2.017227815269094E-002  0.626385890867972      -0.442355916803154     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.67568631157201       -4.20408496870150        10.4403843850408     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.0488996166548       -6.68797976246796      -0.675697257224166     
**************************************************
     Configuration num.    679
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.435028821077521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06321653771822       0.225234468013178       0.154808605606943     
  5.111328762633800E-002   8.15057565081255       5.765022374092981E-002
 -4.081933540550647E-002 -4.445928674166679E-002   7.85688538315186     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.438415192499793        6.06048086754274        4.50829187767440     
   4.51331327576415        6.09969601686378        4.87557156108426     
  0.203643395115250        1.88258004035770        4.38405479008485     
  0.729114902748017        5.98085685926741       0.653979530365302     
   4.10405408484642        1.97517536052934        4.50370968984511     
   4.42044299277015        6.10180051177378       0.912970586957626     
   8.06041934655735        1.80996638461900       0.557720361044016     
   4.11203738681225        2.00684072861036       0.344098612911919     
   2.19419677012806        8.04283959929976        6.47404188900093     
   6.26767259372699        8.07945540225418        6.50723448346142     
   2.30301574027226        3.82973970588207        6.46384578408784     
   6.40924660562563        4.22447752203875        6.61810302569302     
   2.33624575097771        8.19901094113743        2.53834751543392     
   6.31873952527149        8.25818608864255        2.50575937500483     
   2.28877266061210        3.75044207672352        2.49892884309933     
   6.41189442211550        4.13525021633097        2.64374269922303     
   1.78128622548431       0.235866076327786        4.40317774861017     
   2.38440419983969        6.11725748508615        6.15256749309956     
  0.295712799323827        7.68151256518912        6.67468998014378     
   6.32925384601988        7.84512096669594        4.62344565492498     
   5.76233227957210        6.16448961123971        6.87902891709980     
   4.09623924326620        8.21758123932577        6.12322961116649     
   2.11957690695256        3.49127098511188        4.39642230619125     
   1.85967100433866        1.66532270927239        6.81661847636243     
  0.458598608139456        4.18565905418368        6.77330365534897     
   6.99278695551910        4.31024816354343        4.78958960830494     
   6.51535014887621        1.85700736538718        6.31830416292226     
   4.27486501809053        3.45032334870100        6.36431102229487     
   2.56445447065304        7.69827731397818       0.711404360028159     
   1.66060160071266        5.49508868170044        2.70320937769335     
  0.471126165784375        8.10614609402787        2.33558849179307     
   6.13264605760971       0.368113281888848       0.600415775494910     
   6.58439325270540        6.06565521408488        2.24771642038990     
   4.12414680550519        7.59712941357763        3.04158548189025     
   2.93385873921235        4.17101990887658       0.709356667986399     
   2.62427543703972        1.95019096132329        2.30636569153295     
  0.330594756022766        3.29169899937147        2.18483487146892     
   6.08835282548027        3.45611184124217       0.717676837994162     
   6.24734594002788        1.95604504505356        3.01993126806792     
   4.36641386457392        4.16781691511084        3.13845091442200     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.569432947654     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.275348068020786      -2.541086330060726E-002  0.595546064282603     
 -0.983205451217080      -5.663259198433399E-002  -1.37910433419024     
  -1.10545296034082       0.343782508067136      -0.209189208776683     
  -1.02060311040514      -0.294513203241810      -0.480898979773522     
   1.01656923316822      -0.494303803913987      -0.851102423198331     
  0.123737682676819      -0.366894664855010       0.792198708167481     
 -0.209715093876328        1.49988208530504       0.181720910806053     
   1.21287674092639      -5.963614562564292E-002  0.382828904257410     
  0.447938073826096       -1.69364133321166      -0.613651758917691     
  0.129122877205750        1.16706839792140       0.732610367640841     
  2.547145954305167E-002  0.608211541987169      -3.574061009870189E-002
  0.401568844758961       -2.04659675809464        1.27264571633922     
 -9.012856753474258E-002  -1.72186189987541        1.48257676101994     
  0.111222737084608       -1.41374908667814        2.86063470209850     
 -0.225917164128728       0.687390764186893       0.757791187697879     
  2.096810080588339E-002  -1.88056524743108       0.147846519349721     
  0.806950776307474      -0.504160960816615      -0.251470080261735     
  0.483993966384527      -0.778932000661368      -0.121792282195345     
  8.543978002371103E-002 -0.565996866442986       0.474565365103163     
  0.937763385773811      -0.894942625407398      -0.476486197989657     
  0.564642840591609       9.924310496665261E-003  5.530765347219403E-002
 -0.197104221586137       0.992598030383458       0.708299221775499     
 -0.406241008235991      -0.268092519042554        1.21442391537210     
  0.573101180641894        1.91068726588382       4.131341710553609E-002
 -0.880802143238736       0.174608054970771       0.456452666500670     
 -0.894924337714722       0.932417694445020       -1.46028230308540     
  0.209990858734390      -0.357749029364755      -0.355037108249564     
 -0.465738653365845       0.751482921778491      -0.705107902844132     
  0.634022153794980      -0.394559310516562      -0.252110367921960     
  0.849045732558595        1.07697787820286      -8.107364185488614E-002
  -1.15657698930766      -7.381464946350584E-002 -0.649262623887727     
  -1.08311866827688      -0.348556088235484      -0.704470017065482     
 -7.305355414615437E-002  0.764941395155933      -0.192314448517318     
  0.169227840933098       0.227844893341237       -1.03515385619266     
 -0.798340311498704       0.352287097685249      -0.683946239031178     
   1.21881043135842       0.437373841024109      -0.580190985543943     
 -6.495917292347712E-002  0.364631173371954       1.391708127653757E-003
 -4.733636091204671E-002   1.14965289130298      -0.451501604122184     
 -0.586993437437478       0.186002169591938      -9.325823092222332E-002
  0.521643624920872       0.618055444173598      -0.475491080749109     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.91133784022021       -4.40694833622525        13.8811279776565     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.7694884981617       -2.59234008222336        2.88788378385078     
**************************************************
     Configuration num.    680
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.435028821077521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06200091209325       0.222853439521137       0.159796639242445     
  5.112508610595427E-002   8.14604684142353       4.982714083136106E-002
 -4.075788028010816E-002 -4.439235152542130E-002   7.84505653116949     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.438025628829753        6.06684310161110        4.50058112543543     
   4.52112802043553        6.08955874642413        4.85280746134064     
  0.196164981654751        1.87307467377852        4.38075119344182     
  0.720820023152766        5.97258186678842       0.639988699677969     
   4.11762282459385        1.96047192390402        4.49787728125488     
   4.43638258476943        6.09452203474098       0.910086407728543     
   8.05700395006603        1.80757794893654       0.544004220154406     
   4.12013085285279        2.00827097445496       0.346064578552629     
   2.20111827248117        8.02291084188077        6.44096617122597     
   6.28159535325762        8.05115138597844        6.48590929750662     
   2.30169097591019        3.82686312297619        6.42792008944904     
   6.40677255763434        4.25067175749925        6.60494006412967     
   2.29027278374436       5.390958992131386E-002   2.45601298429300     
   6.29924049473835        8.25806661663919        2.51923598626373     
   2.30453040073144        3.74173151934988        2.47668336532813     
   6.37855324137649        4.13426902186331        2.66480387539837     
   1.76359921240373       0.262897300206144        4.39407473332862     
   2.43052368485754        6.09253791092087        6.11397720867893     
  0.296450448634549        7.63170777733771        6.61866739532804     
   6.33174785228827        7.80194681886908        4.53717403377080     
   5.76816544702131        6.15324809757132        6.82973686400946     
   4.08373123901078        8.18224924163228        6.09542358263207     
   2.13358709480773        3.52835137719785        4.43620235556105     
   1.85113429091782        1.67346827982420        6.75451903462666     
  0.380795284301258        4.23774743056969        6.75354234563548     
   7.01882029510215        4.30569037550041        4.81440033865810     
   6.49925288226406        1.85307103690020        6.31694608982674     
   4.31719924481015        3.44460436607903        6.34393366095898     
   2.59750402404054        7.73191685902655       0.704900584073260     
   1.70467773910873        5.49909181870140        2.63849067513282     
  0.474712649073726        8.09597034391007        2.34260446782808     
   6.15310547937628       0.337667374311558       0.639962225717069     
   6.64416213655765        6.07372290700724        2.26408656326633     
   4.15290034785171        7.58645486868729        3.05945265883446     
   2.92634271469177        4.17689893099026       0.674904727346334     
   2.64126756249897        1.96557156759652        2.30279217484673     
  0.299647514796287        3.25892133323817        2.11470158694655     
   6.07100461673806        3.45729415460872       0.726596376472353     
   6.27335703158847        2.03295611263254        3.04411003398051     
   4.35565259495214        4.19963585619693        3.10713044295148     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.408968133350     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.582903860071769E-002 -0.246746265542660       0.108021170335729     
  -1.20439872153564      -0.281069449925819       -1.49885430773059     
 -0.965682547295299       0.643479712383437      -0.317681707657718     
 -0.981495690132033      -0.351198282589156      -0.295097743133910     
  0.823267164840543      -0.332269510282582      -0.717096477849418     
 -4.043356365555525E-002 -0.391537541343465       0.810156013028907     
 -0.156015159160334        1.48310544618495       0.326281292228114     
   1.13498465622810       5.687078842720899E-002  0.154616419440996     
  0.356090849561206       -1.47930476926824      -0.544999930826966     
  2.194128231026018E-002   1.36829413135985       0.432460793525922     
 -0.191274150694937       0.754430141627811       0.226263501485601     
  0.463828211073298       -2.45152910488296        1.48249360927091     
 -7.908818622509281E-002  -1.60866259280702        2.00799583002691     
  0.334374718229446       -1.23953686664718        3.00350359321582     
 -0.600274244692219        1.30436243600624       0.959340724828622     
  0.473840708344202       -1.80399764435957      -0.136567991954307     
   1.15369228940037      -0.789422237951165      -0.393955227464744     
  0.154039643504417      -0.451540846399051       2.392388866126542E-002
 -1.924454063648895E-002 -0.393763287842908       0.458079452817581     
   1.01684452828783      -0.449549247357406       0.278374955152632     
  0.539765121892967       0.490594559140766       0.416022827895083     
  0.258464463550934        1.24295748479340       0.697309144913101     
 -0.452568245917997      -0.413225108557186       0.387284624013630     
  0.502898620615893        1.52252301267065       0.222891970776926     
 -0.215948795023159      -1.300450613276772E-004  0.466758926001632     
  -1.02285835597782       0.933549154826287       -1.80561645960201     
  0.187030678961260       -1.07224956998489      -0.323040749306134     
 -0.466733967635587       0.763287857644392      -0.671695268052292     
  0.584587929596854      -0.485322156255826      -0.568227541569123     
  0.587336235191543        1.04722101426123       0.401624606089057     
  -1.05313372848999       3.275275425114484E-002 -0.839052099785648     
  -1.14793822432010      -0.220194683981591       -1.08971241702878     
 -0.396330603041018       0.214383047503497      -0.233410200483793     
 -0.213802222711040       0.467291914912760       -1.41892162216820     
 -0.665807555424691       0.182191378972025      -0.737164510890533     
   1.30549599913938      -0.110945365496754      -0.496582540555261     
  0.386615070887439       0.672658368117607       0.415051439544479     
 -0.128072187091682        1.21850348046476      -0.654562101476146     
 -0.909801319621686      -0.322804842417740      -7.798887000417323E-002
  0.604294368606108       0.495821670481576      -0.452961253113698     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.32148055222322       -5.88164296316534        18.2310541233580     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.8046388973692        1.35494559678704        4.62127385355277     
**************************************************
     Configuration num.    681
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.435028821077521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96816016670329       0.125185921825992       0.244474656536244     
  5.014447692851079E-002   7.86193486047262      -0.107443037813036     
 -4.330655091092978E-002 -4.716829280809885E-002   8.33562338668409     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.62468911632828        5.26508265166939        4.36692259698250     
   5.62483771910223        5.66041098907444        4.69508309995457     
   1.69875405303774        1.45621105404333        4.86788965148687     
   2.09964482740051        5.47751505214039       0.454192041400825     
   5.72608562836759        1.60300147039763        4.43563156000562     
   5.98689187429149        5.64372846380157       0.577906643794433     
   1.48726298175555        1.41073142916212       0.479041284165596     
   5.64491609454655        1.70653238596537       0.228417139653302     
   3.81231789545280        7.43691072395520        6.62731420122175     
   7.72994137029171        7.55506048119102        6.55497524753179     
   3.61740938196685        3.55910618180126        6.64730244881640     
   7.70420424395534        3.54556788085028        6.85692856685953     
   3.79786535683384        7.58207822194407        2.55431325013838     
   7.78860235886705        7.59067707993170        2.47776568363881     
   3.69137740372172        3.53012285232763        2.53455818221759     
   7.60401235336997        3.67079301474629        2.56015610446662     
   4.09451165849411        7.81588467793427        4.72697855310404     
   4.07337136648722        5.55629714818341        6.44801211973076     
   1.62319662787372        7.07152546649462        5.91743331084214     
   7.51227091555869       0.215547953179806        4.58610760533760     
   7.33613463447605        5.68008604760170        6.20642450767490     
   5.89719232360961        7.62894832148387        7.07894785607717     
   3.57279577059686        3.61301506117587        4.47248270501161     
   3.14630206573807        1.56807337742438        6.82029535304248     
   1.73638713711616        4.21038520920803        6.92508358931571     
  0.363603664103735        3.26577976116885        4.66593861108817     
  0.176034315606528        1.41824232458208        6.94091072567052     
   5.72400768642584        2.94809658200986        6.62603558569443     
   3.81214611892983        7.55498272928585       0.242266508467591     
   3.44494335510264        5.47248939816540        2.51291827867508     
   1.77430019065799        7.73410514306151        2.70615251124670     
   7.92596808373173        7.56157173662000       0.713391212474103     
  0.264451654138219        5.51556396831448        2.19003842467032     
   5.87808016749991        7.14213539178001        2.32911543101490     
   3.88316259591494        3.56895238676172       0.500418368770453     
   4.18574445395402        1.59325033729130        2.51768038371230     
   1.56153319069807        3.14176717947475        2.18891182311376     
   7.29982130597371        3.59173708897027       0.447189804098238     
   7.44882705837087        1.65205629767956        2.51179378825427     
   5.81044499650089        4.16112320179403        2.93609096563250     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.649177701795     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.489151338655773       0.187025063960830       0.224438320100432     
 -0.574261636704141       1.463078792586029E-002 -0.769172057610832     
  0.889530047816501      -0.775453890687366       -1.42250115712847     
 -7.741900706083286E-002  9.766104930189171E-002  0.744310757898083     
 -0.549458416948995        1.37822795084356      -8.483939074142215E-002
 -0.696101856624233       0.293708741199930      -0.125253884939705     
   1.63310717839503        1.01463894818422        1.20144291366037     
 -0.553511070935789      -4.927381825121081E-002   1.34806415346203     
 -0.486478389727205        1.33775326976243       0.208020484008640     
  0.215998782710979      -0.688942653678121      -0.337143806221720     
  0.618380053507173      -0.202182888946443       0.200171910898963     
  0.226853043532185       0.813279267280182      -0.581620038290067     
 -0.188399048009907      -0.967797568017468      -0.537272703261483     
  0.263654789067022       0.189407271394629        3.05019890868329     
  0.428615953059682      -0.376299796111891      -0.661829176681813     
   1.98336084149061      -0.658064989719373       7.140110329421510E-002
  0.412569053940886      -0.893344086418041      -0.130752889258480     
  0.234930896316907      -0.161783241165788       0.662793987941738     
  0.120179724003860       0.593528793804838       0.901038590438676     
 -0.150081288258365       -1.53324418111089        1.55650449615216     
  0.452295075802846       0.314317263766509       0.435203907945422     
 -0.300501563960341       0.288328431290461      -0.526667148648831     
 -0.484699632769975      -0.438149400967024       0.453133641058066     
  0.336138357158768      -0.362320576448954       0.238439268802656     
 -0.560126659468148       -1.10902250775282      -0.349288623353560     
  -1.42118985238868       0.507614781545302       0.160798966592576     
 -0.595770343509199       -1.15093995502951       -1.00802324348614     
 -0.317231452569971       0.629215433517134       -1.11033272237473     
  -1.09988865502944      -0.904383216721976      -0.169866966277994     
 -0.330692031547644       0.481112329702581      -8.829630717906159E-002
 -0.636567444246956       0.244051368659979      -0.679515908430168     
  0.701420652796912      -0.838678166869348       -3.09218256145430     
 -0.561572640451451      -0.366853279465608       0.511320606257145     
  0.202374872249580       3.571384761561711E-002  0.633259824709142     
  0.408700769315109       0.701896856247486       0.438834414790530     
  0.215978736376435        1.30920917834320      -6.743284279793854E-002
  0.323818778652246       0.547825569370125      -0.564422589345800     
  0.111412326372828       0.811036142525089       0.119943121677921     
  -1.00330091263456       0.390655265834140      -0.564100757438459     
  0.280042374770993      -0.688586135251960      -0.284288119802701     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1528899368956       -6.49854192949989       -38.6358403249369     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5673689589803        9.59940730193923       -5.97419533093179     
**************************************************
     Configuration num.    682
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.538358388514330E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96788759882380       0.115411738299494       0.242589861944114     
  4.998954327890488E-002   7.85306981168906      -8.825259342678260E-002
 -4.331773161505142E-002 -4.718047052059353E-002   8.33777544305472     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.62262347890202        5.24986007527549        4.38717360677928     
   5.63512460688087        5.63517002119739        4.71792483696652     
   1.69186925568926        1.45567327737101        4.87280461318569     
   2.08781108381025        5.46702710710672       0.464600207964304     
   5.72136575369857        1.60226666532159        4.45553852693890     
   5.96502268142195        5.63180017689551       0.587521033438400     
   1.49285367945892        1.40807200964564       0.479480569856794     
   5.61792394228298        1.69909299995084       0.220637377897628     
   3.79628260809090        7.43433834111503        6.63800385262621     
   7.75819809563687        7.55338105308478        6.57162411593118     
   3.60318748324810        3.53019712358182        6.65127860033334     
   7.72493922023953        3.51653166536778        6.87550079999985     
   3.82570260847941        7.55424514722545        2.58625365059481     
   7.78547622399006        7.59708040324715        2.51401909695142     
   3.69038971037950        3.54190385327748        2.53216600095235     
   7.59939261661142        3.64393049259413        2.54368445659636     
   4.12764962734662        7.79996781119301        4.77218314222264     
   4.06459554278370        5.54120962035866        6.47522382014558     
   1.58607732587265        7.07686783823485        5.97663136276461     
   7.54309658663915       0.222432233099433        4.56131860052518     
   7.32334858821061        5.74391017035089        6.17026004696616     
   5.94324477934231        7.63964329930148        7.03733573936562     
   3.55511306074821        3.59982801022804        4.49233800193338     
   3.12600521157704        1.55730852581161        6.85152208808068     
   1.75886154750248        4.19509775793591        6.95560501395062     
  0.334792706079098        3.26195701641757        4.67024554334169     
  0.180191411311405        1.40230698664163        6.91520320461505     
   5.72764516251549        2.91887496043235        6.64601172121696     
   3.78738439536743        7.55296189575069       0.264871957709748     
   3.50640098680491        5.47499226223286        2.57041042589055     
   1.74957137641298        7.70874059870462        2.63272651165298     
   7.97605276791155        7.58542704446386       0.737609100331125     
  0.250700908225199        5.54136480552587        2.16454030901546     
   5.80613923317607        7.16025962770965        2.29319029098672     
   3.83422046143946        3.54247384751485       0.539778574255798     
   4.22189779366526        1.55871487315924        2.50712248384933     
   1.60193584484272        3.13010731853234        2.19810124817128     
   7.26954860368163        3.57176982180973       0.482186739321001     
   7.39003796250213        1.63973194560824        2.48642191906394     
   5.81347347123755        4.14141677816487        2.91718133565940     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.496147799196     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.415960108262635       0.183653273955174       0.216745967261711     
 -0.911704976576509       4.666497518369252E-003 -0.848766639180283     
  0.890046510184997      -0.618636681658765       -1.48494237255329     
  2.664474119029200E-002  0.327516077234709       0.902314669167924     
 -0.340668225867467        1.34245881077460      -0.127980242338965     
 -0.631329227133098       0.329487538490057      -6.629451208240597E-002
   1.75316136029622       0.986991436948569        1.17911424438753     
 -0.433050087816840      -0.391084048772522        1.54269485792279     
 -0.351312878777008        1.14371822102077       0.658089996496429     
 -0.449135084805459      -0.443213034515096      -0.346664073492297     
  0.862474360403448      -3.816713353540001E-002  0.290725258663651     
 -9.227046796420636E-002  0.851752191912585      -0.416975988966276     
 -0.611252472964952      -0.800285383037780      -0.740969918415450     
  0.126772395762823       1.267708200260222E-002   2.02252867137584     
  0.469438665555488      -0.912523464296825      -0.298501985757662     
   2.06196681027469      -0.507813738752636       0.198255706847127     
  6.496472724685312E-002 -0.832088945973253      -0.479148874583272     
  0.370543908638456      -5.917483224761613E-002  0.574760766219145     
  0.939462624747662       0.277390000002731       0.461778136322463     
 -0.223067750765965       -1.42751476286483        1.62770644818703     
  0.914485177054978      -0.536040075383085       0.574314857329152     
 -0.850185803632148       0.408777479286227      -6.294266844678972E-002
 -0.442866744793578      -0.515096458914271       0.249050119984376     
  0.352737621654344      -0.404735229663257      -3.111252700060872E-002
  -1.03609632504230       -1.01538733255423      -0.531902896538907     
  -1.13649283533832       0.539124780432301       6.812500103614275E-002
 -0.416567545134599      -0.769625074938649      -0.856887034659188     
 -0.416168148451864       0.883809703554278       -1.25492739651441     
 -0.941367068038369       -1.00506330793683      -0.458325446544781     
 -0.676934266971875       0.852039764556333      -0.222817906292834     
  6.304801661826026E-002  0.431717457238078      -0.165462249506862     
  0.285983369116600       -1.06671519349498       -2.96926627839430     
 -0.615211095760980      -0.768327305346788       0.755516739997485     
  0.878427314890066      -0.111157359226984       0.787318221209954     
  0.593569814331600       0.820244663159430       0.191553990851021     
 -5.895093127347752E-002   1.35577700455444       0.141045323026348     
 -0.194378028734531       0.659552819755840      -0.382010677541076     
  0.283025606757447       0.859236151988915      -0.216519919853207     
 -0.748984043871840       0.534384894584743      -0.352301209045378     
  0.224708149539995      -0.592733017705436      -0.113718081023730     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0447888060780      -0.862142740130667       -40.2029384888934     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.1095587703332        7.22250417121995       -6.83093206721597     
**************************************************
     Configuration num.    683
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.538358388514330E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96735132824171       0.106406941860064       0.243638940791022     
  4.980913442439874E-002   7.84137696625851      -6.758171694339599E-002
 -4.333973478601625E-002 -4.720443576349126E-002   8.34201060246276     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.62167295933436        5.23391614819873        4.41163237281877     
   5.64427214195827        5.60812569015317        4.74419453920880     
   1.68553966518870        1.45320267004914        4.87761171605529     
   2.07653088869116        5.45587960855084       0.477946838539346     
   5.71611878599159        1.60290632538993        4.47884640371180     
   5.94238123961184        5.62043194229295       0.600114815660392     
   1.50123619746761        1.40710257615655       0.480614496899761     
   5.59041059079570        1.69096463442375       0.218887485400185     
   3.77937088680436        7.43424055995028        6.65889405573779     
   7.78703719745515        7.54561123199792        6.59603005831782     
   3.59058449904601        3.50033655392321        6.66066738703734     
   7.74602565258299        3.48951547632640        6.89721638714715     
   3.84967413372357        7.52080585372015        2.61750108508327     
   7.78217017429975        7.60211983303925        2.56706330251208     
   3.69260002557179        3.54931467755633        2.53359161005346     
   7.60108615256244        3.61473295382263        2.53374900606777     
   4.15661866861955        7.77120078629369        4.81413610409648     
   4.05594279310254        5.51993154591796        6.51269300752782     
   1.56632280252617        7.08294068653011        6.03988064069234     
   7.57402159730664       0.215752829339845        4.55149635109221     
   7.32213653289803        5.78479293493461        6.14249653523396     
   5.98219468687016        7.65865867003023        7.00357205684072     
   3.52793822135659        3.57498107708750        4.51646488565264     
   3.11541876887955        1.54193587146981        6.88643110724938     
   1.76606381044120        4.16392962415035        6.98109238253498     
  0.286381164888318        3.26628084700521        4.67855478305735     
  0.185920880627122        1.39090295911966        6.87802303168957     
   5.72413462580538        2.89767960571687        6.65328902675100     
   3.74790761625935        7.53826187443604       0.288232062424561     
   3.55927290991661        5.49021325837309        2.63137654447324     
   1.73530021027436        7.68525337005383        2.56091590680811     
  5.924173526268870E-002   7.48954813283613       0.487011877225491     
  0.230365312311497        5.55409094196013        2.15354851979565     
   5.73808611136040        7.17241305813731        2.27930389621107     
   3.79647250796507        3.52512949871341       0.581235013467779     
   4.25599946118250        1.54087851772775        2.50376354160031     
   1.63550190447083        3.12735775749442        2.20564157783061     
   7.24396110441540        3.56447285776080       0.513533024810000     
   7.31835761988749        1.64308601767799        2.45530228315897     
   5.82458884691939        4.11021963547623        2.90156847668769     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.406824643549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.216236267027811       0.266813037343005       0.274189081852291     
  -1.03944800870951       2.851410315866866E-002 -0.818151485619741     
  0.663095212057005      -0.529687638696535       -1.43794812614577     
 -7.330699247643871E-002  0.657190001433514       0.959043849042252     
  9.653215221375602E-003   1.14877522290427      -5.424968757780391E-002
 -0.429180968215522       0.389662050673538      -0.111855674725944     
   1.64946393561121       0.813737152323184       0.983998641283078     
 -0.144171909958905      -0.683505318486910        1.59001164303331     
 -0.280985089794027       0.770363728286746       0.917979346076916     
  -1.15886667280750      -0.227995602960242       0.220226209860225     
  0.996062074681026       0.194187659756664       0.373299847300806     
 -0.435484133079826       0.866705476391036      -0.273362516471664     
 -0.921504159985101      -0.359947155042638      -0.981710041820539     
  9.099649894367007E-002  5.148769457113127E-002  0.471688418672403     
  0.428349501980953       -1.18500066091601       9.019041371644317E-002
   2.02313009811673      -0.279563595032229       0.348744146851977     
 -0.210872206613063      -0.717275943418210      -0.747304034060207     
  0.441910739427134      -6.156003328779092E-002  0.525599713546558     
   1.87842054354334      -8.739738179250911E-002  5.858318915952719E-002
 -0.324158089310305       -1.23194419911897        1.26089743194597     
   1.19769500072347       -1.10974920340605       0.659860778769721     
  -1.37741685896980       0.453172666621554       0.270224908695598     
 -0.377729378897359      -0.531708815596547       1.656244771750040E-002
  0.415909672642944      -0.224556010154632      -0.286055870742028     
  -1.13942021195854      -0.983836527830058      -0.684259715067204     
 -0.759486119811142       0.437065047292612      -7.694364937525794E-002
 -0.207921352834488      -0.344668500648320      -0.618707495491775     
 -0.565258687453946        1.07199509663135       -1.23130800001604     
 -0.730756916709484       -1.03179171160798      -0.638979449260626     
 -0.872352094642743        1.08393836538432      -0.261208246637746     
  0.950062294944160       0.616233807941940       0.417127072178677     
 -0.256762481074983       -1.34103688273686       -2.21147078239309     
 -0.618422499175182       -1.02122964739501       0.899258310109754     
   1.16428017743147      -0.308247513323883       0.817706116568769     
  0.767755628814563       0.907002129346928      -8.544599284535473E-002
 -0.416401850822230       0.864091336008380       0.316478463046239     
 -0.570145454906863       0.693052145266509      -0.185350135108687     
  0.406740151775845       0.844735711424941      -0.608433843209023     
 -0.415234672896785       0.397961301184807      -0.136399187475920     
  5.808029012013874E-003 -0.444611485097915       5.055334038794942E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7469742751256        16.9451414433577       -29.6484365573588     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.9209298332793        6.60775628077917       -6.50059984805996     
**************************************************
     Configuration num.    684
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.538358388514330E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96793237355225       9.840988765852776E-002  0.246704035223484     
  4.961761650990623E-002   7.82928725126300      -4.524295005753059E-002
 -4.336113966540055E-002 -4.722774936378812E-002   8.34613060300329     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.62075600696004        5.21833588010179        4.43693826374264     
   5.65419699064673        5.58029999889298        4.77166023601353     
   1.68226396317624        1.44881229399947        4.87985772139787     
   2.06639422205956        5.44619781799872       0.492707826247958     
   5.71183681283543        1.60622376544432        4.50355204761120     
   5.91928609893174        5.61076840917299       0.615001217974431     
   1.51160943897988        1.40792210918443       0.483725749250042     
   5.56211895527036        1.68261090068481       0.222783022459149     
   3.76256219123073        7.43753132335582        6.68788081811010     
   7.81189493303141        7.53522766775999        6.62584090554430     
   3.58427682005463        3.47114791649225        6.67400496035719     
   7.76817909716233        3.46893416511994        6.92108141787120     
   3.86770450860823        7.48340382949035        2.64720870416799     
   7.78071177707427        7.60696147048632        2.62772711568951     
   3.69845483775842        3.54935998436212        2.53717192786931     
   7.61197852335370        3.58483262080596        2.53037484296037     
   4.18318040575589        7.73750404895257        4.84758980646422     
   4.05067345353653        5.49502717984291        6.56194891407732     
   1.58014684554668        7.08221787852574        6.10511577032519     
   7.60130697526331       0.199169234810911        4.54878759740070     
   7.34025325508188        5.79900892340447        6.12484409501292     
   5.99705870437683        7.68988583784411        6.97570059935084     
   3.49450506255218        3.54254858251359        4.54382438711460     
   3.11361932196842        1.52441231221391        6.91748783435527     
   1.75397142226396        4.11959659032822        6.99508779353668     
  0.223613571684820        3.27742421347525        4.69353943715816     
  0.190091836839133        1.38922637027038        6.83233990105836     
   5.71292769428585        2.89386648418023        6.63942505162659     
   3.69747626103955        7.51246772968231       0.299317917097202     
   3.60324037008440        5.51823939036070        2.69045339062857     
   1.74108530048000        7.67217357889133        2.49524087031494     
  0.104359066895981        7.49765438558763       0.458966969105091     
  0.201609548127371        5.54879662238660        2.15790633687469     
   5.68371444745543        7.18438648173204        2.28376977873478     
   3.76825115735620        3.51513773256444       0.621491403601143     
   4.28763708744355        1.53839746427088        2.50499420907301     
   1.65772482142370        3.13221357164615        2.21645839868645     
   7.22255346028827        3.57273076998274       0.530689325412523     
   7.24276694289789        1.65430695420465        2.42016987092642     
   5.83575355487768        4.07675223477338        2.88931530217481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.294795492067     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.001596194136816E-002  0.375930706499382       0.409001170265940     
 -0.918398920094452       1.307030668163271E-002 -0.556337478268308     
  0.455003357423240      -0.366053203557242       -1.40213940809216     
 -0.301660894706902       0.842360093017520       0.878876663851978     
  0.469768952902993       0.923451768972660      -8.785060809875346E-002
 -0.242944165249408       0.371176150744852      -8.351622150578195E-002
   1.34283523674342       0.605605223726707       0.776536363336096     
  0.199014930672636      -0.790936918285047        1.43493827325132     
 -0.126538283009524       0.305873960156700       0.724694263670463     
  -1.72824429808596      -0.616373200158601       0.604340103380018     
   1.06623088589525       0.400322362625042       0.336346544808150     
 -0.830700314513061       0.839454223860175      -0.329890264226832     
  -1.29369741018200       0.316230949418310       -1.14848212250183     
  0.137736737477322       7.220223472729800E-002 -0.879930308744602     
  0.323912484223456       -1.26520009130859       0.516180964548445     
   1.73039953609081      -3.625751707047483E-002  0.474133375608421     
 -0.517062697140618      -0.615586083540350      -0.792765809156575     
  0.470882762597828       1.204872316459715E-002  0.518446060776657     
   3.46224258174902      -0.494309294606143      -0.318570419696601     
 -0.505348088520756      -0.580219583428888      -0.285146096275969     
  0.982297306729296       -2.06042080810342       0.514916114456239     
  -2.60575444552660       0.451685292319816       0.681139575605703     
 -0.288576169332474      -0.486048470183310      -0.163606231495156     
  0.528105813489612      -3.772503525003319E-002 -0.482072723784676     
  -1.08476670412355      -0.862112446377341      -0.588981301868428     
 -0.367228605280025       0.268125361443841      -0.136236112868689     
  0.240961958036678       0.925153543555627      -0.121258690976232     
 -0.574310578777793        1.15706196059333      -0.902941463740787     
 -0.510196977774167       -1.01327139421361      -0.596330207589341     
 -0.960556439427984       0.957981364080197      -0.295709959750165     
   1.92031070033488       0.575483092303800       0.919209860949008     
 -0.683068328213277       -1.31404987826865      -0.176554480443250     
 -0.522438337730327       -1.29042465206731       0.936009030005806     
   1.20602004207494      -0.504997254021187       0.715545418335458     
  0.885964041066548       0.954907805393731      -0.462150946223440     
 -0.773297508293721       0.248848910173003       0.388239341370321     
 -0.758716156495630       0.679090680316663      -5.435788626489145E-003
  0.540548308888247       0.787831141199756       -1.08743355144582     
 -0.109038633401565       0.509317065538682      -7.335343986741800E-002
 -0.227018756283364      -0.256736367662134       0.150411694228593     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.72748857554969        5.44618865881500       -41.9348230895966     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.6240427536038        2.61792184840353       -5.73473604739534     
**************************************************
     Configuration num.    685
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.538358388514330E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96882968225062       9.029955295515273E-002  0.250687108016708     
  4.944153641133478E-002   7.81752427734086      -2.549676521650222E-002
 -4.338014957502721E-002 -4.724845442950101E-002   8.34978962095351     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.61965701659775        5.20368797789146        4.45892842204699     
   5.66438734877466        5.55248971132264        4.79837487111918     
   1.68206608487631        1.44475841411017        4.87844728212811     
   2.05612669827897        5.43911369878030       0.505548562924779     
   5.70813237428890        1.61081287904212        4.52725118912477     
   5.89637807247083        5.60246305905212       0.628222558821886     
   1.52409860059169        1.41258948773869       0.487717621623819     
   5.53388984032658        1.67457029305800       0.229328199930223     
   3.74687531251197        7.44178301556178        6.71781190505946     
   7.82981198319582        7.52239148613002        6.65600170946581     
   3.58549328140333        3.44448229846955        6.68742903629949     
   7.78750021557072        3.45539944725638        6.94362855242645     
   3.87773907476885        7.44750769887245        2.67080030186492     
   7.77818999379412        7.60894397950895        2.68367981628236     
   3.70545303274929        3.54123818038502        2.53898146685239     
   7.63196419771411        3.55355534291443        2.53009391273917     
   4.20148436080326        7.69469127947942        4.86227922094371     
   4.05378988231523        5.46683734091442        6.61887424193316     
   1.63098431702454        7.07043441558541        6.16590834165494     
   7.62148728712937       0.175093795237384        4.54705706257179     
   7.37800883083885        5.78522051944911        6.11496030948156     
   5.98672580284881        7.72734599201824        6.95037111344389     
   3.45420063521179        3.50195353529956        4.56484026929522     
   3.11639260324399        1.51082209312068        6.94323668457718     
   1.72924150941147        4.05743892580900        6.99792633309654     
  0.150343499102358        3.29065310538043        4.70619761047194     
  0.201384619749850        1.39939848820733        6.78757863920087     
   5.69351081828315        2.90752103162278        6.61304105756811     
   3.63788041692738        7.47537532037874       0.296849692169471     
   3.63178290035064        5.55228523625513        2.74494163555527     
   1.77192835709934        7.66835355742804        2.44195015302698     
  0.134086940316704        7.49264892805189       0.419476026841846     
  0.164390370151862        5.52888740047933        2.17157749500074     
   5.65330847428609        7.18987978352875        2.29721036136466     
   3.75098372312932        3.51835776319092       0.651557350747038     
   4.30768679529415        1.54768952755720        2.51232014069180     
   1.66553435809561        3.14711710534315        2.22606504722533     
   7.20716424185849        3.58988556180244       0.526236849195697     
   7.16825309736840        1.67408106162352        2.38085970037075     
   5.84846812244150        4.03808585080050        2.87853797162340     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.512793219845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.106214974196089       0.396773149753748       0.396150291474262     
 -0.983880076670644      -4.400918818614447E-002 -0.582313432073012     
  0.498674038174653      -0.197931729472719       -1.35919259055833     
 -0.470384617053208       0.992555058713113       0.747612522050600     
  0.406369712979095       0.744564207613658      -0.204979986527784     
 -0.120285049475203       0.333279891499647       9.687606177292497E-002
   1.19475248530607       0.379914604193363       0.655032200513933     
  0.404402824588320      -0.680094961435540        1.42269838355091     
 -4.190946355160218E-002 -0.267270337195010       0.328875786533696     
  -1.63101305318995      -0.831723702756061       0.743511690266448     
  0.977626155754162       0.661394344298248       0.326819986245014     
  -1.24711184485627       0.874065823414334      -0.528471354584743     
  -1.73202725675598        1.13868853116279      -0.982715717014697     
  0.213252304668985      -7.684463377810025E-002  -1.96264456221242     
  0.316810349043838       -1.16730126511809       0.941223815001755     
   1.22258733045730       0.405844010661473       0.534569443627355     
 -0.654210101302509      -0.440833357967693      -0.569511048390692     
  0.474873683823527      -1.200816199437128E-002  0.422014476896099     
   2.78665054172723      -0.402831853801250      -0.420384331489617     
 -0.390222990504234      -0.303383743341292      -0.173926745460407     
  0.921231928422185       -1.73131248997546       0.706324145571911     
  -2.15679950046764       0.245123469222375       0.646275389798072     
 -0.216255470062851      -0.399468272774529      -0.278855070145925     
  0.570175887399876       0.250882074191082      -0.622243447609360     
 -0.706975303852698      -0.640456266485338      -0.438594953542971     
  5.931633341724189E-003  4.164832478934926E-002 -0.190130920619407     
  0.294039853776220       0.937982741414534       1.413068883294240E-002
 -0.575814488627665        1.08686511292793      -0.518275332681201     
 -0.197496647522688      -0.864731250773526      -0.446962246230041     
  -1.08005084692377      -6.596962856843676E-002 -0.314502069265033     
   1.71392235713105       0.499471744032404        1.20158440714977     
 -0.889370496174989       -1.33759748739177       0.293562707062477     
 -0.273972585542727       -1.18741670262441       0.930362752267797     
   1.76489640549541      -0.716376469842485       0.388665023611606     
  0.968715165449662       0.915960343538963      -0.810041309354107     
 -0.948922827409699       0.192001433446596       0.323149270066975     
 -0.838779820404077       0.547304076151955       7.866718876811021E-002
  0.614059157114423       0.625877816848303       -1.28310824712566     
  0.358666914986118       8.671251852286338E-002  0.163155058101317     
 -0.442312421582822      -2.252278295825158E-003  0.325662077994371     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.27159941738869        5.10217948971230       -47.9583023078554     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4632169245149        1.32563748212705       -5.26601806450897     
**************************************************
     Configuration num.    686
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.538358388514330E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26808786286094      -0.143079136138589       0.197660662900849     
  5.009181443072933E-002   8.03894134200673       0.119151545185206     
 -3.975621010651852E-002 -4.330136018081308E-002   7.65225555386625     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.68855969216822        5.46372544995577        4.38962660008713     
   5.82227262367572        5.80630929666340        4.01696947396537     
   1.79529320083272        1.55693364219623        4.18263498097307     
   1.68123030279461        5.55377337813650       0.588238628030569     
   5.86643699099088        1.48851643393796        4.45594593464863     
   5.84671363317778        5.60557795888132        7.86685310405232     
   1.80793149774742        1.59979946614405       0.392897336792136     
   6.13282755202364        1.80790578998803       0.656153882275509     
   3.64360165972653        7.33468014674384        6.17457729273199     
   7.85785142697354        7.49435306987417        6.43695522959001     
   3.86259953757801        3.50691223065912        6.25802085963433     
   7.75204569636739        3.49506403871362        6.18007547283581     
   3.80996194967809        7.47164973751375        2.45299876569617     
   8.11777507285402        7.48912723654680        2.58334828363080     
   3.81398931520231        3.51810413945102        2.43883989441993     
   7.94367115564098        3.52089291486345        2.62939580178005     
   4.41726823385093        7.52712746486934        4.30583654734110     
   4.03500337666649        5.50962195155315        6.10091231647898     
   1.43492294395601        7.44471290071676        6.15620493579130     
   7.54831605672599      -0.106987888092250        4.30203625489413     
   7.35200327174252        5.40560221463801        5.95730926624453     
   5.88266325327662      -7.931046529107540E-002   6.53225285305722     
   3.35559883650566        3.70915881152844        4.41129047468144     
   3.36128151966645        1.35893534759446        6.14764863853658     
   1.32104778446187        4.13478839349771        6.29543873643309     
  0.222032878154307        3.32399144574231        4.18944734336864     
 -2.007232716599948E-002   1.86897402883959        6.54482605607570     
   5.84935158194842        3.01236430683148        6.22508381669064     
   3.32287894296653        7.37204237885888       0.451746889207913     
   3.51556171077611        5.48180278056709        2.45504783825225     
   1.94411723529251        7.82235387550825        2.83676116667715     
  0.116577421790799        7.29014715161789       0.576561932814189     
   8.20206198720344        5.49758003524745        2.89166921776300     
   5.61073977150089        7.14908493746939        2.02723601126008     
   4.44125059180688        3.45119858168560       0.628340064659184     
   4.21899291369846        1.66858879520485        2.61523279935628     
   1.73639401698255        3.35188291303359        2.14284057417632     
   7.45955780009581        3.86514599758894       0.723200669276026     
   7.93500077024725        1.65530332521649        2.23619805232478     
   6.09877135384278        3.46107870704642        3.27020581077289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.105864003963     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.424290492829837E-002 -0.360118858479050      -0.155301670062449     
  0.763249061184589       -1.86389929701647        1.11281004101605     
  2.376315305693993E-002  0.658397320571500       0.963233037261789     
  4.503532518619002E-002  5.355306367367096E-002 -3.557713920416301E-002
 -0.657356994053131      -0.320784918834427      -4.321212914932790E-002
 -0.418608007846750      -0.203045653936927       0.292524548380601     
 -0.328934313226570      -0.924932823261984      -0.446273993754432     
 -0.568154219492270       -1.04306801556481      -0.326982953019981     
  0.611273859343620        2.80341498162178       0.938181331257858     
 -0.269238945889125       0.832572208618548      -0.312630784584542     
 -0.243347019218071      -0.657493583279668       0.193129287615512     
  0.576425020386076       0.463152651481382        1.65311525156238     
 -0.306161221377057       0.919836061853040       -1.42619339992827     
 -0.380004326379689       0.923455633779371       0.844434483167511     
  0.212568820863669       0.670940293944017        1.16660400338152     
  0.316490642085930      -6.962224887653484E-002 -0.460914117072841     
  -1.49357430370946       0.448403104118912        1.32523885201187     
  0.220062584007248       0.357775593104758       0.536585680958336     
   1.20733677521384      -0.802568205843413       -1.60296120355691     
  0.480360483796261      -0.790146878586561       0.220405973915389     
 -0.315987243961044       0.312881887084306      -8.974136664369244E-002
  0.825918151096077      -0.824573559364266       0.531173506345755     
 -6.428910154220303E-002  -1.05048922979414       -1.18570709489152     
 -0.384823281630712       0.327577144796627      -0.219490841710638     
   1.41125214362029       0.203152917712853        1.40527767164572     
 -0.239808347461318       3.669897422008134E-002 -6.806110411912662E-002
 -5.961453083587123E-002 -0.988652908447750      -0.133051604838013     
  0.741141001230305       0.377101897162945      -0.402473014504717     
 -6.231987735758721E-002  0.136636625802637       0.122528273295406     
 -0.206870420495178      -0.766096632482570      -3.508091136287477E-002
  9.457424390479079E-002 -0.118191303485643      -0.289921230776867     
 -0.818217886972546       0.423460892450180      -0.900242422122179     
 -7.979905659281392E-002 -1.105357820892254E-002 -5.952461680540028E-002
   1.18747032833080       0.308018673440782       8.464811606062321E-003
  -1.16333984626536       0.846746734044880      -0.515899436595982     
 -0.781026867507238      -0.699492962615928      -0.489178661116475     
 -0.149356426308731       0.322768274685910       -1.12788969039949     
  0.183928218492808       0.542449510381690       0.522107301265828     
 -9.501995676239580E-002  -1.93898319593247      -0.333827662375716     
  0.122353697034896        1.47963612404288       -1.21193066692071     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.37558554506080        11.5912704654082        56.3564666782489     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7765724990188       -4.29114391663945       -1.70064450989921     
**************************************************
     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
--------------------------------------------------
  6.444959267498523E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27201926890976      -0.135084991920588       0.191256453860812     
  5.026194529729271E-002   8.04881754738443       9.825183812441091E-002
 -3.968893688652073E-002 -4.322808805748798E-002   7.63930683793036     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69526641803129        5.45596511898371        4.36132248558749     
   5.80736678249752        5.80303038714204        3.99431881938814     
   1.79745145709668        1.59029270938727        4.17244878937247     
   1.69139818760958        5.55383402660817       0.582917242846110     
   5.85532124769295        1.50736570144937        4.45115029036131     
   5.83585667639764        5.60930436991776        7.82551639359791     
   1.81375745759395        1.60287789295786       0.413365055486347     
   6.14524159298724        1.82238094778804       0.643055137156581     
   3.66035402023444        7.35550060131858        6.13620950548521     
   7.82740327727188        7.49080818873025        6.41875012492507     
   3.85807618447740        3.52021487000437        6.25175063829309     
   7.73699750362982        3.51737427024800        6.15016152566398     
   3.81725865807072        7.49126058181596        2.40215349953278     
   8.14273790441398        7.51331493399607        2.56666580430109     
   3.82142287570643        3.52949787741926        2.43033374681536     
   7.97889908990036        3.52353721897842        2.60236204944659     
   4.39057258756457        7.54393152157984        4.26940053426545     
   3.99931200258078        5.51737923073291        6.02469812805832     
   1.42282062045035        7.49923590514494        6.10797213626041     
   7.61581516018899      -5.861365181192167E-002   4.29455978856472     
   7.34786016461361        5.41689487112391        5.89125711813693     
   5.88561782804413      -2.599859083134445E-002   6.45867603300522     
   3.38760169695429        3.71028647601590        4.36624797746266     
   3.36672916147394        1.37082593933892        6.11730160239650     
   1.31693831667000        4.11425733335706        6.24182680296095     
  0.249114411548039        3.39418238437523        4.14955584302166     
   8.23832804815923        1.79440733089089        6.67003567048311     
   5.84969003741952        3.01256060845190        6.18468285833693     
   3.28625364493589        7.37916980261534       0.430888760827560     
   3.49112984835477        5.43239557765854        2.44875177265576     
   1.95967238525228        7.81178585367645        2.76164545236990     
  0.105836547982984        7.32232129019622       0.601124756464561     
   8.15387587361410        5.51231656624943        2.85174958090108     
   5.62259223944066        7.12320511307908        1.96493236165868     
   4.43126507166460        3.46922522404093       0.583622757407010     
   4.21576368597561        1.64793607216889        2.61010868038903     
   1.77016349428572        3.37434124585146        2.11211910431461     
   7.51705019425931        3.88133431918975       0.672010309646981     
   8.00180607115452        1.63062234690577        2.17257966409382     
   6.16822842204821        3.48137717156325        3.22770026917853     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.980828634885     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.159233852188653E-002 -6.108882721382657E-002 -0.178482197736030     
  0.808821863734956       -1.68587959260069       0.798360105184433     
 -5.335554943983597E-002  0.132529032685679       0.935461496997282     
 -0.225761443961526       0.107046568172292      -0.129730162319424     
 -0.525927613810195      -0.590860718289026      -0.332546331656993     
 -0.247517284998401      -0.406524727772850       0.373059665122731     
 -0.476075316220110      -0.988881576318227      -0.754210928999285     
 -0.449739474034582      -0.885369699265709      -0.332260077109640     
  0.231144120760920        2.79586025798206       0.835778013349303     
  0.634037270482840        1.07739480392867      -0.765678463907356     
 -0.387054324523473      -0.782585392857761      -0.227317534715840     
   1.00445566968746       0.548266860497031        1.38260396919575     
 -0.347915534006029       0.630809316477756       -1.22188795208104     
 -0.508249103568018       0.857715129730544        1.26319312414942     
  0.349295467776378       0.179321350650422       0.873538213584947     
  0.229460963295715       0.172884794731311      -0.933549609380808     
  -1.21034322559070       0.298166583866884        1.08147940611652     
  0.362630502012497       0.641723317786436       0.762971074588932     
  0.909193395185529      -0.917889041377649       -1.28920863480061     
  0.103165445094584      -0.679757109998724       0.334429195940096     
 -0.442857163054241       0.505449695643506       0.171835553050398     
  0.548728128399147       -1.09787641853696       0.922689614035710     
 -4.343962960080915E-002  -1.18154919313148      -0.801159971776722     
 -0.340393694499991       0.217501239829955      -0.140831117971079     
   1.60569410725881       0.483705432542986        1.58111437011155     
 -0.188215024333623      -0.285222283692252       0.359782395353178     
  3.332687570899841E-002  -1.56337646182225       0.126799787280779     
  0.577778205899958       0.605089139888106      -0.196275101636207     
  0.296310865075407       0.121159842705254       2.174769712347263E-002
  1.664942033512773E-002  0.105651985236667      -0.236233241322558     
  1.363874605926165E-002  0.186515310264330       5.809558150315299E-002
 -0.645580791589986       0.174580184227598       -1.98387169349298     
  0.224992298256454       0.133867971005525       1.793184851350856E-002
  0.913965045166786       0.386327705073925       0.194714022301474     
 -0.946451702392610       0.776182843158151       1.693016258430186E-002
 -0.645241273487896      -0.236777408507374      -0.684100426660187     
 -0.477699868566174       0.182169208375896       -1.09685432411553     
 -0.162598086584919       0.514562708230182       0.486179543822415     
 -0.198848445460603       -1.52649754084628      -0.168138875565812     
 -0.353155007186290        1.08083997756500       -1.14712376799867     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.43286850480443        10.0291825117349        57.3247137585467     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.1528889950568       -3.57257818280378       -1.23551516604475     
**************************************************
     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
--------------------------------------------------
  6.444959267498523E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27717501009855      -0.128967848457744       0.183165948026003     
  5.043589733050585E-002   8.06057405990738       7.891019679166639E-002
 -3.963209633217254E-002 -4.316617890391691E-002   7.62836619629158     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.70149560845082        5.44983176069542        4.33598413145843     
   5.79443005871408        5.79552344102896        3.97515538664902     
   1.79944284141584        1.62387998483624        4.16510499841931     
   1.70126095373092        5.55463579575618       0.578504852617413     
   5.84294542365317        1.52553546787246        4.44541290487636     
   5.82514532902357        5.61108779213464        7.78675013385210     
   1.81916030538323        1.60288842669388       0.432772793153773     
   6.15808995947833        1.83428910283837       0.628014495845208     
   3.68031632669809        7.38831881164583        6.10355622109758     
   7.79987083586516        7.48954483828928        6.39986856005808     
   3.84979074457163        3.53277668455832        6.24405263530144     
   7.72661531657213        3.54151643877926        6.12596020033136     
   3.82553916900793        7.51208382746798        2.34968490729832     
   8.16523051584322        7.54166323689110        2.55521961936789     
   3.83144885209470        3.53913631778105        2.42860284829102     
   8.01800788943598        3.52707905939757        2.57223115332460     
   4.35241779226885        7.56250998198971        4.24701229043200     
   3.96241137505901        5.53055849328438        5.96038016687045     
   1.41597729757744        7.54114451006112        6.04350866256335     
   7.68784977969648      -1.990585156274382E-002   4.28864308696480     
   7.33878455867132        5.42810593498110        5.82977259917838     
   5.89908068956264       1.798914952869029E-002   6.39298765182936     
   3.42260231094231        3.69720830217436        4.31102381256520     
   3.37091027914936        1.39224047422923        6.08879927362178     
   1.33273571631160        4.09785704712468        6.21390160158540     
  0.276661701032444        3.45899100929563        4.11784431229336     
   8.22417456662182        1.84316058696468        6.59977684124936     
   5.86195662105484        3.01785046649681        6.14033757387452     
   3.25341463626218        7.38438240325793       0.417781404390575     
   3.47013801290217        5.38381443070894        2.43636147769926     
   1.97810704089256        7.80382168393011        2.68543685775293     
  8.835005231552195E-002   7.36033577050846       0.602787413202810     
   8.11327721050063        5.51978294733194        2.81116448038466     
   5.65073423560580        7.10876397737286        1.90476108391259     
   4.40500751009609        3.49886388880870       0.533416479256291     
   4.20134508596607        1.62045728148120        2.59275977872700     
   1.79633758097949        3.39271219909809        2.06409552199395     
   7.57205835372535        3.90336831139946       0.626645496031855     
   8.06095274381135        1.59022245299575        2.10279065322129     
   6.23437020258940        3.51365124153157        3.17471383254533     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.759198473956     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.368273784247803E-002  0.298340190378783      -0.109936044328620     
  0.756699279074037       -1.40753334928665       0.469852635184971     
 -0.109131249835835      -0.386009150958231       0.945278001416298     
 -0.454674960807466       0.176677372426143      -0.222535724603523     
 -0.388196533745316      -0.816150171057677      -0.676055772792280     
 -0.113208434662967      -0.546791534221681       0.483919538995970     
 -0.517701609577409       -1.05846224201391       -1.02909124093745     
 -0.364352855947884      -0.708808692316903      -0.391370728101805     
 -0.203209135193911        2.55280807257330       0.781805511337685     
   1.61475909928375        1.25560916791208       -1.14768389820091     
 -0.530526751526262      -0.799979903987073      -0.746869852739258     
   1.54714180640757       0.619629981254056        1.14347675278624     
 -0.242286152621825       0.418663308803767      -0.901223193290656     
 -0.555865135316071       0.604324117516834        1.14758912131904     
  0.461987035071401      -0.412907903722415       0.238994151774292     
  0.204998897206835       0.320983542647609       -1.36445269520588     
 -0.814492227713328       0.132169374450433       0.672875404404460     
  0.504946730864257       0.757809234351846       0.882354640465834     
  0.635671356097665      -0.990135773673863      -0.930515993139955     
 -0.322221560201836      -0.509514397129247       0.412107785253397     
 -0.494002986797223       0.666205367991727       0.377543298455655     
  0.156344602086486       -1.22819615147801        1.24192603062785     
 -4.765667028162164E-002  -1.19289775709768      -0.106368556441117     
 -0.245958240488552       0.143241581906378      -5.366034368451845E-002
   1.57737776172105       0.627172710193190        1.51069469547996     
 -0.145760841739327      -0.597973984293133       0.647946884809374     
  0.111239692048083       -1.94656399998888       0.326232733013628     
  0.235677660069044       0.814952549788300       5.707357709274544E-002
  0.672733303831753       0.173228115032410      -0.233492414112740     
  0.221064465792138        1.02767000766115      -0.336382614805903     
 -0.148613707147121       0.381632917518104       0.355889434403802     
 -0.509201627516362      -6.545539345194346E-002  -2.49767081662422     
  0.518474980600423       0.406907305571317       8.869888423261953E-002
  0.472226991347806       0.471094034013455       0.454173692445553     
 -0.593175403941956       0.598752745636561       0.624652114203665     
 -0.423964145815565       0.202891724702502      -0.809869406263014     
 -0.777095858456025       4.364376846885117E-002 -0.915403704750347     
 -0.470870305776851       0.388196553431800       0.448074093370864     
 -0.369945922772357      -0.932106749110293       0.109996903853413     
 -0.887055482394960       0.549443154792959      -0.990449348799314     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.38454019361611        9.26675022396518        59.2177256200085     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.2969496848130       -1.68874490075361      -0.453226210634751     
**************************************************
     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
--------------------------------------------------
  6.444959267498523E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28366526223184      -0.122972163845017       0.171519926805821     
  5.059099487247943E-002   8.07090522880852       6.148030012562993E-002
 -3.959202533972654E-002 -4.312253469155831E-002   7.62065335158950     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.70696683878211        5.44383307290888        4.31359079923364     
   5.78370274258837        5.78347805546530        3.95682655254692     
   1.80205657549754        1.65553983967248        4.16168794899029     
   1.70968700442603        5.55416727010993       0.574364503904347     
   5.83094553500914        1.54381658179636        4.43855581907855     
   5.81672780121857        5.60990696206186        7.75232559954769     
   1.82388911594701        1.59843863478299       0.450622172363775     
   6.17136186281433        1.84427761937138       0.610117098679793     
   3.70072415054264        7.42903353647418        6.07871074409944     
   7.77953420740911        7.49191602022808        6.38046273894397     
   3.83962956072067        3.54023055059652        6.23704710342455     
   7.72368872796919        3.56906434835032        6.10346136750700     
   3.83319392370618        7.53529282159910        2.29891954695759     
   8.18557343030385        7.57131826844460        2.54861463210890     
   3.84243990829828        3.54533046248885        2.42755605258908     
   8.05980494416045        3.53079313657471        2.53609600225352     
   4.30614024777561        7.58271166230754        4.23247167716725     
   3.92810631680624        5.55029070746360        5.91141302038748     
   1.41092124698040        7.56695967389543        5.97469137561353     
   7.75652377441170       1.428966014402499E-002   4.28409562701824     
   7.32065546630267        5.44864951390093        5.77434809656496     
   5.92048676304573       4.555329869917398E-002   6.34779238444532     
   3.45507547503336        3.66435533707041        4.26219299441320     
   3.37283459838487        1.42197725634102        6.05820769615346     
   1.36458498600688        4.08769156317345        6.21246254331806     
  0.305990279056260        3.51250219946459        4.09749777569250     
   8.20362701973663        1.86423392468152        6.53131868479262     
   5.88156268062108        3.03389846844334        6.09862177052915     
   3.23092809855652        7.38728412469803       0.407775329804525     
   3.45292452108457        5.34630138627992        2.41391996828442     
   1.99314974262794        7.80079863618938        2.61564221511455     
  6.227704187187064E-002   7.39825910316850       0.578324899903141     
   8.08021198756660        5.52382573557565        2.76918429803714     
   5.68885471234021        7.10191519082761        1.85339021095059     
   4.36898965268213        3.53795151236404       0.488097190799750     
   4.18148315124567        1.59852643254063        2.55638429310395     
   1.81407283318478        3.40767634585575        2.00141633605449     
   7.62418148895736        3.93052124288770       0.585230993210553     
   8.11420313290298        1.53947871589036        2.03561874111592     
   6.29350741432663        3.54782146803291        3.11206313786575     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.484794814598     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.125967840899159       0.684880273512802       5.803303054670346E-002
  0.648306305616178       -1.08560149790691       0.177107412360459     
 -0.198038270074409      -0.854339859936171       0.991376012288264     
 -0.647772933064188       0.254676602210974      -0.362331593571562     
 -0.255905181675010      -0.982038623728920      -0.938597016981097     
 -7.075680649163991E-004 -0.575811751480006       0.586658881924668     
 -0.480936140807535       -1.13108101120003       -1.32832110633507     
 -0.244537995411292      -0.572991723240646      -0.458799495329439     
 -0.609630795373666        2.13445845862518       0.753996060096030     
   2.50266504716282        1.35773651734102       -1.40592817874019     
 -0.677484188081577      -0.680609029318779       -1.26132711589403     
   2.06708394141562       0.499557807021202        1.00849453737641     
 -6.307284728641302E-002  0.235079233527885      -0.532519306633397     
 -0.558981175605053       0.179913706173104       0.406220398151316     
  0.523578939078790      -0.905500570579446      -0.586249729573084     
  0.205762704862336       0.443106734468797       -1.58771054732261     
 -0.352435206104139       1.743312490093999E-002  0.252938280435688     
  0.653406018941382       0.741288132881544       0.898903387113766     
  0.522640809584718       -1.03930850254915      -0.588022771143856     
 -0.745020740404231      -0.343502197695535       0.392322278067188     
 -0.436705003810187       0.640424265341681       0.537900337330040     
 -0.365751665168960       -1.17426913302959        1.39342757055311     
 -7.820842251057411E-002  -1.01748244777736       0.633198689267149     
 -9.368713780878871E-002  7.073402907479221E-003  8.453766284135057E-002
   1.41457875344154       0.648385696957407        1.25366223334036     
 -0.139654056014507      -0.850892794511934       0.662719486508103     
  0.146740856223703       -1.86768361892069       0.447535747106532     
 -0.230357474994037       0.942597917546735       0.290338717196412     
   1.01758363148792       0.284850134380099      -0.598605256714214     
  0.379869511389716        1.77520280886780      -0.251229983330073     
 -0.278914483295721       0.461457825992749       0.564345152517712     
 -0.415752952129959      -0.264845503117125       -2.24171641217163     
  0.799407920674498       0.728845474939926       0.173002395356094     
 -7.106972598378314E-002  0.592831641425029       0.726061793464412     
 -0.150541567965397       0.369851668123322        1.16622681311057     
 -0.144149051020437       0.479927411209546      -0.840148752878404     
  -1.01136383185948      -6.026102334801327E-002 -0.586110727920066     
 -0.733406844628432       0.175796249146638       0.454782211394752     
 -0.630947704563261      -0.219683400999777       0.422090083936969     
  -1.39848242159309      -5.404954219307938E-003 -0.778591244214528     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.71131195996506        8.00133873301010        59.9824286385916     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.5686971549170        1.17170334277154       0.290073850821590     
**************************************************
     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
--------------------------------------------------
  6.444959267498523E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.29063449322659      -0.115938435077495       0.158671894044053     
  5.074784819481379E-002   8.08207799538586       4.473895560059138E-002
 -3.956624694367088E-002 -4.309445757833823E-002   7.61569153873405     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.71202291394113        5.43987355105052        4.29264050376485     
   5.77386597772957        5.77286012647700        3.94000448692819     
   1.80243731115329        1.68537647593168        4.16217312206962     
   1.71778447428336        5.55481966095887       0.571195506098088     
   5.81914505911886        1.56122238983119        4.43094190539957     
   5.80940025348103        5.60866597778652        7.72170281072144     
   1.82724030246962        1.59133760711153       0.466631218052238     
   6.18285146008366        1.85335799939472       0.591780121858508     
   3.71795958016648        7.48018758424470        6.05839799560166     
   7.76909210261312        7.50301182185216        6.35920584553805     
   3.82449053854543        3.54377932061443        6.22531406095034     
   7.73103467420255        3.60053734755402        6.08240911668760     
   3.84380630505321        7.56141914214291        2.24991796695876     
   8.20055045552849        7.60279467502885        2.54522273766314     
   3.85613584185769        3.54705179439198        2.42519028448005     
   8.10285445797185        3.53601267291029        2.49180894037259     
   4.25573627180964        7.60806783479306        4.21840458663573     
   3.89861775818060        5.57507064865385        5.87877097290194     
   1.40748099931797        7.57830044892991        5.90687685237760     
   7.80880059292286       4.465535128194495E-002   4.27815438511162     
   7.29229731341682        5.48066949472615        5.72698524289112     
   5.94098866545767       5.697615991710925E-002   6.32353518307132     
   3.47981530459565        3.61594492668835        4.23542952437008     
   3.37551293168000        1.45827182435921        6.02834318484983     
   1.41481557545075        4.08130911468964        6.23536249032758     
  0.337856319027846        3.54933605306152        4.08949266711518     
   8.18114018963254        1.86234482717605        6.46451250419129     
   5.89766162535151        3.06077546423781        6.06516889920842     
   3.22720415396667        7.39259229282767       0.391063976532487     
   3.44276534393793        5.33557517109570        2.38663529146057     
   2.00183162823076        7.80487582626159        2.55739461296362     
   8.32594632661896        7.31686713453941       0.687229929728171     
   8.05781112870093        5.53792233485257        2.72817937692275     
   5.72867580343359        7.11051908173076        1.82155858322808     
   4.32676276047846        3.58327553908959       0.457031590893216     
   4.15913654764952        1.58548383765781        2.50342825172976     
   1.81825815265653        3.42354913572910        1.92817810478478     
   7.66923687017648        3.96186826931701       0.546904553383335     
   8.15614229922734        1.48876028394182        1.97770635999236     
   6.34055547407009        3.58174244576171        3.04481084698319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.317602531635     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.264655649084538        1.08705315144144       0.280837890074299     
  0.523816283626752      -0.765095680608979      -7.302250116114427E-002
 -0.318191844436251       -1.32696508281444        1.04011329596106     
 -0.751634742014204       0.395852620515717      -0.548754444964499     
 -0.119570925101536       -1.07708599252170       -1.01630877315158     
  8.007553483148584E-002 -0.437967169918966       0.707214753244589     
 -0.380419019376349       -1.22687808996470       -1.63223468248344     
 -9.836766169296191E-002 -0.522407832176957      -0.540873259935095     
 -0.914268264385444        1.55783962995329       0.722363389151613     
   3.15660686560827        1.37636113774639       -1.58588674078290     
 -0.757117552711069      -0.454416567260053       -1.47363893481172     
   2.32580705354523       0.164740049753544       0.930857992323481     
 -1.400223633210074E-002  8.321938585642048E-002 -0.137886127589696     
 -0.554896345874992      -0.328821760193549      -0.663226081697536     
  0.423728792706921      -0.975374730950856       -1.30144612652135     
  0.133261793033780       0.616735810109034       -1.45277316647689     
  8.648121228702682E-002 -1.372629634147687E-002 -6.342414125775836E-002
  0.810028683393646       0.665119631545717       0.827552893693124     
  0.535665501100596       -1.04410476453056      -0.325676675853909     
  -1.08567526661654      -0.200649287590123       0.338989080329962     
 -0.260679023531274       0.404761218761546       0.668640162530774     
 -0.901975146787135      -0.958926649182404        1.37228129280835     
 -7.569678571909946E-002 -0.695117353037706        1.01250168780801     
  4.865132801637492E-002 -0.156081926690327       0.264179699589456     
   1.19582158569228       0.559221242313924       0.875432813254391     
 -0.191140261966366      -0.951669894768472       0.344595976205098     
  0.141658833249392       -1.33322053997155       0.506569047118983     
 -0.658072394002871       0.962492228156429       0.436025927975993     
   1.22735660827894       0.414050763197666      -0.904289289850876     
  0.517246713677196        1.90349565293254       2.453136152902561E-002
 -0.293133777482842       0.481231361444791       0.626872364849436     
 -0.341874973991099      -0.405929289613171       -1.42508473900094     
   1.02921238439561       0.942382391177032       0.276496580301595     
 -0.515416279068541       0.647715542659316       0.842122939428894     
  0.214163439624582       0.160682534592603        1.34306309369030     
  0.117192603268814       0.656806060743197      -0.790020295041253     
  -1.05585509117860      -0.101456096209044      -0.132993382375669     
 -0.908271830608212      -6.398375242522272E-002  0.513642659880261     
 -0.895293353479762       0.472064712117544       0.673736949210596     
  -1.75245607990993      -0.481505466168318      -0.575901060576403     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.6261031341806        3.99559040346529        57.4201160349600     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.8806388380283        4.42225100443405       4.571059196328976E-002
**************************************************
     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
--------------------------------------------------
  6.444959267498523E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.29748399553149      -0.109125884900309       0.146017713573154     
  5.090802617613002E-002   8.09473226764531       2.916437609793203E-002
 -3.954805138685575E-002 -4.307463948307459E-002   7.61218926700526     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.71651823152145        5.43856954385832        4.27583322111457     
   5.76565578411730        5.76379482393250        3.92472421788009     
   1.80196210164981        1.71373567171962        4.16630352147721     
   1.72294274018782        5.55745124390809       0.568190548377547     
   5.80771440342508        1.57618586439434        4.42270493843544     
   5.80238382756265        5.60756092267191        7.69541362360699     
   1.82985300655945        1.58300029957713       0.480122159871014     
   6.19351635377537        1.86246233458106       0.574177180731193     
   3.72919737522307        7.54007719230862        6.04337938323728     
   7.76921924506501        7.52048471497562        6.33513745996949     
   3.80375224121172        3.54592426461187        6.20780150059723     
   7.74540687071677        3.63132891109725        6.06392601588033     
   3.85571388056737        7.58982888522348        2.20232997735136     
   8.21278739349178        7.63543364745681        2.54064926515388     
   3.87057764345523        3.54726030263223        2.41789343870639     
   8.14865518362283        3.54256649333897        2.44172112947652     
   4.21063315291950        7.63478002257623        4.20246037397102     
   3.87824286876054        5.60326953485758        5.86108992748289     
   1.40494918595141        7.57644827825865        5.84056657829404     
   7.84228293036998       6.973297567283467E-002   4.27324260931938     
   7.26274443301963        5.51707721567843        5.68869651649523     
   5.95362608152178       5.755250329228665E-002   6.31991287872482     
   3.49934351699627        3.55823317784310        4.23134264218321     
   3.38001802849526        1.50013903111599        6.00186419962207     
   1.47259234562586        4.08510417927245        6.27719949407963     
  0.369227518427620        3.56909356733019        4.09287396638904     
   8.15707538636818        1.84843070931200        6.40399140497715     
   5.90403876040752        3.09562793282427        6.03841398626550     
   3.23997730712495        7.40666317315997       0.365356840954493     
   3.44260666833090        5.34842061806772        2.35969132352608     
   1.99982380608198        7.81823000772305        2.50602827413039     
   8.30131562727362        7.34947251228534       0.608261537633334     
   8.05390478933790        5.56286531732340        2.69215346742799     
   5.76847445236037        7.13281829366804        1.80703083501495     
   4.28588636874017        3.63057853566262       0.442729841007661     
   4.13761362095256        1.58362004403049        2.44213371855872     
   1.80742125204101        3.43550969274842        1.85313384546185     
   7.69917874616188        3.99456837416085       0.516427335634003     
   8.17936162655540        1.44204219228983        1.92820749787433     
   6.36871282083386        3.60708590173976        2.97779759189441     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.289465501199     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.406910695169677        1.49785467908857       0.454255379512096     
  0.424277288301389      -0.479193301657908      -0.294209639122855     
 -0.458214138949571       -1.82694391338643        1.02487625362926     
 -0.748574601315739       0.664663922434919      -0.697001445153138     
  2.572936184156064E-002  -1.13181524864897      -0.962186668561421     
  0.125524682976008      -0.150294244844128       0.819099958882839     
 -0.266983607411974       -1.35051741819040       -1.85839111462470     
 -8.432093704352147E-004 -0.569425692613384      -0.575868313451872     
  -1.03844834002933       0.882880044140441       0.606998119508565     
   3.42078638049701        1.34924866251557       -1.79203340248369     
 -0.688385284996475      -0.135739660509629       -1.23967179020068     
   2.28665582845592      -0.213914428928627       0.883831757416061     
 -4.120736399244995E-002 -4.527186254979211E-002  0.276915239950344     
 -0.635287535062075      -0.853466148731561       -1.52445704125515     
  0.236721438754548      -0.714205955275399       -1.64147155140478     
 -0.318908069256039       0.741216559911617      -0.984977317901784     
  0.415028864804639       3.733555658070486E-002 -0.259079018117153     
  0.948225301902899       0.546565445457411       0.702478563313574     
  0.638532476857950      -0.995188669238794      -0.126199083615324     
  -1.33852008413647      -7.983741769660022E-002  0.249608961412123     
 -2.561603651875441E-002  3.053941818967994E-002  0.773893387120692     
  -1.29735751421805      -0.685748102742138        1.21783836040473     
 -3.048015002449219E-002 -0.265927415777642       0.861261608616702     
  0.135366826019430      -0.376054824734446       0.484021763936045     
  0.904344961995302       0.344051022274556       0.425741365663424     
 -0.284121557415391      -0.895581997909598      -3.677020696233705E-002
  0.150117118260014      -0.574582466072108       0.555107199409316     
 -0.835045603309375       0.926986910821513       0.511273218052506     
   1.26929713704626       0.509902189968307       -1.05982895801955     
  0.604189013053463        1.55124663634547       0.377742071582918     
 -0.108802311263318       0.478456683474249       0.571828363721134     
 -0.215637590448358      -0.545926706198774      -0.495899378232315     
   1.17551602038688        1.10543477419189       0.402502753430037     
 -0.902868593815101       0.629234697948871       0.834816719052755     
  0.429440637381001      -2.695739844617998E-002   1.06479887439239     
  0.302394382653671       0.733947673970060      -0.697583381461309     
 -0.871380180130664      -5.910212834887248E-002  0.383983559930845     
 -0.960795862772084      -0.285951892435030       0.401069835860573     
  -1.04725189323569        1.03357061687267       0.798680902525208     
  -1.78904745024588      -0.784560274490509      -0.437127913000830     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.4749049280520      -0.459178321335082        52.2055035883101     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.6790137953948        7.10247935705546      -8.240380043887936E-004
**************************************************
     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
--------------------------------------------------
  6.466480624962401E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87771435042598       3.288879139052282E-002 -0.214837910692301     
  5.068236613655673E-002   8.03338228139442      -2.099747731689736E-003
 -4.193502310212414E-002 -4.567446279824799E-002   8.07163239566211     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.96069723993952        5.72938497224767        4.44751176047695     
   5.84357690081351        5.86088567800503        3.93778283685532     
   1.76119023691512        1.60863653990605        4.41255176473873     
   1.93469771840983        5.50612844579841       0.249910976833802     
   5.60157885859303        1.80316097188798        3.96578444303729     
   5.87858674059542        5.64146121879850        7.73375422742157     
   1.59775712558951        1.50995190745943       0.322627546601873     
   5.55746746857007        1.77624064300444      -3.923237427414621E-002
   3.65257836216659        7.64110822243236        6.36140584469829     
   7.59366941635364        7.72956548740685        6.04945313319256     
   3.89105760754622        3.61060163350591        6.07390792079786     
   7.78432575481021        3.62670719751050        6.21938975524797     
   3.61850146601897        7.53312834519727        2.10901228346689     
   7.72748143182225        7.67994729180279        1.88409597920480     
   3.78964390694194        3.65015859630784        2.12993625900361     
   7.80931275136807        3.68846397805299        2.20145249717697     
   4.16679064739786        7.86620852919433        3.74173820199268     
   3.99747629795125        5.75965974622672        5.97585414221812     
   1.76593187187574        7.61617119476890        5.93841831215050     
   7.23478851676132       2.232732344260334E-002   4.27557408030468     
   7.33970034074081        5.71440900728060        5.66134135268414     
   5.57919076166022        7.87727861013758        6.50004445615420     
   3.61489575609290        3.16495651593706        4.31134390278965     
   3.54671761495314        1.57086008151743        6.63798924734072     
   1.91831369015422        4.12854505294941        6.30261909032100     
  0.121007412325896        3.34772813567294        4.26384231823965     
  0.120024084365422        1.69867054683965        6.87569442098666     
   5.82936828278687        3.23842912266255        6.01394446167992     
   3.15602382707788        7.57328789513859       0.243151544418888     
   3.13580799207214        5.44797812094268        2.48867989517938     
   1.80423654758742       2.027957365971410E-002   2.62877220837212     
  0.215832327902674        7.37629172229548       0.101966246892399     
  2.373149572722277E-002   5.81919559748860        2.86293339564747     
   5.81390844556896        7.39566723841445        1.56317437048538     
   4.12647358989650        3.96262730693973      -8.930126681205480E-002
   4.11686816290298        1.77900428172561        1.91753645060516     
   1.84838713240333        3.66127847782233        1.62649674257372     
   7.65530935450497        4.15574735064201       0.128361095242390     
   7.45008386091441        1.47866871914588        1.61037201423917     
   5.87746758612351        3.73929294504902        2.23889269379518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.428349522153     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.53864364261699      -0.145137879333756      -0.478040023453374     
  0.202613242162160       0.720916586586050      -0.984110232821263     
 -7.498064912016643E-003 -0.859132888088461       0.108622856243198     
 -0.529781827425657       0.359395543421057      -0.262199637055674     
  0.682873385597120      -0.955760857783178      -0.916506734279650     
 -0.310634365990694       0.729748100075432        1.27318058332852     
   2.10944541555488      -0.451596617385635        1.63182290971568     
  0.679832488299140      -0.311948232846409        1.26038886192397     
  0.989886624002128        1.13039889750315      -0.418232054948717     
  0.660658036233251      -2.911238793541795E-002   1.42367552293065     
 -0.986910331749540       0.366522155755503        2.46891575884610     
  1.164428718257207E-002  0.793196336842109       -1.41439421408960     
   1.21051107332469       0.782011901534544       -2.08086968232301     
 -0.192494810203941      -0.710482374364711        1.27657638704895     
 -0.290856757611400      -0.180935071773143      -0.605949080355687     
 -7.701959040360840E-002  0.866764275966001       -2.38812402245542     
  0.880916969985103      -0.124289392004081        3.55167264637815     
  0.360404947026188      -5.545338606937789E-002 -0.719896547661964     
  0.427400709987408      -7.899697120852284E-002 -0.926444743876890     
 -0.152986432189689       0.652116038781575      -0.529562304323324     
  0.137245253757911      -0.676512542614900       0.784792683507286     
  0.254412820162289      -0.210339310310862       7.744471128039732E-002
 -0.261083334860528       0.329560961337851       -1.35196963379880     
 -0.905178517657663       1.821555283816428E-002 -0.875385193219685     
  -1.29267924941153      -0.825882887745033       8.923247147272542E-002
  0.233999711718104      -0.705859697164515       0.267106970014109     
  -1.38845135981365       3.118796766296416E-002  -2.33742152112437     
  0.445832161776648       0.427011039255183      -0.312990280740985     
  0.496495381850615      -0.745171442054353       0.629601898531631     
   2.12231218298205       0.804288539282721      -0.112652870478355     
  -1.57867591507410       0.226010218652262       0.103632381867825     
 -0.101828314664270      -0.741998192145318      -0.928822576398658     
  0.180095047712153      -0.109371425795275      -0.371231447648042     
 -0.904494315367862      -0.925974396108701       5.484611957587919E-002
  0.300206565967103       0.318406150057472       0.458929672498780     
 -0.418929660223039       0.564670526532654      -0.211189279735181     
 -0.152983300048224       -2.35862316542468        1.25896577461358     
 -0.373744103288716       2.426724785878431E-002  4.481461294192659E-002
  0.197968520715326        1.25890090065343       0.369917077537244     
  -1.15808717625543       0.799927571782616        1.08021062698568     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.1371895153678        10.5162915610868        40.8215899314637     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.83573266834883        3.43828047494872        24.7884416628202     
**************************************************
     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
--------------------------------------------------
  6.466480624962401E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87899874559211       4.058557264764145E-002 -0.205529097200621     
  5.074914470539189E-002   8.03451699278738      -1.365499978644109E-002
 -4.194279761883107E-002 -4.568293058593240E-002   8.07312883076652     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.95417989873793        5.73945545077027        4.43288364779387     
   5.85322468847790        5.87857102751530        3.92083000797402     
   1.77303062796164        1.61290774142925        4.40506470942375     
   1.92497309281220        5.50156153716825       0.247411226906722     
   5.61129129727764        1.80330414332626        3.94730973353318     
   5.88586892533950        5.66407785329264        7.75063711837973     
   1.59842151120118        1.50653251615756       0.337731598569779     
   5.56219775534268        1.79283105980067      -4.044032863770645E-002
   3.64590125299415        7.66389690679925        6.35263275751209     
   7.62274000349806        7.75054093871603        6.05462316556202     
   3.87169602160706        3.62105608933092        6.06263187546058     
   7.78656381356094        3.64158526806273        6.21356100690430     
   3.64973321082689        7.53773723729697        2.09599554053589     
   7.73476559840511        7.69078035909286        1.90768895435201     
   3.78111079413255        3.62313763688686        2.13927555711806     
   7.82424748716331        3.66296049455958        2.17267965812252     
   4.19340881816162        7.93353478385485        3.78164388283986     
   4.03659445262917        5.78067957226986        5.93605180975610     
   1.77001768883611        7.63064573223256        5.89098157036719     
   7.23083700924767       6.725346060808329E-002   4.31203263243517     
   7.30370607558000        5.77293414921230        5.68195912954331     
   5.54013022929112        7.86799801909746        6.52841686295562     
   3.60078353502793        3.10681629915921        4.30836334897231     
   3.55189699307022        1.53323666816581        6.61367965630127     
   1.95458612540816        4.10142572091803        6.31858957276799     
  0.136964522714066        3.34940589942360        4.29024521225679     
  6.538142597692574E-002   1.69281811063760        6.88967188665714     
   5.82581589866890        3.23391518016161        6.03343425791649     
   3.19454365577357        7.56381768295781       0.238614950368230     
   3.14163847721206        5.45911094405051        2.51479279386141     
   1.85406213538193        7.99364354570444        2.64693556720351     
  0.260975471957286        7.38751216824638       7.766316443622064E-002
   7.83370324219173        5.85978422638102        2.69837402247684     
   5.83921713586973        7.35723954143330        1.57242415164380     
   4.14311555225729        3.90449592324107      -0.106000723467410     
   4.12299424791472        1.73443869625424        1.94028954806221     
   1.81502229526525        3.68618043242334        1.58994523944190     
   7.63172608490164        4.16640019386192       0.142159787615952     
   7.45818067147803        1.53362350199831        1.60206842329282     
   5.82279863054496        3.74961650122051        2.29800868190560     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.710610036782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.45290998923655      -0.109929482688405      -0.257212589971310     
 -0.277995391919287       0.644675809117060      -0.596000830705796     
 -8.409072267165042E-003  -1.10602380265574       0.297893271487894     
 -0.261349545065574       0.698712795576448      -0.432588531789956     
  0.714065076738690      -0.804883565416646      -0.432680815873963     
 -0.651968785216516       0.737587190753738       0.863353361525750     
   1.80390103253051      -0.531176296903935       0.890256089699939     
  0.616024686651010      -0.414616859366964       0.832306513475341     
   1.20399321543675       0.573803360671481      -0.656723594967069     
  0.200909279398949       1.774029069832648E-002   1.41889290321417     
 -0.310973834944120       0.145579253507693        2.36160078494768     
 -0.194458978369848       0.546223814318604       -1.29642386588099     
   1.32039489546175        1.02577769898616      -0.776742466930231     
 -0.231682455776497      -0.554661119146444        1.08032570022373     
 -0.213390542951773       7.490678284415458E-002 -0.547343138088209     
 -0.847523914021377       0.991801412467425       -1.49337151952822     
  0.331600201404388      -0.614222273719756        2.15831482808072     
 -6.533512159304850E-003 -0.391435195784382      -0.544004259986170     
  0.463780635417111      -0.130672436112148      -0.745100035695421     
 -3.364626015461164E-002  0.568330825645170      -0.804987412828923     
  0.490956886855723      -0.889102231655918       0.869699286538143     
  0.797191070230547      -8.668323401075288E-002  0.258761484469943     
 -0.287579153118488       0.682304745665365       -1.28489970260809     
  -1.09630330094503       0.630227848354887      -0.596875699335345     
  -1.63494650343139      -0.543832504489004       2.623555948135702E-002
  0.226406614378248      -0.490834238946002      -0.288077560487894     
 -0.798228222774204      -7.540627101212348E-002  -1.79212780397204     
  0.306627902309379       0.579005057094939      -0.498093053518851     
  0.268626162176057      -0.777822120275219       0.659496807778445     
   2.10540192268338       0.388644923498574      -0.409529424032328     
  -1.56952124307306       0.283003585940185      -0.128456285795835     
 -0.174311617897695      -0.759632786690262      -0.488377959172099     
  0.784501875578145      -8.643084765095692E-002 -0.693526896289913     
 -0.860559205635051      -0.599243381663396       0.109339287743535     
  0.111091458880740       0.638524037515689       0.661957319138323     
 -0.647841910219522       0.886175211398256      -0.497614428250930     
  0.315826667318525       -2.54611657127412        1.53870736149793     
 -0.273581094258987      -1.753473515054242E-003 -0.120151939166618     
  0.341070136474171       0.642461703368386       0.590523885982937     
 -0.577015977940012       0.746109826304488       0.772785975415254     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.4251704815995        9.73959243550811        35.6721764403877     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.15523220352974        1.66682841310794        18.4969718234226     
**************************************************
     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
--------------------------------------------------
  6.466480624962401E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13482575509554      -7.702906849290420E-002 -0.252312986634907     
  5.295520891178940E-002   8.06091859064186      -0.408938918019014     
 -4.146789822479965E-002 -4.516568335466506E-002   7.98172043174468     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.87841319836629        5.38647102538213        4.04967226899153     
   5.82890188696724        5.75563363043099        3.60501347627312     
   1.88946509876758        1.52249166096081        4.39710731450195     
   1.95951744812958        5.54117797385700       7.365006394717656E-002
   6.07931174305096        1.79195676957040        3.64582469254081     
   5.99610666542400        5.84370980150449      -0.265685545799454     
   2.00222609087878        1.40350830664769       0.173618116554649     
   5.98873278385665        1.98964494847436        7.68467072640900     
   3.95066032251901        7.68578872216617        5.74893626801124     
   7.84876798403697        7.78165764583879        5.65356499200193     
   4.14137218621267        3.64106275528649        5.83328875084298     
  2.713538985096804E-002   3.79184963300968        5.92155827015371     
   3.79995758961714        7.73639385864850        1.72987556994992     
   8.15408911149226        7.77563608572497        1.59158244605979     
   3.97394897310809        3.52884680045403        1.89415671819979     
   8.10118622936638        3.69921452537870        1.57958627296268     
   4.40833372545647       6.424957675148198E-002   3.95700934681639     
   4.35546476353338        5.75621199195537        5.59398854789355     
   2.04709013932952        7.64724747329706        5.36260621373610     
   7.72917821011802       0.233522660087118        4.22329839316193     
   7.94466355900828        5.60895697205808        4.96343122747093     
   5.93674307490036        7.89792288845022        6.13122485228595     
   3.58431084439619        3.58308942510362        3.98902659786914     
   3.62835264601211        1.57545166705989        6.17356907059875     
   1.97159423011480        4.12864170462148        6.14407401543323     
  0.245074550455229        3.33043849756813        3.76830202844094     
  0.127765142361028        1.74765650508887        6.36463728973226     
   6.05873718178232        3.44305395028617        5.38658267080796     
   3.50225731029884        7.44368257610761      -0.213138481971255     
   3.55595664268020        6.00528245561245        2.16140965074010     
   1.82934642012341       0.174200652223229        2.31120694604427     
  0.205220857638547        7.61919002351192      -0.322902823324169     
  0.370745864007835        5.69354288029949        1.97354633680442     
   6.12983138654839        6.96527686635268        1.44055350203701     
   4.40748281691700        3.81459806153276      -0.274287802895449     
   4.12686656143177        1.52004185976865        1.43918620352433     
   2.15883153331095        3.65445992978687        1.45839184253672     
   7.72162002206227        3.93910395206215      -0.325308637903608     
   7.42176722392697        1.56983132145781        1.64208592335534     
   5.92083639136628        3.74331253330322        2.01609047428815     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.534201088813     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270874476865713       0.988658825769036      -0.772913674512875     
  0.218338033729327       0.420016482295157       0.142387858384629     
 -0.139306259733345      -5.769511723704631E-002 -8.555401013249908E-002
  0.156237380020310        1.23449929687474      -4.485034786956383E-003
 -2.788460359966851E-002 -0.334663812000356      -2.306523617771955E-002
  8.536919549420714E-002 -0.769750773255677       -2.08358780251507     
 -0.108561579882493       6.761244307363692E-002 -0.676642764228226     
  0.124790952447671      -0.798016155588646       0.334039534388457     
  0.590141633136721       0.212923017592803      -0.538322803026306     
   1.20207041646457      -0.214330535349847       -1.65695638350613     
  -1.60567721543947       0.589849401058559      -0.175677593892103     
  -1.48124265579735      -0.474927901125906      -0.396638621818512     
   1.82685459112628        1.32986504693013      -0.261012795202316     
  -1.77038961545739       -1.41994292167641      -0.294609367143840     
  0.484334385451125       0.343109559604732      -0.417872625138432     
 -0.428894362129199      -0.983708110949694        1.32273008877107     
 -0.209088123559707      -0.267245683200018      -2.504929922314067E-002
 -0.162370664259466       2.493615786174695E-002 -0.484986462179576     
  0.154370261024122      -0.813203984693413      -8.850981319843804E-002
 -0.326585602502040       -1.19475926788252       -1.36396690128350     
 -0.711212457557383       0.157240710181692       0.759840718704365     
 -0.856726821406302      -0.119701128814597       8.610116107678298E-002
  0.419459587556178      -0.569466212237526      -0.816169584531601     
  0.130554416836761       0.606290263325897       0.557722120069569     
 -0.575372501215723      -0.655305468661372      -0.248136951731738     
  0.636194364221553       0.419118204466049       0.205065370736282     
  0.714144472821375        1.23732501416387       0.927845547648096     
  0.827335319210313      -3.519816459269200E-002  0.249057052523176     
 -5.489370018424471E-002 -0.655170373180042       6.327704417035569E-002
 -3.862890956091671E-002  -2.40930354468248       0.284917576670075     
 -0.656858788609769       0.805689680051328       0.530207183651398     
  0.610303225246531      -0.793337780389153       0.734669908897048     
  9.528457920698201E-002  0.828169463556973       0.471533463274418     
  0.514791842220611        1.68687832825168        2.12676539045132     
  0.178699907893338       0.782585893644661       0.420135156756191     
  0.513802788571806       0.650989056093869       0.685181584479525     
  -1.02888132406180       -1.08669417231890       6.765165476209306E-002
  2.932354333311822E-002  0.425648361641085       0.634776678185575     
  0.914254780538803       8.397174919369153E-002 -0.636591455258269     
 -0.533518876030309       0.741202594593554       0.471892175424894     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.7690107788845       -17.6812749937305        11.7072680227740     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.03961179703270        38.4729858859104        11.4601930201920     
**************************************************
     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
--------------------------------------------------
  6.466480624962401E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14176833063807      -8.175622679126072E-002 -0.258777056908598     
  5.290861772276863E-002   8.05808634182256      -0.403371418607569     
 -4.141137930389224E-002 -4.510412451557440E-002   7.97084169797031     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.89287904150244        5.38949908177103        4.04024798748758     
   5.83635797029195        5.75742999407995        3.58268388466181     
   1.89912099038412        1.51971101041636        4.37039421329167     
   1.96707000915377        5.54481266017671       7.272473067137258E-002
   6.07723440777696        1.80279387180313        3.63008081437229     
   6.03001258029828        5.84874113386816      -0.268392149394457     
   1.98326495922651        1.41721775497326       0.176558276373828     
   5.99782320354644        1.96848392606056        7.67143153152977     
   3.95232719697961        7.66543804912792        5.72506339144365     
   7.83524195410043        7.76761176598224        5.69540835068750     
   4.16029203848874        3.64722052951736        5.83850469915099     
  2.523601236311967E-002   3.81426362188078        5.92217733677927     
   3.79719228386816        7.72273781617664        1.70924002073189     
  4.445240063259143E-002   7.84053383063457        1.85380740719359     
   3.97116870307995        3.52451530774679        1.90812318210442     
   8.12269496588652        3.68840184292515        1.57961107261638     
   4.39498069603995       8.834805045114892E-002   3.93883032167217     
   4.35826337490694        5.74517359956212        5.60281810413748     
   2.02114030798447        7.62602915468343        5.29206000109201     
   7.68235715911653       0.242771762229773        4.19360317714086     
   7.94309875808772        5.55711516144944        4.96281491787575     
   5.89530669121700        7.89288266351504        6.09713200682671     
   3.59628906170523        3.52751568265249        3.96579946824872     
   3.69799193628691        1.58463764970368        6.20999301412368     
   1.97883327585636        4.15299058627817        6.11774328654957     
  0.220438003422317        3.30993938279287        3.80344282239140     
  0.105887610008937        1.76795734153844        6.37587753377248     
   6.05290373278208        3.44668672233116        5.33935089682970     
   3.50377001763482        7.42747725202755      -0.129118976028800     
   3.61924459253956        6.01001139273148        2.17027353762122     
   1.77369847311565       0.189621025807197        2.33253439713893     
  0.195919833489033        7.63173958759100      -0.301668610333514     
  0.368154133773404        5.73950786690267        1.97762483321445     
   6.17493323224996        6.89758354737664        1.45602575507477     
   4.44011466960373        3.79399215717002      -0.284030442811930     
   4.17971623104398        1.49982296532402        1.48064140219415     
   2.07629701598583        3.67526700305160        1.41623580843189     
   7.63911201057199        3.91864362581425      -0.328365227998329     
   7.41967349456267        1.54572954018259        1.68573936692547     
   5.95066453464337        3.75516373385505        2.02779962023751     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.193990105756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.329514896912488       0.929182462467841      -0.750013950045236     
  0.201993697957953       0.433522424366202       0.190932959342192     
 -6.294502874533454E-002 -3.999275674475818E-003  0.221620676564784     
  0.283138764208852        1.28974886569234      -6.380176940928203E-002
 -0.404623440413789      -0.465044578005804       9.714158555677599E-002
 -0.257188288828059       -1.07923161215074       -2.20736093773738     
  0.381400544223338       5.558301646137953E-002 -0.664349194137255     
 -0.147700350001612      -0.679020566068679       0.431307291393416     
  0.434108101782751       0.521528020623784      -0.516589235321778     
  0.853626355277692       0.250532433501675       -3.23858553472655     
  -1.63500269927180       0.372488371624087      -0.665563890886830     
  -1.67788901203568      -0.903641611107233      -0.514753812505115     
   2.07104890193265        2.10030050900311       0.720629845221463     
  -2.75322235907196       -1.54773178031237       6.935853872584663E-003
  0.339257633667856       0.374238834305889      -0.601969643738623     
 -0.822034694304536      -0.815427740257197        1.33204237959466     
 -0.389741001587875      -0.418232258966604      -8.375816261669547E-002
 -0.315290815615236       5.978010008207661E-002 -0.538037408428357     
  0.391253919262974      -0.685936673223305       0.337320946599801     
  9.728066280508607E-002  -1.58115903895854      -0.474839486705861     
 -0.520758728997417       0.355792591219033       0.880486397313343     
 -0.115820145412196      -0.273490866073613       0.281120604821745     
  0.189617478840668      -0.258614705820908      -0.527217391147680     
 -0.447429388189067       0.210855343649460       0.438002666580131     
 -0.500110713582592      -0.701866286878171      -4.885001572704280E-002
  0.859135754712290       0.645491387324736      -7.302934431268648E-002
  0.888467102383082        1.16449360999696       0.904342132934943     
  0.825556500457247       0.135521484683615       0.503122967983664     
 -0.430282698316803      -0.697587901577450       -1.14061606217742     
 -0.432650759613665       -3.17086602061716       0.481442049862120     
  0.134387785718338       0.906801556493559       0.323697848144331     
  0.700837322944934      -0.843146936717420        1.07314282309130     
  0.370604292547248       0.541982350905826       0.424803084342828     
  0.666880942588213        2.08087425977656        2.18714186084889     
  2.749715828576463E-002  0.947511219028276       0.776952474256546     
  6.872727077559737E-002  0.856129786037168       0.345328551534971     
 -0.266555268653702       -1.38857716670863       0.334010968463477     
  0.534982703023074       0.531777690866269       0.641082799311403     
   1.09973749513925       1.488033145439435E-002  -1.10053983722288     
 -0.573483244847039       0.733438219402209       0.284095927079733     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.7752396209074       -9.19088273786848        18.8715901020804     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.59249358975629        38.1085251959239        11.8892045626972     
**************************************************
     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
--------------------------------------------------
  6.466480624962401E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14761050959744      -8.721045592219530E-002 -0.263783050630730     
  5.284348743331296E-002   8.05393035481106      -0.395829089481627     
 -4.135626294562823E-002 -4.504409330883298E-002   7.96023292876037     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.90538457872740        5.39386072232159        4.03187118557253     
   5.84278263971060        5.75915861093013        3.56509411263246     
   1.90784383450408        1.51781058906656        4.34602819677194     
   1.97548512374143        5.54865426660126       7.339242488007065E-002
   6.07539611637985        1.81225733796785        3.61626145325531     
   6.06278089240196        5.84967614764547      -0.271587388494327     
   1.96349180454365        1.43054890702504       0.177919914890279     
   6.00611396013348        1.94515333783779        7.65931829185089     
   3.95256692542755        7.64654391631376        5.70177225487635     
   7.82540907488060        7.75360467350885        5.72789920731784     
   4.17349980823104        3.65303104810007        5.84190271072590     
  1.703777216363957E-002   3.83081287620770        5.92532887013747     
   3.80426651977620        7.71559986842881        1.69728362544913     
  5.742128603277800E-002   7.82087080210696        1.86625384295248     
   3.96854455059093        3.52237382183271        1.92136406203708     
   8.14069954934070        3.67374749925931        1.58847657043348     
   4.37288091489370       0.107146212621810        3.91547039763147     
   4.35770726840204        5.73419588098855        5.60110949321556     
   2.00453611080256        7.59243346505172        5.22801563270038     
   7.63453830635370       0.227960843341887        4.15250604812753     
   7.93905576164227        5.51252964586160        4.97881732677186     
   5.84670575184603        7.88275901931581        6.07140691008460     
   3.61296148987008        3.46716405950259        3.93856696366329     
   3.76316339827369        1.59320938788723        6.25933618188824     
   1.98512080800476        4.16866205354430        6.09603425447099     
  0.207806766395779        3.29801191868571        3.84233134883495     
  9.354204875083831E-002   1.80650109240577        6.39828129280308     
   6.05383381401324        3.44974346930802        5.30303168847170     
   3.49543305823768        7.40093800388844      -5.752829261292972E-002
   3.67676114816686        5.97536769157674        2.18722175632287     
   1.72703106242877       0.212195986020331        2.35525676065298     
  0.202307200335773        7.63379406489546      -0.258316802910927     
  0.372433406581188        5.79237465716785        1.98804728337603     
   6.22405919873093        6.86250775070698        1.50208066190573     
   4.47497091529726        3.78442923182827      -0.283473838806171     
   4.22987504217916        1.48354772012407        1.52512478994796     
   1.99043379601403        3.67318873778498        1.38065133320306     
   7.56375665993752        3.90409304363653      -0.326210919891024     
   7.42888827240413        1.51880479329795        1.71196506061549     
   5.97197601680009        3.78113140801386        2.04807257946711     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.900113100884     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.358358405015907       0.856159891701624      -0.740238044422031     
  0.209917138897332       0.467997604695031       0.238437930279334     
  3.067451084789821E-002  4.845811143540373E-002  0.383945049037536     
  0.325393159572681        1.27192896638302      -4.736525239911084E-002
 -0.742035147785783      -0.603318216354359       8.794482168354524E-002
 -0.544055426280993      -0.996360607230724       -1.64925285804644     
  0.682413847396328       3.993786502545502E-002 -0.530293139901955     
 -0.383717169995623      -0.549987469339948       0.592820344045228     
  0.229426009163371       0.722791042047480      -0.536839753648755     
  0.628531772480193       0.498950192610343       -3.94146985940046     
  -1.58065474709298       0.160180625610971      -0.969205336400334     
  -1.73675630312839       -1.32062055393477      -0.540015553401858     
   2.13044520010178        1.96823096970319        2.06178494538687     
  -3.63723209862159       -1.54902982867875       0.279155266276482     
  0.319773743816740       0.437558683358486      -0.765730728392910     
  -1.30674569231007      -0.575492832478485        1.25787789865800     
 -0.492951497523133      -0.450580228217417       6.793628289985641E-002
 -0.416406635671931      -5.434591235345296E-003 -0.480354497348963     
  0.459794006692636      -0.462069825880788       0.687788368430428     
  0.516348583509150       -1.71137463263361       0.346603415808889     
 -0.379767096533582       0.708459376166771       0.922604177897561     
  0.820937272600658      -0.388764293855027       0.463746319586878     
 -3.201176945668149E-002 -2.731076024281200E-002 -5.924377655291534E-002
 -0.923025923243493      -4.696574852018783E-002  0.239076820225222     
 -0.448548280045935      -0.744818893982239       0.103007057777430     
  0.976431648717572       0.743946683002339      -9.706566096586997E-002
  0.925905938897473       0.664986630662097       0.729241260983260     
  0.721153655819361       0.257697064763023       0.728495187513189     
 -0.706278238311983      -0.723068837489581       -2.43190336979051     
 -0.652759637986930       -2.94612254528392       0.404680330719264     
   1.09866021427798       0.992839600634930       0.147035758262988     
  0.599368254922012      -0.787020897461215       0.749465265532864     
  0.668758153663213       2.380882093758372E-002  0.388374777653173     
  0.576382354115693        2.00173138988694        1.43086040070794     
 -0.107599153620786        1.09811413166258       0.877775131541826     
 -0.180532496945585        1.05181370319817      -2.755197980841876E-002
  0.370921364023181       -1.54510240136002       0.455999778401735     
  0.939009233086095       0.678493217626314       0.448769967715942     
   1.10843922761596       0.154246370292309       -1.36728047102145     
 -0.428201322886909       0.570761116509403       9.314815273655827E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.7611356052904       -3.45903154002662        23.7042842737600     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.38326229891004        35.7958687459786        13.2794922722813     
**************************************************
     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
--------------------------------------------------
  6.563524314885255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15212740438739      -9.106687788107123E-002 -0.266255543313940     
  5.277894346265853E-002   8.04972514221935      -0.388460572991264     
 -4.130257183887672E-002 -4.498561444647035E-002   7.94989849125210     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.91603127338267        5.39956668832330        4.02432713647147     
   5.84869973252097        5.76268368334066        3.55073061477850     
   1.91639506813757        1.51630636600650        4.32407714400203     
   1.98526130259885        5.55260528086515       7.535280589206771E-002
   6.07328048009173        1.82145968514764        3.60332153532016     
   6.09414810965859        5.84994451792974      -0.275242932611556     
   1.94419727421718        1.44366450506412       0.178981011967582     
   6.01187699311366        1.92358451404604        7.64970068446565     
   3.95325211704906        7.63636583749941        5.67808475413111     
   7.81754978692469        7.74303647183965        5.74377240735614     
   4.17764289809366        3.66096142174270        5.84415314247204     
 -4.605787627825071E-004   3.83897425021064        5.92665913092652     
   3.81907710332667        7.71727969895486        1.69520130346264     
  5.525159083536863E-002   7.79583136437994        1.87872957833190     
   3.96546754724365        3.52331834172185        1.93204746168108     
   8.15640070971380        3.65800990994646        1.60669777365454     
   4.34514631052211       0.123157930505991        3.88948999952777     
   4.35005459633451        5.72577731041383        5.59382567637540     
   1.99829499135538        7.55169422761758        5.17732950337172     
   7.59430788827942       0.193164947138393        4.11513342610236     
   7.92869616820381        5.48320367087150        5.01399592000189     
   5.80328510935260        7.87167920361418        6.05526825490995     
   3.62755198541958        3.40651090931784        3.91731229159755     
   3.81762727136492        1.59555974501614        6.31676724076061     
   1.98914460875430        4.17223354429712        6.07941224560299     
  0.208141814176809        3.29328044966053        3.87993314674524     
  9.159782080747840E-002   1.85789638377819        6.43032856788680     
   6.05923563539326        3.45819785514415        5.28041372429641     
   3.47533449264339        7.36713084195254      -1.973344891982171E-002
   3.72176122167797        5.90465953424732        2.20767977113312     
   1.70444090338492       0.247705265200528        2.37790840503459     
  0.223043621116219        7.62415943949331      -0.198092002971855     
  0.383083779305132        5.85142703604906        2.00478754183166     
   6.27733310125781        6.86775978588080        1.56760185469114     
   4.51242496240458        3.78826888020473      -0.273359044925897     
   4.27723237176810        1.48006269944928        1.57327842701645     
   1.90838852236129        3.64825986602434        1.35139729662146     
   7.49836798660818        3.90330038379880      -0.319155922805538     
   7.45205900864617        1.49020818763605        1.72201463988146     
   5.98667013719820        3.81993985690350        2.07216657853216     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.893446675895     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.326262663503978       0.681620121704471      -0.681307832045855     
  0.277081259231423       0.357082777048343       0.411308080373584     
  8.817460134349393E-002  0.209717767063528       0.477486880043057     
  0.223995569034476        1.05931281598740      -3.156973327207893E-002
 -0.861980603026979      -0.566842732765168      -5.441140434113879E-002
 -0.754539768359254      -0.866096272752791      -0.838791918920601     
  0.788531761585334       3.094128369627253E-002 -0.352137660465279     
 -0.510126994742297      -0.310087751404086       0.804998338617782     
 -4.538611807213815E-002  0.733768922659436      -0.488449395323210     
  0.681563673146803       0.494635627817066       -3.73287833764143     
  -1.45954631456087      -4.254146682817431E-002  -1.05592851204306     
  -1.63495912288875       -1.62647953636646      -0.469732297469517     
   1.95164850035170        1.16543963044926        2.78396464368103     
  -3.81539303223972       -1.18282676569806       0.472935067172067     
  0.318166808641398       0.538064813134510      -0.876008809375252     
  -1.85243610607250      -0.314386501108010        1.08260990161945     
 -0.517522091047944      -0.469733876921432       0.425410281264684     
 -0.443878867706280       3.705121508031132E-002 -0.414789687958031     
  0.447445254646038      -0.152876527147590       0.932949649823073     
  0.792397378069489       -1.62083265137875       0.915824595595020     
 -0.286588693975760        1.17821585736234       0.833430063197731     
   1.68120732529629      -0.463148761756371       0.571292116722516     
 -0.212569075363380       0.116011165726519       0.422108317585442     
  -1.27445373447397      -0.234311366484290      -1.575794784749871E-002
 -0.465201072791647      -0.747956098216510       0.231230731857436     
  0.996081399099669       0.728348673139848       2.275496694004467E-002
  0.847347215944684      -6.944044861708450E-002  0.498498453122732     
  0.628685292020987       0.243664507095840       0.819452347162395     
 -0.669335683755976      -0.533256670042016       -2.92610546742498     
 -0.775925920339324       -1.80197322822858       7.258528083005439E-002
   1.55700687647839       0.862838188615459      -5.326726337696269E-002
  0.294641464598226      -0.651113043117239      -0.128816127338026     
  0.989597015023339      -0.437599552546452       0.368345968710080     
  0.261232197455624        1.72465923907429       0.277719405667445     
 -0.273744415781040        1.18200784646574       0.798849740062519     
 -0.295340909156643       0.885627735346365      -0.379328001019590     
  0.748242193561851       -1.43525681421915       0.456099057363346     
   1.22115306438860       0.801812092171333       0.215681045302435     
  0.925162681691776       0.170891544738866       -1.34392879492607     
  9.502507192868821E-002  0.313068671865501      -5.248190289471509E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.5403390969364        1.11220236510084        21.0337160405447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.88561606569938        32.7600474419934        15.5049862918982     
**************************************************
     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
--------------------------------------------------
  6.563524314885255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15774346280313      -0.104467544468395      -0.268596795176402     
  5.256188107834537E-002   8.04445866676252      -0.352829689422203     
 -4.111691362694613E-002 -4.478340067853427E-002   7.91416309102697     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.94581785943189        5.43145552654024        4.00342220134150     
   5.86546983795968        5.78312579660530        3.53221536233364     
   1.93920552434690        1.51550294309250        4.25992635044445     
   2.01717184039206        5.58204124909325       8.760526910804378E-002
   6.06084993838274        1.85110377169883        3.56348052805733     
   6.17777494569487        5.83890570346117      -0.288947225075330     
   1.88273054253474        1.48827237497096       0.180360410735746     
   6.05751568125467        1.89575585897770      -0.277777349392162     
   3.95283732896445        7.64785729505844        5.60865156563529     
   7.81155680610458        7.70524147289022        5.71494941460101     
   4.15113533354897        3.68546637582354        5.83517901856595     
   8.05807915697723        3.71676780033889        5.65547399498437     
   3.89997145811219        7.73475415446682        1.75919479219958     
   8.11740939469076        7.60938376304555        1.68689304048882     
   3.95492155805791        3.55058215182595        1.94149178319124     
   8.14540134612273        3.60490401019269        1.69759858973692     
   4.24330133971519       0.118418091057966        3.84396527894841     
   4.26172129734026        5.69962965763973        5.53108751721332     
   2.05503990029677        7.45270079334306        5.09505117085564     
   7.55746690785800      -3.477993260562778E-002   4.02621181804689     
   7.88800305958140        5.53178240284943        5.21623954565320     
   5.79948748966896        7.78645279514317        6.06445105228772     
   3.65972625839900        3.21340202758128        3.93199519908165     
   3.84776177148392        1.58732574224999        6.49373614285657     
   1.98037384079789        4.12346248210796        6.06692206246572     
  0.294992934656030        3.34492607049852        3.98801501015796     
  0.153860489743473        1.99422375023187        6.54687381710178     
   6.08782538760932        3.50206345922529        5.30492643778351     
   3.39054133478575        7.27998971897456      -7.769688427927675E-002
   3.77709289805573        5.60831099720049        2.26513534921320     
   1.77498340710037       0.400930229215046        2.42290178044370     
  0.315136361531573        7.56830394213785       2.724802214220446E-003
  0.517942455410076        5.96766063608738        2.10691938280477     
   6.42410800818408        7.06978268902907        1.74966201647353     
   4.58858627439791        3.92674172324874      -0.185239451926335     
   4.40021300537816        1.51923950975890        1.68128429379530     
   1.72252194298541        3.47621299026216        1.29222261090460     
   7.39877871039807        3.97247376509180      -0.267279528251831     
   7.56173507174906        1.41681618837714        1.64709081283941     
   6.06874311576775        3.96289018779461        2.15769354006121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.566317307632     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.182136510103866       0.126698520347256       0.524043904801737     
  0.638729334678856       0.225323904285856        1.96451380342545     
 -8.895460861355912E-002  0.507749326700748        1.39258407128903     
 -0.451857669327720      -3.684567764876404E-002 -0.466263968742364     
 -3.970751456738551E-002 -0.972433115408015       2.255565769689088E-002
  -1.32095552587469      -0.247865705513042      -0.330027489518770     
  0.760039983120877      -0.858689672780601      -0.227799853288692     
 -0.607035300036672       0.362437792087640       0.587020179837858     
 -9.859812496538352E-002  0.172061548856691       0.566254852708751     
   1.19354801673430      -0.335991456702642       -1.62106542670906     
  -1.21925269851738      -0.300984517202866       0.120156266102648     
 -0.120577517009168      -0.371234192596970       0.143189843323230     
 -0.206874288572155      -0.286367833363858      -0.528694945252430     
   1.18432274713296        2.27636627925531       0.368680958188993     
  0.393212395603521       0.275965923837516      -0.804394407828303     
  -2.33883074885338       0.228175728536737       0.397675274021162     
  0.433304078384649      -0.345054563642616        1.31876499357617     
  3.564177375378361E-002 -2.886734378105438E-002 -0.615589038018440     
  0.288488676300653       0.677466507050967        1.00703393585344     
  0.785170129965312       0.111721023481173      -0.508046093112027     
 -0.235105433668417       0.330519631542674       0.405889787523497     
  0.983910963061045      -2.571563007258088E-002  0.406518808734073     
  0.106668270421083       0.494587593728539       0.339649287307754     
 -0.952842987916837      -3.305283172157620E-002 -0.808871294963779     
 -0.612023685029285      -0.402254873703161       0.327493552189932     
  1.165887129087537E-002  0.386032261450357      -0.326267288733799     
 -0.251718917361228      -0.919683579538230      -0.509083162799512     
  0.390933478949481      -0.440982035920290       0.275965871661204     
   1.01178943194607       0.870800984602780       0.290306469681253     
 -0.688424565886595       0.754335500443246      -0.493194879436500     
 -0.210479179431004      -0.986430613876184      -0.973338196820782     
 -0.481617609087245      -0.574106824080899      -4.851511111668116E-002
  0.379712655146038       -1.53730680712523       0.341301169910210     
  -2.22252202732708      -0.232363708943330       -2.06860400078770     
 -0.739269237295465       0.392246744840728      -3.936851587122598E-002
 -3.973933126273621E-002  0.654357304327917      -0.746117570651553     
   1.48082596034557       0.125586425342315       0.744921503330510     
   1.81045458964323      -2.886733432114625E-002  0.118113537271471     
 -0.165569335991293       0.782015381556207      -0.317166513148667     
   1.01112344483358      -0.805241198010125      -0.254742891380585     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.48837128378128        7.06503563973094        10.6452068845522     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.215894044652782        21.3609295675139        22.5451488364602     
**************************************************
     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
--------------------------------------------------
  6.563524314885255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16169274927830      -0.107546395145190      -0.267415418644848     
  5.248598326434468E-002   8.04380403215673      -0.338920139974147     
 -4.106475427445269E-002 -4.472659016082237E-002   7.90412348483631     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.95651802005612        5.44482329390680        3.99977001324421     
   5.87492924260830        5.79200956227433        3.53569386201677     
   1.94811648343997        1.51551656497576        4.24685739154081     
   2.02391166403298        5.59187644644945       9.240849355314411E-002
   6.05801560838916        1.86106304169840        3.55402530204507     
   6.19932778649366        5.83391162834537      -0.292306078696054     
   1.86702602011054        1.50143645337201       0.181797691290667     
   6.05717151587548        1.87449815379907      -0.266845381523968     
   3.95584701781869        7.65485627834695        5.59531103471657     
   7.82261917248471        7.69225520688378        5.69248659714154     
   4.13698490397564        3.69468360226272        5.83280864705774     
   8.02941640754410        3.70337743801913        5.65693262166946     
   3.92792900215003        7.73847331789517        1.78622393405683     
   8.08645567756287        7.59325227187395        1.72202287477716     
   3.95611297165455        3.56982602500866        1.93848298513293     
   8.12057237656453        3.59168616093191        1.73123993139844     
   4.21396843527983       0.104342354599132        3.86090931736426     
   4.23094009854227        5.69327640375059        5.50473359187910     
   2.08955223619663        7.44572789133228        5.10298845015829     
   7.56736013258404      -0.106281812190929        4.01199015290829     
   7.87195188231615        5.58520435373257        5.31050950843674     
   5.83074116652691        7.75606101713022        6.08956981038906     
   3.67100199538860        3.15989290021327        3.95573399233040     
   3.82027701541388        1.58131787880365        6.53651133126357     
   1.97069438644773        4.09770349959491        6.08470681155421     
  0.328947215728161        3.37324518438133        4.01404444998178     
  0.172140643753909        2.01188044909188        6.56945502368731     
   6.09367260349974        3.50565072946371        5.33035250093167     
   3.38475235832415        7.27789797939268      -9.066123804774548E-002
   3.77255001934428        5.53605470625574        2.26603058468278     
   1.81260245046323       0.426069389195310        2.41320167091350     
  0.344215052861677        7.54020192667186       4.741067185401472E-002
  0.589421056879196        5.95225000668770        2.15499960988100     
   6.42585215361983        7.14860047321122        1.75896661952463     
   4.58909055028475        3.99653907312373      -0.153593894166741     
   4.43354238516897        1.54796531984115        1.69758263573095     
   1.70306653991972        3.42453726710853        1.29031666630914     
   7.42610955425358        4.00112146545655      -0.241559511113429     
   7.59614166093637        1.41382904728107        1.61264737962277     
   6.12993779734902        3.99751790467373        2.18414727853269     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.323961448114     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.226257943327030      -0.100008893560653       0.882515670355643     
  0.630962591741282       0.327700779153135        2.16526857247308     
 -0.195267825401402       0.532020512883065        1.47067693069282     
 -0.626840271313506      -0.301371734104897      -0.437021320943740     
  3.721564208156009E-002  -1.03078889078135       0.121325350637249     
  -1.32828601042464      -3.485975839261898E-002 -0.405586313481977     
  0.883498322530750       -1.27745041418828      -0.193743887016288     
 -0.626086459590443       0.539351116459811       0.436901524852181     
  0.146232444134739       2.841332394355870E-002   1.06609897785613     
   1.36575605587657      -0.327247350829518      -0.967091814554473     
  -1.19221432590227      -0.342094357315411       0.511582015066043     
  0.564088054473236       0.301593423615445       0.521991336512119     
 -0.736242598281587      -0.180944981273575       -1.34212891438629     
   3.26659173509213        2.39644175448129       2.193604923179841E-002
  0.364794902745547      -0.135246290581857      -0.781247390111723     
  -1.43604540018549       0.359825549151592      -3.491053023151769E-002
  0.800630096334727      -0.272752326532475        1.30032733221204     
  0.233326309912530       6.605790776723629E-002 -0.748074798005525     
 -1.655377014734630E-002  0.799088769555027       0.919282449297157     
  0.642905400718354       0.546936309368800      -0.551379939823802     
 -0.267979424968752      -0.481772431126409       0.158772517728128     
  0.396393807500074       0.277651573166865       0.202944551637521     
  0.339599872997087       0.671496057505261       7.068901652899021E-002
 -0.509181443356242       6.198960778450068E-003 -0.995457191391798     
 -0.574695663891572      -0.256582192678441       0.184175609728334     
 -0.362925073585202       0.238922484929797      -0.442636417489420     
 -0.779795131941564      -0.994550757215983      -0.887867065736646     
  0.246318820709936      -0.598353583952534       5.187469738525335E-002
   1.36639146600546        1.00138075153029       0.739800455753245     
 -0.476665785873265        1.23310978725726      -0.292774231762082     
 -0.282187229713388       -1.20586518026827      -0.860019211560215     
 -0.772653905473836      -0.480970704151993      -0.243512527263158     
 -0.427545000434387      -0.918588391446206       0.143294207404056     
  -3.47356508223327      -0.991587857633081       -2.03035095535074     
 -0.760029059788111      -6.187476205147820E-002 -0.243847765935826     
  0.119424774369423       0.582293849530879      -0.637108845771934     
   1.17007780497844       0.740571233885817        1.14906381694865     
   1.65199383698664      -0.495172870166913       0.101136377262079     
 -0.432952078041823       0.838054666215334       0.103210809443735     
  0.800505239533332       -1.02014635097080      -0.226383850934468     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.642288161925302        7.33864991985620        14.3283051141278     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.76022633101475        20.9062774070488        24.6343170175150     
**************************************************
     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
--------------------------------------------------
  6.563524314885255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18013559219168      -0.131216669918238      -0.214018940929264     
  5.193887570201836E-002   8.05635693792462      -0.217538919331661     
 -4.076155733718265E-002 -4.439635647923344E-002   7.84576428926026     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02195029723441        5.52973682814491        4.04622339188010     
   5.94206219580103        5.89885710907500        3.69300557348498     
   2.00315671535089        1.55526543803520        4.23476155504759     
   2.02719268334523        5.64914516386832       0.155357438461587     
   6.02454912762408        1.91367244284867        3.54995714413638     
   6.28564586781394        5.79331571364593      -0.270618333896332     
   1.79302215797214        1.57936698524601       0.204328106516940     
   6.03432646868117        1.77518904442940      -0.169512486902925     
   4.02183698759267        7.68443986070018        5.76476208574868     
   8.03454793988594        7.60662319044644        5.61668311146928     
   3.93129937536376        3.72467348491790        5.95520492029037     
   8.01771508463106        3.64201564763436        5.79780947534303     
   4.03161782696655        7.77389935033589        1.90847246026383     
   8.17896433392599        7.61128748961331        1.90866413819804     
   3.99527703169924        3.67464213563056        1.88577931651968     
   8.07712001196289        3.54992531455352        1.92356035393883     
   4.38625494790145       1.248636965143301E-002   4.06733581835227     
   4.15914613627952        5.74588532596909        5.20862599023986     
   2.03774443506296        7.65120584572877        5.53332887629149     
   7.75906376257750        7.76830897225598        3.73981791990559     
   7.66705639091956        5.65088628198955        5.79482949355698     
   5.91248598133547        7.80863879219721        6.21706462622616     
   3.86681712953330        3.09743329187795        4.02158014943604     
   3.63996167081957        1.54502301636511        6.47534254277839     
   1.77419585937148        3.90542588281188        6.25708289687307     
  0.343317335765579        3.55903745212803        3.99322379002682     
   8.08490585587462        1.39354578403985        6.00546394135559     
   6.07683118314742        3.33378588782185        5.58734580045696     
   3.75834552401146        7.47535657359017       0.104486104560205     
   3.66856540024618        5.53534323936309        2.32369139068739     
   2.09999915124564       0.158950679829761        2.28636858956972     
  0.251324354861893        7.42051917990606       2.885668844675639E-002
  0.538215109637937        5.74887089120353        2.27902709363428     
   5.67226620849021        7.29577557955727        1.52124337283180     
   4.29574490733816        4.27453189569680      -2.599446516647709E-002
   4.67204641101471        2.02013876437363        1.66415602241974     
   1.91854142674276        3.42276214846032        1.84050747021132     
   7.92959077616863        3.90199413620460       9.743188148475268E-002
   7.64678687157347        1.63810913892103        1.63681493649895     
   6.28387266218172        4.02757666135073        2.46942900817404     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.934904991438     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.000969499905859E-002 -0.340249871147940      -0.308063375269528     
 -0.183798401121845       0.464370145795276       0.195493873753849     
  0.208710530398907       0.502742643322313       6.098347659884407E-002
 -8.698149525731741E-002  0.450783646778178        1.05377974442730     
  0.168641264471000      -0.936103731477006        2.03027635865187     
  -1.21414100256718       0.321583223142763        1.02777633342313     
  0.350313073728314      -0.720342467044444      -8.955212606794954E-002
 -0.130058978094801      -0.164312757774597       -1.06625710194899     
 -0.479004181916581       0.538689320816227        1.22291169991076     
  3.115422214142800E-002 -0.712260830532567        1.36259817254242     
  0.718363313201414      -0.857495109656763      -0.720122803884981     
 -0.157705040842526      -0.743399920221701      -0.259282701621315     
  -1.95167024048971       0.168193922729723       0.344222060787076     
  0.440079332633350      -0.233700744986159       -2.10788768863702     
 -0.428914318008491        2.14315329494753       0.992409725737475     
   2.01854626934693        1.42881086428340       0.248314495934213     
 -0.205432217137450       0.406058228391207      -0.644625199173526     
 -3.938494401943970E-002  0.155502660362010        1.27150065802385     
  0.183671035640813      -0.717084088547676      -0.394380836207307     
 -0.407579107245930       0.110431366385588       0.522688260359739     
  0.565450502320601       0.396490342632678       -1.88230916039732     
 -0.111161869231028      -0.467570985625906      -0.351452487728236     
 -0.804346547942621       0.509327205330661      -0.349476778239562     
 -2.776850144561718E-002  0.373293594363248      -0.204277238759760     
  0.702227903427498       0.133334010621073      -0.177520492338816     
  1.908876394060052E-002 -0.709040208941182       0.682413256820862     
  0.959980764860135        1.10051710267520       0.604418217221559     
  0.224144690155806       0.309672705458619       0.671312068426729     
  -1.57803664963282      -0.439197498244216       -2.27253743887942     
 -0.392473075691317      -0.291782389540259       0.253023082339617     
 -0.729075922224466       0.806222041759316       0.707133452984088     
  9.827267328914234E-002  0.821839304987421       9.578395531051405E-002
 -0.914408786051062       0.143206801369009      -0.385304124766834     
   4.57707032679708      -0.711559210552015       0.592626469104344     
 -2.265252803910463E-002 -0.388233642705209       0.194274322037543     
 -0.680742682364637       -1.66653457507690      -0.443430098356001     
 -5.238445618551718E-002 -0.683076661276371      -0.639440511949417     
 -0.737465267947619      -0.257661210413824       -1.27420565680215     
  0.468768721725715      -0.341740033571384       0.380397623617439     
 -0.395987192219599       7.828290016240153E-002 -0.934485488882675     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.5963375829006       -16.0326902914998        21.3016113198604     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.77134928478639        13.1662174244518        14.3958489677024     
**************************************************
     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
--------------------------------------------------
  6.563524314885255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18369396021948      -0.136664380543204      -0.203608314009384     
  5.184321265095534E-002   8.05864477708487      -0.196201515446441     
 -4.075673043677053E-002 -4.439109915372190E-002   7.84483520987456     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02938666470318        5.53904985048285        4.06415016708214     
   5.95059064541783        5.91621923612328        3.72941080758583     
   2.01085838446705        1.56434253588509        4.24055295087762     
   2.02629140071384        5.65471596659038       0.171695264653029     
   6.01947650314332        1.91530226343587        3.56796871727176     
   6.29105254869707        5.78462557675744      -0.259782848033106     
   1.78808678847513        1.58615319533119       0.210654497421151     
   6.02977532745399        1.76217172105997      -0.159138342548965     
   4.04003831810967        7.69067211091255        5.83204551025046     
   8.07529414600970        7.59115182382593        5.64625614457122     
   3.90193156269022        3.71554754222974        5.98586759282100     
   8.03270577374257        3.62585842464290        5.83400727751567     
   4.02933959659430        7.77829582411430        1.93110791116800     
   8.21270681849161        7.60452056650148        1.91210161282658     
   3.99933921802093        3.70189036551155        1.88607974689675     
   8.12319910500254        3.56345816560025        1.93935266856554     
   4.43384588358084       1.717501312126311E-002   4.04251762992304     
   4.15942826767585        5.75657866513422        5.20920323240364     
   1.99524302355383        7.67452875119177        5.61116166285646     
   7.75769605403115        7.77128227355863        3.73471356401701     
   7.65847339639584        5.63172013578770        5.77123276611989     
   5.89879691265642        7.83051684082312        6.22217507423399     
   3.87157006573532        3.12345157974806        4.01677152582300     
   3.63217183281419        1.55559025849223        6.44176117116670     
   1.75231632822120        3.88688818303955        6.27915343005978     
  0.340731653251060        3.55509573859362        4.00584103923163     
   8.04781893291945        1.30381974092345        5.94839233596576     
   6.06805940569844        3.30239193762089        5.64949590804935     
   3.78896826086843        7.49042599723050       7.565460250535573E-002
   3.64219328491372        5.57214730728507        2.36415573353125     
   2.13845379858379       0.119916862896685        2.30318797234216     
  0.215059000805509        7.45056715212387       3.040479472733888E-002
  0.451722092816158        5.74616511167060        2.25347829738582     
   5.65841080253530        7.29986811489347        1.52565418085327     
   4.24109619273753        4.28233542615445      -1.969643968524133E-002
   4.68784346896290        2.04606730524823        1.62880170249221     
   1.97343252440731        3.42043684291677        1.94683821138439     
   7.97427827529068        3.85084349027647       0.123152944967866     
   7.64295145040524        1.64962414253392        1.67474438484976     
   6.21219559989421        4.03155514038763        2.50971629871229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.631667120273     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.218496741744146      -0.319225717707443      -0.465836405367901     
 -1.974873406213139E-002  0.426397005644122      -5.786973364828706E-002
  0.167514746560653       0.516419549622575       4.745365073194350E-002
 -6.487018676669865E-002  0.570954323689857       0.952982393922977     
  0.324876222657016      -0.815700922376717        1.92311847001917     
  -1.09674826039830       0.380033023475249        1.02596627011848     
  0.399214646927306      -0.699353682386441      -0.181253837691767     
  0.170547788282684      -0.208490426670270       -1.07322190406680     
 -0.930132524753258       0.520553929944455       0.499486612119402     
 -0.430620726484215       -1.59961495598190       0.662908923916468     
  0.961095793649604      -0.888463473397186       -1.20310871203372     
 -0.688869656061353      -0.751871939658259      -0.519129130053377     
  -1.35324764939471      -3.248064496286029E-002  1.301472250472701E-002
  3.157769069883125E-002 -7.072933334559929E-002  -1.71520313015941     
 -3.374354771718140E-003   1.88392234898299        1.47115137698238     
  0.900696647235970        1.10304080474066       0.901690939402336     
 -0.533927544538485       0.376020581389735      -0.245691112885583     
 -0.276838180257326       6.977092595962953E-002   1.53880882163100     
  0.640874195860233      -0.878466719274247      -0.529429918652981     
 -0.179021037739076      -7.661807135431123E-002  0.433243452306169     
  0.546078641539814       0.527544987417636       -1.39670840859359     
  0.177661434399413      -0.803761996318591      -0.237923883954678     
 -0.915660925200051       0.425846780520837      -2.710950132853909E-002
 -0.210891053086959       0.473196727625487       2.190180015060937E-002
   1.15300938518372       0.164684309548207      -8.091593590649142E-002
  4.402588090188661E-002 -0.553601270939649       0.826304086355954     
   1.19530716544857        2.62613804121918       0.930340922162982     
  0.260122150646246       0.402492957030945       0.712754942403683     
  -1.74273593603548      -0.433935246762432       -1.69204362318726     
 -0.417310114580480      -0.498597720096529      -0.121659570221669     
  -1.43433805080275       0.964856482200812       0.513456018212417     
  0.341037634232751       0.613007165166348       0.440951959701557     
 -0.326004868959601       0.225960658636552      -0.151164163635368     
   4.67524889661960      -0.839707395461660       0.405978408076188     
  4.697750456158516E-002 -8.746260713961244E-002  0.328163661296177     
  -1.11071567107793       -1.45151949648512      -0.148529670378114     
 -0.173740367924171      -0.682700303690632       -1.07821020318958     
 -0.658016067652363      -8.590455283046697E-002  -1.71524850229936     
  0.722274511781830      -0.626226873026336       0.176908666720402     
  3.601232311765701E-002  0.112435726199788       -1.16178604293199     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.2559629312220       -15.0448829468747        15.6363326161251     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.65952821009880        11.1480754730633        12.6885318375036     
**************************************************
     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
--------------------------------------------------
  6.543083433334898E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19992508215375      -0.153518852572311      -9.978812947462762E-002
  5.116209014912761E-002   8.07530177380506      -4.382953005404232E-002
 -4.076857062649415E-002 -4.440399515976170E-002   7.84711420371242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.05155995963395        5.60049753621280        4.20320117313900     
   6.00039069378617        6.05634891407185        4.00764675334667     
   2.06127955734285        1.65483896036086        4.28148316637006     
   2.00029683527796        5.71707596395729       0.332949270831681     
   6.00582214053069        1.90766684158561        3.79142628527142     
   6.22920324525445        5.72018508589394        7.73049483741007     
   1.77039997741889        1.62995250901554       0.240929980883724     
   5.98565700824174        1.63281008090064        7.75407125275102     
   4.02164884007249        7.77895671755426        6.15923426680857     
  4.661767586765814E-002   7.63836840429951        5.99189920472274     
   3.84853946692879        3.63619472267075        6.06493554871571     
   8.09055871863068        3.44825204897560        6.02633553011424     
   4.06083276800107        7.77321577632965        2.02243925391829     
  0.115493642059132        7.80212690091235        2.01324147639621     
   4.06524823167629        3.93573168042916        2.06820406063052     
  0.211131611359422        3.83683779443969        2.23545959756294     
   4.40626561961452       0.124116040778578        4.01600452070875     
   4.03323144648358        5.77163509541338        5.72968947738535     
   2.05990687220331        7.50455043592024        5.89254885842707     
   7.81798422838177        7.69933172527784        3.86736815658592     
   7.81180813247496        5.65431304934526        5.51695519492718     
   6.05253546307214        7.65475134617081        6.32977466207095     
   3.71879877971873        3.42203795797546        4.21577747531730     
   3.57780752409848        1.74605552743737        6.32244815432073     
   1.85301306418259        3.88038072659285        6.36375240354753     
  0.252110873678973        3.47318370673057        4.22330304216941     
  0.156824129127091        1.68396349132896        6.13219218573275     
   6.11342845249827        3.30433108492172        6.14874845311973     
   3.47796804346786        7.42934987498690       0.180575764537072     
   3.46459827144955        5.78931770946519        2.41788387195430     
   1.95684803994088       0.130738564222827        2.42613881890542     
  0.190231707118739        7.75193240722030       0.158918556193758     
  7.853871734337961E-002   5.80815051892223        2.12590128754139     
   6.18470133403191        7.21241972457932        1.70620064766234     
   3.98922587231359        4.41515918806733       0.127412268283542     
   4.31166624683194        1.83328785166468        1.58694715398740     
   2.21270905123919        3.25556916167171        2.07620348421320     
   8.09138669257962        3.62863551347970       6.504300737350932E-002
   7.90809906587122        1.59599214959251        1.93374826142827     
   5.77397032191044        4.14310076674725        2.39341046921241     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.533785602835     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.483368182936719      -3.142085950942031E-002   1.05752378175533     
  0.104524325312302       0.107405513844260      -0.947570726025995     
 -0.784234282885511       0.121935464572174      -0.687111286057361     
 -9.456428639697433E-003 -0.767987403766750      -0.817431154390398     
  0.539627754298039      -0.118147136071872      -0.466491034065287     
 -0.566629043650410      -0.878341780003191       0.995940898668073     
  0.854706338729319       0.651832853986665       0.533249648707005     
  0.677829290864714      -6.249984628773655E-002   1.20684097208320     
 -0.695869139970709       -1.09211286254094       -1.14693815918389     
 -0.617047944874788        1.74656336042530      -0.995455562085304     
  0.734169086897722        2.19526727224900        1.43221508005445     
  0.960547000377241        1.15140709706805      -0.414704157903931     
 -0.325879654379550       0.599458483596917      -6.988361686244028E-002
  -2.36550341950392       0.286165354110877        2.36869097653428     
  -2.87898787267671       -2.31154978212045      -0.266957390761643     
  -1.26066947593191       -1.34103873094145      -0.630075525553992     
  0.197565686056820      -7.998812039700907E-002 -0.606266331141453     
  0.824284166936041      -0.546965949425741      -0.926881810057848     
 -0.159032688472214       0.244422861085995      -0.953222436181853     
  0.155314625856453       0.576493583649460      -0.103981518551333     
  0.244614522545119      -0.874300238049972        1.23084398575772     
 -0.754959489702043       0.746430830756567       0.113510839394378     
  0.490647739526556      -0.145058447074795      -0.517338779273593     
  0.519255330232356       -1.06547201767057       0.585181312967837     
 -0.520002959423345       0.458301871155327      -0.482910167091364     
 -0.318404309244007       0.414078622198267      -0.973105035142835     
  0.110659249498606       -1.56136889290603       0.377894363371245     
 -0.547859687450298      -2.674759264262226E-002  -1.15280358093781     
   1.26726523806869        1.18385115738725        1.19807703006447     
  0.274232996241425       0.259472322804950       0.358126268227115     
 -1.382299718918526E-004 -0.217355967976687      -8.770848313506850E-002
  0.662154320224483      -0.485824770674794      -0.189503249682000     
   1.41000686410503      -0.568989794856338       0.167005726255678     
 -0.936232029492002       0.567823568404665      -3.739211753757136E-002
   1.15054931222767      -0.671406097004660      -0.606778749356128     
   1.39662273041739      -0.473940363283072       0.273409813201056     
  -1.00665438448876       0.984749846688184      -0.388443582602529     
 -0.408058925506690       0.481708986019893        1.15396208737682     
 -0.795639277908116       0.486750265999755      -0.252248472964051     
   2.87743354138977       6.268244333827389E-002  0.676136784003689     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.8302479072141       -32.6364271046049       -10.7355465220762     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.97785403076423       -7.75882622695126        5.66411132979733     
**************************************************
     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
--------------------------------------------------
  6.543083433334898E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20054816867869      -0.155116749199602      -8.184457513613741E-002
  5.108535635167181E-002   8.07707513325782      -2.678976819360227E-002
 -4.077947841872653E-002 -4.441587562419811E-002   7.84921373013743     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.04834326054790        5.60843165287961        4.22510243185679     
   6.00428972596744        6.07916954227554        4.04030632346900     
   2.06304951691437        1.66701200095643        4.28700800088184     
   1.99404428636832        5.72598910028734       0.351031831426525     
   6.01058811656411        1.90466820142059        3.82502960890998     
   6.21969123333943        5.71646681724387        7.75843295704473     
   1.77281867755525        1.63727950610065       0.242019302248857     
   5.99198072293221        1.61850817992072        7.77278633029931     
   3.99867119385216        7.77922143244654        6.16484111312046     
  5.598437830147080E-002   7.65660882115816        5.99563000042585     
   3.85590013290755        3.64601795276436        6.07761840967334     
   8.10743799847247        3.42933674666434        6.03334458687398     
   4.07473765231201        7.77857046920460        2.01936210526628     
  8.926885682667449E-002   7.82426269356222        2.01954675207220     
   4.06001880553369        3.94240985849195        2.10535473368644     
  0.229218209140294        3.83260222458729        2.24443293355617     
   4.38541066725395       0.135244194137705        4.03140806999599     
   4.02461737475410        5.74899016918733        5.79394000701140     
   2.09109997827740        7.45007656182712        5.88192445853716     
   7.84176564048854        7.68759989957369        3.92415241563030     
   7.85622519995811        5.62926112037194        5.53788870624866     
   6.09102072815338        7.62537209041460        6.35569416294488     
   3.70434290233891        3.47548802146906        4.25398321109189     
   3.59756330507072        1.75265744905181        6.34014949795106     
   1.86996109800186        3.90500506167277        6.36165624589348     
  0.211925877192992        3.49159379454411        4.22976676498740     
  0.242758327569293        1.69619153233162        6.17823954279179     
   6.09871245949207        3.32134808062952        6.18237835464873     
   3.44556433433114        7.43972673105247       0.309729164627065     
   3.47030435223852        5.80108978588404        2.40890592334057     
   1.90677929420373       0.127489004461487        2.43292529501630     
  0.232684256220482        7.77634819113403       0.131068699540311     
  9.891360027312777E-002   5.80740824760051        2.11584204462343     
   6.20646302345071        7.22618249439323        1.73183437898261     
   3.99955903045306        4.41620337840070       0.146954166339824     
   4.26378942131946        1.78721640737967        1.61732943211044     
   2.19083032693427        3.25354389837347        2.03011316684172     
   8.08879895327567        3.62374055106153       0.118579479700461     
   7.94877872716541        1.59782513458112        1.95185576094831     
   5.78970231545643        4.15748668019697        2.35757545588810     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.424648514076     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.473376989124972       6.378191431714149E-002  0.992588792483578     
  0.200212504548391      -0.168531809905051      -0.797988570160427     
 -0.628979492516481       2.487997053256742E-002 -0.806693720945663     
 -2.587147587175393E-002 -0.938517319844099      -0.874802181749059     
  0.340251223951123       4.841719896751686E-003 -0.559212248062384     
 -0.476925907392352       -1.22541235599485       0.879728989810904     
   1.10006695952805       0.646960984268952       0.765053167757737     
  0.486389219816212       0.135019783139692        1.16152600528169     
 -0.196643051185391       -1.15407396746470      -0.541084545294036     
 -0.420885319337341        1.18947986801557      -0.778356685411706     
  0.688199542239585        2.34652110526455        2.10598287996969     
  0.759109972627621        1.76182341524743       0.418474825594094     
 -0.521447678233029       0.714819259692753       0.989342856670763     
  -1.77924556696541      -2.156403795128761E-002   2.05638438932047     
  -2.62646292401368       -2.24273531092283      -0.609474531352020     
  -1.45313800947271       -1.13004567765162      -0.790154353669686     
  0.441073795471865      -6.978143566220832E-002 -0.704133784224631     
   1.04647277545740      -0.358719498384205       -1.05522692399296     
 -0.676012562412356       0.547664622653560      -0.821179136555805     
 -6.536114904621856E-002  0.756283346950580      -0.451779724959759     
 -2.525057528780079E-002 -0.688819445693359        1.12693235047800     
 -0.942892631762014       0.996088329371369       4.300293146656413E-002
  0.432332396898433      -0.431843280307920       -1.20870173095711     
  0.477181264147165       -1.07080748141228       0.451897877704784     
 -0.570126623398210       0.293687717543531      -0.541706678481900     
 -0.169541819592029       5.123791129462482E-002  -1.11012393496780     
 -0.223734721492342       -1.52031629036157      -9.745277907422750E-002
 -0.350291157044403      -0.364511683829418       -1.16421914648334     
   1.30963429499097        1.25082581334241      -0.714029130699497     
  0.259984122319201       0.654391496737029       0.700748525081489     
 -0.359897380856404      -0.229240116114591       8.301135104252505E-002
  0.387501051882278      -0.545926405269988       0.661018013214489     
   1.27121874471675      -0.258393648048151       0.235573314536878     
 -0.447254081327589       0.721236600476959       6.728704784123956E-003
   1.11495752529303      -0.778107924445127      -0.586683394851164     
   1.67583194334820      -0.676265211628939       0.222507895000792     
 -0.593954376138825        1.13590149739301       0.134274138750462     
 -0.402302641461769       0.364080895901169       0.429359340828160     
  -1.10337235977624       0.265611533340554      -0.130304077845736     
   2.53703988237830      -6.064178886744053E-002  0.862744184650601     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.6081495189636       -34.6006055742742       -11.0909236215192     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.844972119889949       -6.63935863977790        4.92052478072155     
**************************************************
     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
--------------------------------------------------
  6.543083433334898E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10406030493269      -0.169024787503208       0.120573029216383     
  4.998169152017836E-002   8.03771990265150       0.139001384457265     
 -4.099437607147447E-002 -4.464993618081017E-002   7.89057712348563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.94359274111894        5.49765006380496        4.29833047030104     
   6.02926665140011        6.01793666597558        4.26064442887737     
   2.02929381738017        1.84494766970546        4.22765056381630     
   1.92323582847618        5.78338521943948       0.431507571200443     
   5.97449536195779        1.89991549864329        4.14624188096608     
   6.09054514278596        5.58187443515667       0.405493910975473     
   2.16857449727472        1.75318547419442       0.256493288491909     
   6.01206589534574        1.50649651600824       0.199019925209626     
   4.04711476832724        7.86729245092222        6.28968910700725     
   8.04946575781393        7.79089457308937        6.43672096861500     
   4.15614238684725        3.67062793978645        6.07495121091182     
   7.98766087729673        3.73340976590392        6.16637597461192     
   3.94785785115242        7.84190500612179        2.34481195393727     
  4.802172286015181E-002   7.95734752503133        2.24192778181719     
   4.22413613635650        3.74794513931065        2.26928604353862     
   7.72527326102951        3.83394327432906        2.25103648509158     
   4.45303726441181       9.164948462635317E-002   4.01164042729978     
   4.42244714225169        5.57129569722792        6.16960253233258     
   2.01139360655798        7.53194190916651        5.71988288654517     
   7.72757147929968       1.812909217285704E-002   4.19508228502874     
   7.86268043356012        5.71774707010974        5.94884111590437     
   6.00390315464451        7.84727030451391        6.63274445027825     
   3.76814710559856        3.54456620418801        4.26388501264405     
   3.59817792170964        1.81056637446422        6.19191863385267     
   2.18135143725946        4.33982289861448        6.57129873071831     
  0.383773169119269        3.75952992410297        4.21757805658694     
  5.883911643564063E-002   1.78148539687456        6.61442012404726     
   6.10696928256457        3.40928839810870        5.95108945046517     
   3.62775188010848        7.57824382016082       0.442749571376705     
   3.67266550723037        5.69610236698273        2.55852280763581     
   1.92035131400825       0.436975987901193        2.39937615291414     
  0.289109418360815        7.87085927892747       0.445450237036316     
  5.813461481980058E-002   5.85845409914235        2.46672788287180     
   6.17638187237687        7.32055550506135        2.12258948622698     
   4.65359212680896        3.59094607617100       0.310081414596203     
   4.34221909071263        1.77987248556711        2.12194378478580     
   2.41058784815483        3.53513547623949        1.79435419860607     
   7.84116782630596        4.18255556470832       0.336675485138768     
   7.54813531359127        1.87395362432107        2.09433886266579     
   5.95611269429595        4.22772850782798        2.85194985926019     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.935931475411     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.272125261833841        1.60695859194035       0.582427580275732     
  0.429660493645640        1.30908903346769       0.891487573287852     
 -0.638384097730255       -1.20563948657830      -0.295513765581277     
  0.328271482733508      -0.259439584367425      -5.455501486460973E-002
  0.878670349095899       -1.41624366910852       -1.00063278509775     
  -1.03933539275184        1.69640278396464       -1.22497662413354     
 -0.833777404202592       0.588283162670062       0.595921242923865     
  0.741495883853356        1.00473706833291        1.19116776769262     
  -1.08109028843768       -2.06208856861987      -0.912754202765363     
  0.782327125232662       -1.43434167993637       -1.52039454050982     
 -0.635443503431869        1.65843579176421        2.94467118154192     
  0.925854074433370      -0.128937779932320        2.11931752513697     
  0.891541030622519      -0.805958273014953       0.330099908446460     
  -1.09960540110395       0.508658381081823        2.35131175886075     
  -2.57817976346082       0.153365833597858      -0.613062295405846     
   2.86435705302313       -1.23774401182199       0.807349393709709     
 -0.555540620818422      -0.789520160171385        1.23560906828932     
  0.660053913376342       0.146460232273160      -0.416349395430124     
  0.449144361666426       0.682410618350840       0.655009271174398     
 -0.304165389485676       0.422545845344066      -0.287022377665681     
 -0.313060207791323        1.39858071810234       0.454347004330895     
  4.128273553497720E-002  2.010277864167619E-002 -0.119254720287794     
 -0.281294846007716      -2.510311284633190E-002 -0.804135276947393     
  0.282973615815714       0.396593956796228       0.411778962855828     
 -0.619368533814722       -1.21080050381966      -0.742121652325532     
  1.423619684791161E-002  -1.29876184870568       -1.06321405433504     
  0.638320194127780       0.444822135544525      -0.773812099481159     
 -0.981126384396256      -0.474359831798768      -0.206685445212460     
  0.135576574000614       0.795483707704802      -0.277702761782468     
  9.723918327501527E-002  0.826348233663981      -0.364231766588167     
 -0.423526816121718      -0.426211103508812      -0.255721032896838     
  0.788388611782926      -0.970204143174317       -1.27710365598928     
   1.29021527198440      -0.366468226556036      -8.079735644345933E-002
 -0.448004695802504       0.384900591347992      -0.778567510450175     
  0.303878724394188       0.664738717390290      -0.494250963307240     
  0.792888109770956       6.071683475918708E-002 -0.224909860512131     
  -1.23857160092711       6.270648136978110E-002  0.168176348332102     
  0.484720897656877      -0.606693638409550      -0.383667455528639     
 -0.399285829421630       0.747660742715839      -0.114076529960739     
 -0.659021733842512      -0.915109225231948      -0.445912683037191     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.589370693437772       -4.85188273676708        3.19528279739103     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.40783718715903       -15.0233730717821       -19.3448059409549     
**************************************************
     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
--------------------------------------------------
  6.543083433334898E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10615455315861      -0.167612699484097       0.117186498111377     
  4.999917524265350E-002   8.03909956567741       0.137299465952545     
 -4.101521477410335E-002 -4.467263311711366E-002   7.89458814660671     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.95064386662034        5.49336387047720        4.29084935962901     
   6.03187419467714        6.00286179658740        4.26010356842000     
   2.02596295958621        1.85191526462009        4.22990606251266     
   1.93302746975012        5.78209207414235       0.427520661943770     
   5.97586758271809        1.89662980997637        4.14427586869183     
   6.08388729992561        5.59730246485533       0.405299617007245     
   2.18612196502704        1.76688109763493       0.235504339435776     
   6.01194330071284        1.51390311701014       0.198882891963189     
   4.04523800007285        7.85916384056748        6.29813419111947     
   8.05411516938383        7.80574574170113        6.43669030848214     
   4.12437251977051        3.68289204773890        6.05672995701228     
   7.99315847621829        3.75517221276025        6.19462439011309     
   3.95052765000896        7.80760309553803        2.34511953330229     
  5.730030378865606E-002   7.96523970034206        2.23290797556115     
   4.20710300566025        3.74685282176785        2.25687021983157     
   7.74861830196791        3.86714890462303        2.26157279445710     
   4.46368694902631       0.129404333471626        3.98058115188946     
   4.46346940161715        5.55971648578940        6.16565179594630     
   2.02507163607988        7.51362500260659        5.78986597047819     
   7.81099222913883       3.956906204422371E-002   4.17085299082002     
   7.89320092001001        5.71265046584554        5.89300041114438     
   6.01841360544347        7.85187948242139        6.61522453593928     
   3.75342958511513        3.55150105674930        4.26729308510183     
   3.64658977540990        1.84696582303311        6.18252487289341     
   2.10671210011947        4.30840132598714        6.53965169697226     
  0.397458621747896        3.73304534451643        4.22024450158025     
  3.432045820786845E-002   1.78765154016137        6.63737487860190     
   6.09136862913399        3.39075974160068        5.91611296404622     
   3.66555488850243        7.62673612668598       0.462241064332646     
   3.64385691928922        5.72723066719265        2.52531976331640     
   1.91678541033964       0.382844386880092        2.47642913661743     
  0.295829804497322        7.88168264026503       0.417589701651345     
  3.986445574282518E-002   5.90598104133187        2.41353955377395     
   6.16943569937564        7.37150158946083        2.17081000733116     
   4.67132811101291        3.54383589455525       0.313111058946812     
   4.35194305689152        1.81590777326827        2.13117263264359     
   2.44479774602621        3.55211630108954        1.86396354151109     
   7.85986545372305        4.21709456934914       0.326529469428296     
   7.57079356332510        1.91220871287307        2.14136860713801     
   5.92906797831276        4.19468953828520        2.83933615956229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.865454930674     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.660472114694099E-002   1.68148193159135       0.574223980832289     
  0.555644551086382        1.30801883701731       0.753307364573390     
 -0.686565761776426       -1.30581504043582      -0.386297450359139     
  0.238066913896216       1.767531944868380E-002 -0.182566843696579     
   1.00983535035989       -1.34210993936341       -1.14484069944399     
 -0.940246569498812        1.53104125446019      -0.988256538425083     
 -0.749201753729039       0.473218904594865       0.852320319912050     
  0.735843733759777       0.907324429734527        1.25200787749472     
 -0.916411055976710       -1.72407820916000       -1.01883929547218     
  0.807672347319365       -1.42488286305006       -1.71057737165499     
  0.107996134423794        1.43677091640975        3.13628181882977     
  0.723071911089159      -0.405893237828155        1.38644857257852     
  0.883610613042935      -2.045629825678015E-002  0.505704320480877     
 -0.996319071952174       0.768198172660896        2.45021912198146     
  -1.74906564638856       8.755733746590466E-002 -0.257763582705047     
   2.34940758890911       -1.45219153412160       0.827056443794800     
 -0.747208506917487       -1.22764318158714        1.68070529297715     
  0.250296407991575       0.358442153127079      -0.236955347930280     
  0.504182944264649       0.653007031454197       0.635877639250132     
 -0.573050975019532       0.311751940502918       5.820179091123867E-002
 -0.506599683935492        1.46183575323783       0.478548729051138     
 -1.110953485729947E-002 -6.643920696185257E-002 -6.965670885878113E-002
 -0.332944191360726       0.247809419537973       -1.16628410798271     
 -0.132518567993069      -0.325229337242810       0.561891606688326     
 -0.141776460377126       -1.02050776037838      -0.364063772780662     
 -8.145232877016997E-002 -0.848021974679764      -0.839343465285623     
  0.813407269017596       0.557490980916933      -0.733833911738500     
 -0.597511651577105      -9.686905031516303E-002  0.164918710576118     
 -9.250285049144286E-002  0.559521881022121      -0.612575181384518     
  0.283601783016997       0.552452033708801      -0.356101977874673     
 -9.951075445449810E-002 -0.311086609092959      -0.927340157761760     
  0.817329619978265       -1.00752155290803      -0.743800694378061     
   1.27198185790077      -0.794929888241323       0.120111660897817     
 -0.420272076874575       0.129219706124090       -1.15052380423471     
  6.735524937162563E-002   1.17612934790316      -0.614838159637900     
  0.607496021002799      -0.325153611650937      -0.244650745768756     
  -2.31117209999652      -0.207217970587951      -0.542313485411075     
  0.340285378567379      -0.551791400929890      -0.263798458256439     
 -0.311752022325653       0.582442723264831      -0.513190622281572     
  5.015509853581952E-003 -0.375486336822750      -0.359218961407507     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.745268135888716       -4.20701635243128        2.32989254907933     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.538676735683382       -13.4210008359236       -15.1193819511212     
**************************************************
     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
--------------------------------------------------
  6.543083433334898E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10904656259305      -0.166570086925214       0.109252227831360     
  5.000883993111260E-002   8.04036414328295       0.136972271897016     
 -4.103546203119432E-002 -4.469468586736530E-002   7.89848532858511     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.95689879171289        5.49083036181650        4.28354624609425     
   6.03695671831906        5.99012815808397        4.25857024554973     
   2.02125153010672        1.85648698398640        4.23062977579547     
   1.94397103441059        5.77983406533219       0.422416471754917     
   5.97971973647934        1.89114110490391        4.13861784228504     
   6.07628151739660        5.61548484653926       0.400852733085951     
   2.20261930011895        1.78244490929795       0.214957943854601     
   6.01340548608634        1.52393003179217       0.197193117761730     
   4.03898723443562        7.84473343365250        6.30087878303518     
   8.06126794113900        7.81381564663791        6.42593855764438     
   4.09300178540907        3.70296137420929        6.04941774419053     
   8.00178673943255        3.77708887031237        6.22574421049359     
   3.95541341183026        7.77471884022293        2.34824287711296     
  6.330737423087522E-002   7.97734406829210        2.23812405044207     
   4.18468908728210        3.74656464222785        2.24121519707962     
   7.78307825335386        3.89353155903440        2.27299633171223     
   4.46417428145132       0.150748675987532        3.97349693084984     
   4.50954382029145        5.55466355782441        6.15735292915891     
   2.05133729315900        7.50715263421879        5.87262555032382     
   7.88771467456376       6.498786542700405E-002   4.14575888084025     
   7.91645331954892        5.72000029357927        5.84217645292314     
   6.03108554429094        7.85191383939490        6.59330091238047     
   3.73191814993759        3.55717441326514        4.25133185391120     
   3.69362614302422        1.87110797446592        6.18352971481066     
   2.02704374811689        4.26269160246316        6.50277252312700     
  0.407807271196724        3.68555008874743        4.21470356436068     
  2.690625049618706E-002   1.81293490269443        6.65039442371401     
   6.07062340056896        3.36634742117761        5.88259417692616     
   3.70156516049535        7.67952162070220       0.479142226461336     
   3.62238371260836        5.77227641871642        2.48713921717624     
   1.91820415308443       0.317061639154634        2.53878343252470     
  0.316131608112075        7.87618319885231       0.376071660754314     
  4.167538834005032E-002   5.94391231655079        2.36753416737898     
   6.16115918607676        7.42633188466643        2.19738487499340     
   4.68879398559482        3.52023164297546       0.305576418823234     
   4.36701978935039        1.84861452301246        2.13328868690604     
   2.44127855389816        3.56359462248511        1.91879433029827     
   7.88594123995627        4.24295709845556       0.303705736846104     
   7.59397405150847        1.96042006287379        2.17231769989520     
   5.90287507433467        4.15747745166254        2.82168154105327     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.843297528809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.261404386510517        1.63477437268315       0.541199720758772     
  0.635434998818298        1.18738131189446       0.631417371592257     
 -0.694177720565135       -1.40080732634627      -0.385221487084270     
  2.593174132578577E-002  0.321379025860330      -0.300988985797221     
   1.09278607956833       -1.18459451655988       -1.15236594307363     
 -0.665264389790074        1.34997300470085      -0.818365220757176     
 -0.791858040763966       0.282382729636631       0.826900343560447     
  0.782361885183564       0.740389600209543        1.09113109679158     
 -0.610207624404211       -1.37302453028503       -1.01013439592352     
  0.849729959386662       -1.15770035120822       -1.73572390592056     
  0.647924434830166        1.00395338917716        2.88005615445329     
  0.499866173815503      -0.765084310702297       0.492852830064285     
  0.852676735254647       0.738589504806167       0.675006605791583     
 -0.736858102159721       0.929874049219095        1.93292807820731     
 -0.984656748689298      -2.670877536343552E-002  3.973347500124857E-002
   1.80262123505310       -1.56527534145873       0.719539162155753     
 -0.894850187392434       -1.53736810199638        1.79492562466557     
 -0.168389814957518       0.529769464035692      -7.161136590584151E-002
  0.508052036860206       0.475890214835782       0.464758647892825     
 -0.827564216054064       0.207059742246807       0.353174725629160     
 -0.609267997194470        1.37466231767201       0.396490330286361     
 -0.211966521886437      -8.094015528492299E-002  2.166020384986305E-002
 -0.306904527838163       0.512432411232973       -1.20224007074689     
 -0.479235564336160      -0.730467964726631       0.608250352770800     
  0.402742168860211      -0.725787411045500      -3.061855830744629E-002
 -0.191194517408724      -0.194532779573361      -0.503903551133856     
  0.867731268373884       0.383558797898158      -0.649611249528228     
 -0.120110585407223       0.272832766430859       0.484719096929729     
 -0.194046544905842       0.338843614121080      -0.954629586962452     
  0.376173187688965      -0.105581285129071      -0.316936379022598     
  0.110708270823993      -0.186785408216798       -1.29695986033589     
  0.715676575825476      -0.964602980125260       0.191952040481630     
   1.15273087186443       -1.10815052843831       0.326496652947087     
 -0.271022061720808      -6.964778544762217E-002  -1.27775595557872     
 -0.270702648913841        1.59418692298140      -0.438903373627819     
  0.395308997221849      -0.450879268412832      -0.213698240120169     
  -2.87493711766854      -0.293963902850543       -1.01657526195308     
  7.435114214612507E-002 -0.390775088252033       6.917796853483797E-002
 -0.240215534881536       0.211628331401659      -0.829650445054669     
  0.600274222360432       0.191287900689875      -0.316025786845079     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.13141433471465       -4.04132465848116       -4.55571390069214     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.538522132260848       -11.7527783451819       -11.5105783477904     
**************************************************
     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
--------------------------------------------------
  6.665739643329195E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14621247137277      -0.100227150808157      -0.109688775842732     
  5.012802956149416E-002   7.98788753779038       4.972007521894484E-002
 -4.119257362821391E-002 -4.486580745627598E-002   7.92872609067162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.97817892763526        5.69782404604372        4.15259908770797     
   6.17793506093401        5.81379531442345        4.16763205646933     
   1.95074391041822        1.84467942216443        4.20677947927155     
   2.03634104368177        5.93483772744341       0.221585864620467     
   6.16409189058837        1.83128588338662        3.85762871826318     
   5.98679345052837        5.99542311773618       0.216238292106023     
   2.19695432087287        1.80252715524933        7.86910881398696     
   6.14433757700025        1.79743086018029       3.949812014978892E-002
   4.17600254033449        7.67634635638449        6.19016538825707     
  0.175581785977865        7.79571514123458        6.27230143830541     
   4.13610571842602        3.78755007674795        6.13174042184031     
  3.255912841123938E-002   3.87502493667734        6.11551246451998     
   4.13697617776781        7.86601457689806        2.21829175409889     
  0.139152196650586        7.95128865099820        2.17017492115948     
   3.94326134754623        3.85423348431170        2.12786227458379     
   8.14702248580206        3.68125470244926        1.96362024834256     
   4.34445464971159        7.33028873183395        4.06212582602171     
   4.37915333738020        5.63602939736388        6.23979531551305     
   2.09879651447647        7.43387806778848        5.88427088240531     
   7.97544313276727       0.272843558508768        3.97970046756930     
   8.08387347225072        5.79468033765774        5.74280757549885     
   6.30525779532843       4.149339591471526E-002   6.34484784365388     
   3.58266317430252        3.77354378595593        3.99627818522115     
   3.78899111715148        1.87748225134827        5.92039582667091     
   2.06197417861832        4.26532897964932        6.47163654325598     
  0.376675760986022        3.45684948996802        4.09978909019114     
  0.411555739804256        1.80684864778093        6.41997904639967     
   5.97956288699497        3.57275593138323        5.73570074660388     
   4.13341092947794       3.472434587773419E-004  0.228775597152434     
   3.76934597449576        5.90478434211378        1.95510385305924     
   2.13536227561043       0.317278509718466        2.42563503066426     
  0.175685634721478        7.72471094643387       0.299829416866704     
  0.389129989855326        5.81748182667061        2.49785778653847     
   6.04535185963399        7.46939632269695        2.14231139831674     
   4.16912323316980        3.78814905648812       0.159721787719721     
   4.40001177507168        2.03499139880119        2.29993510087200     
   1.90382438635586        3.37893524707707        1.63065085406354     
   7.81746458760532        4.22531951397290       6.194147675139602E-002
   7.61057892085987        1.80912744339398        1.80572301063150     
   6.55064004504337        4.36080913956088        2.39615942952747     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.429382149159     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.887002650884439       0.473663013374439       0.659269791563232     
  0.132805755826955       0.486203985245497      -0.227874137375137     
  0.974120950907939      -0.836830342942243      -0.348105250991180     
 -0.161354960408833       -1.10385342809377      -1.398229960588046E-002
  9.898867274686302E-002 -9.971291233150248E-002  0.833660904279954     
  0.686575150174345      -0.903059491761116       0.600360107597356     
  0.306855266183822       0.455746037189847        1.07921876619861     
 -0.380659037990307       0.353062974816316      -0.626375439808198     
 -0.109057824795854       0.664623528341598       -1.64620663821496     
 -0.634974121907941       0.434404141751952       -1.90500451540380     
  -1.47514094542186       0.184526335105522      -0.823490805270283     
 -0.271649446158712      -7.415927011601914E-002  0.699569850806381     
 -0.243375336686252      -0.207120443457820       0.847842502198104     
 -0.348242777796510      -0.276145861444166        1.64406476613598     
 -7.393290821868723E-002  0.598019464410373      -0.568977229748088     
   2.06394654985635        1.44265974549486      -0.321012254593346     
 -0.135754608667824        1.01094107881910        1.02207843586360     
  0.739630580294625       0.624766665840898       0.196698201910140     
 -0.326994695734298       0.658462527080564       0.990502174976450     
 -2.740835966070262E-002 -0.522073200921786       -1.06435461799791     
 -0.748261984905412       4.941278889152121E-002 -0.564723102700623     
 -0.767973352123412      -0.353481061607726      -0.243739104246502     
  7.222900221003131E-002   1.17806837357665       0.777748918694878     
 -9.194438066623097E-002 -0.102383166049664       0.604893049715104     
  0.411014585548365      -0.799282944011530      -0.593779400806072     
 -0.778700374732651       0.900183444891969       0.166081281356792     
 -6.523530882404208E-002  0.388898015141641      -9.780406626747318E-004
   1.13066942051082      -0.618661981377298      -0.303964112143647     
 -0.507104421789835       0.360662911803427      -0.560424945932373     
 -0.602516551918873       -1.90200191845675      -0.572062897820844     
 -0.180180533628612      -0.459022188828524      -0.885255619232195     
  0.731261654903917      -0.662653946654529        1.67234997370394     
  0.941386213445107       0.608676564905792      -0.563845656166582     
  0.842615925684394       0.214154184716582      -0.594239451000319     
   1.14713408806376      -0.668197254266806       0.580503276182218     
   1.04635034106958       -1.29782750874667      -0.484309936413678     
 -0.740453793834178       0.640648480549313       0.549966563821071     
 -0.157430278663970      -0.493713435907072      -7.538942239929008E-002
 -7.484776320183861E-002  0.381214092222319      -0.194065902403913     
  -3.32700326797710      -0.752683032726093       0.257673441217328     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.6820659718398       -21.6420218689747       -9.89968607054777     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.985768077521383      -0.724121529199980        27.5720654018409     
**************************************************
     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
--------------------------------------------------
  6.665739643329195E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84308184571390      -0.248721150842556       0.106045261327404     
  5.107434689115836E-002   8.07118251413198      -3.185965945313581E-002
 -4.170277862745389E-002 -4.542150857211200E-002   8.02693009474127     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02435696275159        7.40818024439537        6.90925585367822     
   1.06485056206226        7.42030197715683        6.69832840588410     
   4.88802670734276        3.27633890243679        6.51074699925853     
   4.90840413125698        7.43306758341973        2.85595063944145     
   1.15582414720763        3.27744716822135        6.62205824625696     
   1.05738990262362        7.62457329485411        2.43051365994026     
   4.83289584251885        3.73524989595359        2.69692080296154     
   1.05253576943402        3.55792151221716        2.79956970365807     
   6.87337409824122        1.29071475809528       0.885238642740957     
   3.06406096487840        1.44492121763920       0.781024225210010     
   6.72766873812854        5.27998417828409       0.804287111960781     
   2.87832193478373        5.56332777047395       0.733340807949671     
   6.85631203228088        1.27528459872129        4.90679214738724     
   2.96456669389865        1.43434815767169        4.82682083159888     
   7.05713256113393        5.46418913942315        4.74216603668931     
   3.02584677738175        5.54240006394144        4.79213971877437     
   7.18092414634968        1.35425529963715        6.87616819485222     
   7.02474554675227        7.20392911318603       0.628749104748429     
   5.00534738999988        1.08325096408407       0.564877258752859     
   2.82507046883065        1.16166212447314        6.74934380188669     
   2.89735385984576        7.51696410535423       0.870302607535217     
  0.895567742903530        1.59575914409262        1.17549551455558     
   6.16246220736947        5.38244459543642        7.10959110026459     
   6.51346240350382        3.51235439768917       0.909237920359838     
   4.81574996632048        5.70121393633806        1.12625305210422     
   3.00383176631027        5.86658711477562        6.94031225079386     
   3.29353752927334        3.36115167449999       0.424588365118665     
   1.11064720838809        4.94585899593167       0.486387441028746     
   6.64598475015945       0.990774144535185        2.91884234346555     
   7.35821386538753        7.38076793187653        4.85889028910731     
   4.82794857057995       0.966684505735157        5.01604173585921     
   3.02996211128420        1.58236664229104        2.84902634877416     
   2.35153734927409        7.64528070748040        4.38942247471076     
  0.984338893847021        2.00534876846924        4.56415247891156     
   7.13218264676865        5.48917384174432        2.77589162852684     
   6.52879059585432        3.45024735641766        4.68902270239122     
   4.82299827901941        5.66496189583135        4.35537796785697     
   2.66030070154187        5.22050905566038        2.77811864026540     
   3.31296839944400        3.39518417876773        4.83920720570686     
   1.16147861857349        5.25577640313698        5.14731339129830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.586415137484     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.256952681607344      -0.257277558882204       0.470853335091810     
 -4.675264960702093E-002 -6.222356752165586E-002 -0.717746112651721     
   1.34571280314952       0.321001888331430        1.64110146576230     
  0.189355149349992        1.28745746300547      -0.668583247484312     
 -0.180923667700324       0.716306625466154        1.03828246208505     
  -1.13510519828144       0.192097605460377        1.59038910050708     
  0.178675789235873      -0.774263818223659       0.126640818257810     
 -0.834186602243236      -0.142175225826740      -0.564202089233226     
 -0.222762854229919       0.225841563274925       0.246940310131076     
 -0.366452130267648       0.315313962438151      -1.024634102986340E-002
   1.56685340963947        2.02650829003271        1.03594641626825     
  0.690704530444544       -1.83225323766338        1.02255104363133     
  0.286668846726904       0.198290461667236       -1.26963536200853     
  -1.16732075190089       -1.04619912407296       -2.21931198455639     
 -0.949570643587040      -0.917092717956717       0.523556755989725     
  -1.86721547448619       0.186011740764133       0.179929435655424     
 -0.120431344333679       0.267647482843763       2.854270111068314E-002
   1.03529204533134       0.583508541269788      -9.702191808424793E-002
  0.594166290468302       5.045558200122975E-002  4.444833574212066E-002
 -0.945766962545864       0.266306517899895      -0.251376585171126     
 -0.560970373284313        2.21223075531268       0.607553305073264     
  0.214971905956421       0.571329178980094      -0.786557255255918     
  0.399713201041892       -1.01398646747626       -3.40335748555908     
 -0.396163034589402       -2.43881455908342       0.457063426505349     
 -8.710848092776401E-002 -0.156620132688711        1.01920959401426     
   1.03005989031657      -4.899066557031898E-004  -2.56007910837094     
  2.680576572900319E-002  -1.02220224093164       0.151255722911439     
  -1.50937013769509       0.768068410411469      -0.165631272088144     
 -0.141314296906780       0.339065442802587      -0.563312131757452     
 -0.164782415518549       -1.06513736103904        1.01666962287434     
  0.683752168598395      -0.223023824094516       0.498388253191958     
  0.804441021744577       0.559172600489519      -0.248127724252082     
   1.41222300590914      -0.347512424959240        1.02042971893718     
  0.218574129508407       9.370454909343041E-002  0.616822898701105     
  0.170844923581548      -0.236027040184677      -0.935453250243043     
 -1.490078992145465E-002  0.162745826205801       0.106539401033151     
   1.03347695259910       0.407157500309955       0.602314697169763     
  0.294751622354000       0.213775644258043      -0.602227740130475     
 -0.300536079905076       0.109708372511583       0.716971980740759     
 -0.895065732118333      -0.538298094996324       0.319361091688505     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.2903871693873        4.24113154035427       -3.80512043883531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.48539900796307        8.21883301981264       -10.4687554918271     
**************************************************
     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
--------------------------------------------------
  6.665739643329195E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84319266182508      -0.234360032173959       0.114006868873368     
  5.105280469647890E-002   8.06591262437280      -3.412691363943940E-002
 -4.172444445958488E-002 -4.544510639494097E-002   8.03110032334831     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.03828699950933        7.40871603825677        6.91903546186674     
   1.07641842295900        7.40127171174907        6.70389900653543     
   4.91377922998852        3.29506504303022        6.52883233024923     
   4.90421560519032        7.45761550422499        2.84388814473158     
   1.17152948412199        3.28740140412627        6.62755959197879     
   1.07331516340506        7.61034164518396        2.45957801536266     
   4.81754516308381        3.74690717291694        2.69177337679099     
   1.05278105323862        3.55886737098411        2.80601173110854     
   6.88033671309756        1.32634559487616       0.872049817586276     
   3.06582087948736        1.45285601360327       0.829513723892521     
   6.69841305478012        5.29681567170557       0.858599720270592     
   2.89004012493492        5.54373586983771       0.737818254413095     
   6.84994796239122        1.28272799517241        4.92211875798572     
   2.97388765978102        1.41370861027523        4.79898035210981     
   7.06435836345252        5.45446993862758        4.73455979522992     
   3.01748277825808        5.52794994950374        4.79988754919065     
   7.19616800289203        1.36722855584486        6.94240588188958     
   6.98644233530241        7.22716580719251       0.594050786714442     
   5.02703816324337        1.14433456007071       0.624276665545797     
   2.81757062826478        1.15260511961185        6.80028045905993     
   2.90118173206673        7.52421724851017       0.880483475529071     
  0.892318775885214        1.64755198605487        1.14738188811731     
   6.15936722236260        5.36687272269340        7.13984913238988     
   6.54887122444486        3.44976610602742       0.922400633240981     
   4.82843234522299        5.70141665652666        1.10770484036992     
   2.95953048236826        5.84121940832961        6.99184164887827     
   3.24957796977729        3.39524645334588       0.454519618095378     
   1.11358028046094        4.93343728204128       0.459231148029986     
   6.62170224084834        1.07694785804244        2.90380830039949     
   7.36425044587318        7.37480166298495        4.86562640467302     
   4.87127078372098       0.913874340587089        5.01617899934901     
   3.00726266820487        1.62496185764468        2.80221349692511     
   2.38151503852189        7.59524929974151        4.38123672458314     
  0.975316308976340        2.04805809524569        4.56853355977543     
   7.10553088779646        5.54346527248209        2.74884989967941     
   6.51015212291382        3.47944590870177        4.70061768016449     
   4.86951840503618        5.69307237767630        4.35344169280336     
   2.65728436106812        5.18599838339552        2.78532058002363     
   3.33670773879034        3.45416931920471        4.78584311951619     
   1.16054794132661        5.22204484302772        5.11641145655800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.681569201020     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.223034564226981       4.998418420507773E-002  0.650501693666838     
 -0.206378889904317       0.220124707028673      -0.427971778424905     
   1.00064766852568       0.189590035767407        1.46132060223971     
  0.503500033361153        1.39817743326944      -0.520429617410075     
 -0.208267836136939       0.299094815076665        1.29743920168937     
  -1.37724287711551       0.623395883320989        1.06850857334015     
  0.246940847174898       -1.15099277304405       0.280203086379975     
  -1.03223397468317      -0.529992242773866      -0.870290494987532     
 -5.615455061562376E-002  0.289021083729470       0.742422331195429     
 -0.621214864517645       0.549165299569830      -0.761486482647231     
   1.69427780424823        1.06673434663478      -0.168964051658995     
  0.247459970813177       -1.58170090646639        1.33098401296273     
  0.462884221224692       0.369176727618924       -1.41374233373124     
  -1.08859946796094      -0.421124666563645       -1.37821712558138     
  -1.06551948814051      -0.699193465355906       0.609465043461563     
 -0.772569133504495       0.319932187923996      -0.179203640136923     
 -0.207036169532089       0.236763606634560      -0.993916569016897     
   1.15041073774521       0.332994918795789       0.152604951038839     
  0.368634327728123      -0.402839109881383      -0.431699380542497     
 -0.716441512492705       0.271565610358998      -2.189922679952426E-002
 -0.513872129396749        1.43932975369527       0.822588308872752     
  9.245981016211717E-002  3.455199222228389E-002 -0.415927658485963     
  0.423776018251156       -1.11542538056731       -3.03902190058889     
 -0.430094566167494      -0.570615275185711       0.485700666009941     
 -0.196956519014140      -0.149608223989707        1.23968468341508     
   1.21088172854467       8.694650280321913E-002  -2.88444177367357     
  0.369829135256145      -0.960915494141576       5.239383734041517E-002
  -1.68716191656644        1.06176333693005       0.123723634947249     
 -3.869689701080724E-002 -3.884193517298788E-002 -6.737761036774767E-002
  9.214569336907889E-002  -1.10680709770939       0.953510901187111     
   2.09062851556618      -9.590497228913331E-002  0.724767160023365     
  0.808998784908033       0.313008813718709      -0.477082543173525     
   1.36066511494518      -0.268146792253197       0.958884689210311     
  -1.36826751552607      -0.275715694614727       0.631817813402520     
  0.306772225539121      -0.285741473587396      -0.727272463799924     
 -1.275545905062631E-002  0.148350419775399       0.167738957802936     
  0.353510748931399       0.380905706538632       0.817047758741859     
  0.485061779917975       0.695110432075271       -1.22616442907473     
 -0.170609444632907      -0.444981647286770        1.14397622650769     
  -1.27600946335170      -0.300238261437739       0.320862379163653     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.5525391932183       -9.25614915125190       -6.64439362034330     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.671507529194221        7.20889004394885       -11.8291133703441     
**************************************************
     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
--------------------------------------------------
  6.665739643329195E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07759353417944       1.996386048392508E-002 -3.083839880675178E-002
  5.139136815862429E-002   8.00617029729875      -0.172778417989429     
 -4.287633558106160E-002 -4.669971422162177E-002   8.25281575374089     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.41004561359798        7.40024067986278        6.39953705571764     
   1.36159407563179        7.45386884550196        6.69152241864346     
   5.21632878162575        3.33400430628525        7.06251245824755     
   5.15355488540404        7.75985570633792        2.44617166963870     
   1.33049699649811        3.52941227990193        7.03123201172715     
   1.18035549557304        7.57348717690822        3.03698971603709     
   5.10921459675097        3.68711686970444        2.68429421939160     
  0.712829695677362        3.46246171551803        2.76741119104601     
   7.33193329480913        1.43335676330766       0.540177463992888     
   3.28628947064984        1.53237325353871       0.860679133638000     
   7.23803364594263        5.50754644655045       0.639138235797453     
   3.07669867067215        5.58719891176854       0.850270130350037     
   7.22830068547336        1.52708753638854        4.94066399417297     
   3.24947288261567        1.57757339119065        4.85265653603324     
   7.11102159320145        5.49956754732559        4.74768408126071     
   3.31007447525195        5.55157712629404        4.69145510465397     
   7.49613076381699        2.02465207971410        6.97257645755022     
   7.76175416976020        7.46504354844082       0.109012926062800     
   5.15911358249668       0.950623307692975       0.382856206408795     
   2.84461243420147        1.62304676919624        7.28566687474640     
   3.00344805733933        7.34211498791742        1.12797312339908     
   1.47394805285085        2.05570240708648        1.07771372797018     
   7.10197843205688        5.17104149059210        6.65948631053692     
   7.10143296285381        3.71179180471727       0.886296566527400     
   5.43120619778789        5.86881842029525        1.06884555307847     
   3.73323145262780        5.73522079063098        6.57866560604483     
   3.89659935309276        3.57729621069725       0.733469653249871     
   1.01283452312707        5.19683092417990       0.331894249284507     
   7.11590581294073        1.48346093024346        2.35807127718122     
   7.50128615377905        7.55966603612751        4.81737379838485     
   5.32497889697136        1.34913934354539        5.27527940208907     
   3.68735236849229        1.73905154432740        2.87481153707356     
   3.29906772571587        7.63958342105581        4.42900361876030     
   1.16690096093628        1.59017147747534        4.55454459322551     
   7.53996708696363        5.55038477941865        2.81334337775549     
   6.71166852292008        3.60941589659378        4.47253905318665     
   5.17361448790286        5.98928822289509        4.43421358137347     
   2.89770693274886        5.20190528080905        2.81522781530716     
   3.28813007404910        3.42183757028381        5.27994305932884     
   1.40332167225437        5.58096692775001        5.32987672712514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.800210388908     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.241290257457311      -0.371680816735725        1.62104047273684     
 -0.288436197834198      -0.438871150383947       0.989619828950071     
  0.180985261362121       0.436178288335850      -0.701254760348479     
  0.462903553964236      -0.532887749041723       0.301605734840107     
 -0.336484935389097      -0.313254255067583      -0.527521697201338     
  9.674534711961724E-002 -0.617573836857162       -1.04863337259628     
  0.187295458601412       0.663216731707421       4.294159598026897E-002
  0.745948640061037       0.182875073999521      -0.289747909888770     
  9.522175358034778E-002  0.556934175693117      -0.205684631695303     
 -0.247224499292884       0.409650479924868      -0.151007427558073     
  0.531651483020218        2.11523756687602      -0.788823393955674     
   1.36518362346875       -2.16116998027846      -0.167574330363183     
 -0.157228614607128        1.07133445141529      -0.106053521343774     
  0.118239067722381       0.176710690840336       0.276388066140171     
   1.19076980262787      -0.687734884756348      -0.102027969811625     
 -0.578263468447220      -0.353048009782014        1.37367531825187     
  0.144670529553718      -0.767590225889783      -2.971898749589685E-002
 -0.136095030804039       0.652076205397163      -0.114841542366633     
  0.112930795371392       0.535156551219886      -5.971671518243288E-002
 -4.930339720133765E-002  -1.26848701195731       -1.88587160000173     
 -0.902081749385247        1.46448183852067       0.276166081926169     
  -1.00547211202629      -0.155245104731881       0.375169646444605     
  -1.20848720045719       0.431787004022613      -0.123336694535492     
  -1.12571505522399       -2.21072144629296       0.371972156866542     
 -0.898271628867331       4.470508720559602E-002 -0.133347328439763     
 -0.351743200392042       0.430850880418150        1.31021746302226     
 -0.684720227483638        1.42388338665152       -1.07005580771974     
   2.47291079842837       0.279226889316801       0.445026761557325     
 -0.160969071114576      -0.880934237241661        1.85663524404172     
  0.266630979195683      -2.247605744424805E-003  0.450641897433604     
 -0.198496344051054       8.826892519075813E-002  4.839214124970510E-002
  0.294926119992469      -0.177047134728146      -0.974316091213502     
  -1.32136971903712       0.542755587449045       0.184536263166609     
 -0.682716527552371       3.520024451164028E-002  4.911471820526409E-002
  0.773618202109010        1.00947296793046       0.414971276525724     
   1.14250702960487       -1.21607557994190       1.576606722365087E-002
  0.291566260974931      -0.658706964145467       -1.02342464877928     
 -0.334673346426912      -0.184437467517927       0.253513644840486     
  0.492139531644138       0.389733340958458      -0.323262257910092     
 -0.107430929891556       3.578591797256091E-002 -0.873725767488608     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.3333337522227       -23.1351344384112       -34.8810917305243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.05771985160525        19.4017391893519        10.8431497388715     
**************************************************
     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
--------------------------------------------------
  6.665739643329195E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07584920086647       1.154987761334432E-003 -3.875979332186148E-002
  5.137568432280165E-002   7.99984903973200      -0.177466369304564     
 -4.285924340484019E-002 -4.668109789787438E-002   8.24952586016179     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.40342680080944        7.38810206316530        6.38332318979428     
   1.36974674387392        7.45299303568731        6.69052018495050     
   5.20184074449362        3.30579983001972        7.04894719652079     
   5.15152362487335        7.71994616940464        2.44547837385222     
   1.33125147471356        3.53465869688992        7.02676729654104     
   1.20358349062904        7.57364348667962        3.01085560432624     
   5.12362131367136        3.68395573889490        2.68466806739288     
  0.721953015846645        3.46492675450625        2.75109206456654     
   7.31979818546227        1.40391125887505       0.540110621240842     
   3.26465796729439        1.51510230317091       0.878986850728142     
   7.20652016248449        5.49584784962371       0.607829176877658     
   3.06899286404319        5.57850326480530       0.876759439635369     
   7.24155350176761        1.54254389717596        4.94970852839408     
   3.27648758767630        1.56387979038353        4.83140450051582     
   7.13630661748824        5.48279142422904        4.74094851026249     
   3.29457578319630        5.53686741431257        4.69301468668840     
   7.49315789447342        2.02070811093527        6.96521501700470     
   7.75559834935068        7.49571191117175       0.139266910366266     
   5.15264517384915       0.927176490366201       0.420518673820388     
   2.80827241943234        1.61026120237479        7.25544330156319     
   2.98750677584853        7.38269009924953        1.13744448620694     
   1.47066850384988        2.04069847127384        1.08435544631359     
   7.06720667668515        5.10341919402806        6.70539159543199     
   7.11388896127805        3.63187044586652       0.886641126851728     
   5.41470570126345        5.80641763122535        1.08037713583812     
   3.72923031632159        5.71740183220138        6.55529917605826     
   3.91508431336046        3.56619976203733       0.738689725406233     
   1.07544368748434        5.16685907121190       0.309496598377871     
   7.15833830552409        1.45669698082507        2.30920586130592     
   7.47993677364737        7.46085706567519        4.79981137290104     
   5.35287683898252        1.38276534985173        5.26812612095365     
   3.68731710276769        1.68757952183716        2.84571390210175     
   3.29218468436663        7.66197970325031        4.39894463666389     
   1.17870136732128        1.56692260621008        4.52487229080946     
   7.57475792792663        5.52167989531901        2.81321983143843     
   6.68513008656245        3.51661200683256        4.44024557277827     
   5.14700747261028        6.00476285073827        4.41525372845546     
   2.83526038462842        5.17071589770304        2.82989185816847     
   3.30417598329393        3.49958206041043        5.29103322859902     
   1.43632140957075        5.53043106094589        5.33256868284889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.910068718433     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.198705124720928      -0.323546432338185        1.52256334120317     
 -0.272600855450414      -0.356410935466863        1.00416115333993     
  0.317493069463658       0.533714908083488      -0.501735276724281     
  0.596932859134233      -0.210639325758255       0.183913647095688     
 -0.320899876201423      -0.576623033609838      -0.649212563382567     
 -0.206359729614136      -0.515798282336889       -1.20242896476921     
  5.043990034833436E-002  0.445862302221258      -0.147281764310727     
  0.763522586941209       1.429157377896020E-002 -0.272007500619432     
  0.155817675199525        1.10689546272843      -0.864223860976736     
  5.142253931896754E-003  0.452858535011058      -0.673075975529014     
   1.41246771595476       0.891041191723864      -0.620859514679302     
   1.30373257394546       -1.74564761249172      -0.402160317601616     
 -3.861735097744980E-002  0.522223427054263      -0.225058667434445     
 -0.156654483783562        1.18954139892736       0.419953684395646     
  0.728101790206733       -1.31602997378179      -2.720511145577925E-002
 -0.440953495585328      -0.460833927957841        1.34126533370070     
  0.146060144543568      -0.974997593193586      -0.207412067824937     
  7.560137188748092E-003 -0.275856906465600      -0.375389110867440     
 -6.192581266625622E-002  0.456229601985874      -0.359194369326892     
  0.185182617163963       -1.37307339931562       -1.60818651714687     
 -0.816283100434968       0.512067547852147       0.218129437666523     
 -0.830546121652819      -0.120120619705478       0.313879248104892     
  -1.04003130905121       0.698967369005362      -0.650761773823606     
  -1.07474015180459      -0.890743608760024       0.282924113959630     
 -0.956623105499343       0.230096686114075      -8.721784855256277E-002
 -0.198371121306676       0.825651290063353        1.35146993763045     
 -0.851715266280764        1.24367419546241       -1.04147236332420     
   1.41330683343837       0.907700894284663       0.802132647713992     
 -0.369765148201029       -1.04242186596694        2.92155017778638     
  0.414212376108201       0.844860549874685       0.673663239808861     
 -0.551526748701530      -0.361151137558192       0.178299526035838     
  0.346443874420982       0.168673671869888      -0.488977240096651     
  -1.15271843388070      -0.360537372500803       0.428336893489752     
 -0.774841076327644       0.141129488645376       0.242300557670779     
  0.486539437732024       0.958900387862053       0.328278279287399     
   1.51627564224471      -0.178169800043042       0.214795572464868     
  0.446226372262411      -0.915926082295983       -1.02408937547889     
 -8.972514852711753E-002  6.086613846060691E-003  0.438046877961914     
  0.552784617201810      -0.490861775660504      -0.716797107170389     
 -0.468474030878043       0.337441359304372      -0.718235359512609     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.9454069934913       -32.2491388581094       -26.8037769540541     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.24060543667888        22.2541376675776        12.1722232141179     
**************************************************
     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
--------------------------------------------------
  6.773529032986914E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07298626876765      -1.798188861059278E-002 -4.364145924077011E-002
  5.134635395634466E-002   7.99381711487512      -0.179155767555347     
 -4.284309760618249E-002 -4.666351234228702E-002   8.24641812486706     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.39650212197863        7.37535714331864        6.37568456205302     
   1.37581097988764        7.45254279227990        6.69329256450455     
   5.18688054487012        3.27801391172394        7.03672940053503     
   5.15023471216220        7.67677423792705        2.44803936237206     
   1.33046473983307        3.53921338185815        7.02270035571345     
   1.22652851195803        7.57324517769064        2.98620829501502     
   5.13632748183953        3.68153364932266        2.68846598892945     
  0.731145205039703        3.46773198704982        2.73573906830131     
   7.30773055927244        1.37813827400685       0.538693548201886     
   3.24535100381150        1.49925903371474       0.896501733244252     
   7.18206380299602        5.48742132813473       0.577910546100004     
   3.06607544958615        5.56081467526333       0.903397134483978     
   7.25446023741355        1.56144833434683        4.96014110072187     
   3.30643365210336        1.55534249516654        4.81420872914435     
   7.16479662136070        5.46304997691565        4.73914904673456     
   3.27522681930634        5.51778422125715        4.70290882506121     
   7.49491613906549        2.00482030525245        6.95749273838178     
   7.74601509947281        7.52097318247344       0.169603682716535     
   5.14153230119128       0.910862171466356       0.458063964276759     
   2.77832702756165        1.57219976291843        7.21187412097551     
   2.96469175908807        7.44532790478945        1.14973225152955     
   1.45767849082664        2.02301011956721        1.10188395659195     
   7.01427632437466        5.05294940731565        6.74450254924495     
   7.11007871837238        3.54065570490579       0.899386860545547     
   5.38132378862595        5.74964869783137        1.09072399681103     
   3.71836827857853        5.71441743350241        6.55609435063992     
   3.91509404573283        3.57033171916530       0.726906855641382     
   1.15483933233082        5.14694326679896       0.299834996321547     
   7.19661771731274        1.41325951066468        2.30818656832329     
   7.45802428368984        7.37219421060712        4.79669052022448     
   5.36671424133176        1.41270704185197        5.26663232008274     
   3.68855547842078        1.64193606579858        2.80041062369098     
   3.26776681471406        7.69152153978794        4.38343309598850     
   1.18118611525623        1.54413934785767        4.50067590178630     
   7.61195460597586        5.50245333216505        2.82547542914730     
   6.67663047242762        3.42606347012764        4.41524289115838     
   5.13136420421312        6.00898521017318        4.38143735639886     
   2.77156358753279        5.13695094163438        2.85848278455795     
   3.33171447503250        3.56748706603979        5.29305839100388     
   1.46212328911274        5.48643777791311        5.32935758684256     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.847045964540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.258773349548173      -0.363832981549442        1.36004390679367     
 -0.121430946834575      -0.221578115984639       0.972728346486912     
  0.383340000178503       0.646384577089740      -0.279423465305815     
  0.670497031818472       0.110585798455821       0.105198593092757     
 -0.172361036937381      -0.874273674487635      -0.745232282857713     
 -0.473758599071095      -0.385433122438479       -1.32925950025490     
 -0.112979270120097       0.248438313559661      -0.350076255097835     
  0.778357098181530      -0.187260036959301      -0.159506235413667     
  8.179416598831808E-002   1.69068380317912      -0.602606673266774     
  0.142773491074407       0.550778511683723       -1.25780348090840     
   1.65115897885465       9.299613053508152E-002 -0.265952825255060     
   1.37100664572514       -1.01765414739867      -0.602400149040116     
 -3.786479184720488E-002 -5.004224423913919E-003 -0.414918050151793     
 -0.479574296084633        1.80279392593462       0.421787002117362     
  0.309292171253944       -1.73701090760214      -4.252250111581866E-002
 -0.106684193473793      -0.474939129222958        1.21796101154059     
  0.149257793348594       -1.05146164694106      -0.302768872895490     
  0.135546649816490       -1.15591586460263      -0.656831363302181     
 -0.141232088966944       0.425387980635224      -0.662437744076675     
  0.292105957903332       -1.26559367869339       -1.21993359482378     
 -0.721088364202733      -0.698415838941229       0.119283130983924     
 -0.487277932957829      -0.102208381875329       6.908495512305533E-002
 -0.746825750991483       0.837293017716885      -0.972848255210441     
 -0.991612526872845       9.982734499700373E-002  0.119275583275613     
 -0.842671375436349       0.361968507594029      -4.292263343102583E-002
 -5.950403327259678E-002   1.13382141939622        1.17438496260641     
 -0.984293345387404       0.849556628897768      -0.902505718592890     
  0.538575236638232        1.25696146363618       0.959588409477997     
 -0.491059979190496       -1.15801836719948        3.04196770666023     
  0.544410376716045        1.54176932202772       0.921103738144152     
 -0.606249636840917      -0.753379509316041       0.265864588750348     
  0.424120991123021       0.586346795885236       0.259647209310377     
 -0.860499725579542       -1.22452165193060       0.588692979356325     
 -0.848903138371015       0.374878987426996       0.468526760725175     
  0.182308846377672       0.853335722498381       0.119941274456398     
   1.73870572654456       0.721571240210054       0.284425413004881     
  0.346541928191495       -1.09405830439222      -0.812660855884253     
  0.184550148075337       0.163244652086213       0.505635140425178     
  0.552101669236271       -1.10434498698717      -0.876638574818875     
 -0.952590930143626       0.507318185636853      -0.463277556231111     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.0993892376863       -31.4470268743208       -21.2233095833109     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.95294837828714        24.1599369418740        12.8614037527932     
**************************************************
     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
--------------------------------------------------
  6.773529032986914E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06876378160297      -3.846900036206080E-002 -4.748868029996162E-002
  5.129406016294283E-002   7.98512432574338      -0.179647471378802     
 -4.282950716818083E-002 -4.664871001453826E-002   8.24380224411503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.38833953373586        7.35984162886661        6.37367937387613     
   1.38024594663858        7.44906865944445        6.69996877666794     
   5.17068213414259        3.24826509382591        7.02515089005194     
   5.14810945804994        7.62810688414867        2.45314492962956     
   1.32914542100219        3.54176499571566        7.01882030808376     
   1.24725214828752        7.56937141483408        2.96135406798059     
   5.14717615965034        3.67779798583981        2.69341940155164     
  0.741158181525506        3.46869886953455        2.72091808997587     
   7.29302456900448        1.35661907904414       0.535999741073038     
   3.22756470063332        1.48517795324020       0.907544721108717     
   7.16605405980233        5.47654629873861       0.548631913922488     
   3.06647347935618        5.53609618011072       0.928623304161468     
   7.26671593721062        1.57841758844877        4.96972178404990     
   3.33495590566303        1.55314295691643        4.80179099967262     
   7.19629813096174        5.43442500027770        4.74056520590558     
   3.25600273629525        5.49302292461186        4.71822216763916     
   7.50011947199876        1.97211259981597        6.94830939118693     
   7.73723260329699        7.53437149417360       0.189028350159783     
   5.12535520402546       0.898115923176240       0.488106189590598     
   2.75145104698488        1.51513930677038        7.16040799624933     
   2.93553442223178        7.50750529216821        1.16232853257929     
   1.43825418316410        1.99900327415096        1.11944376275668     
   6.94678811287365        5.01946029946060        6.77152878618660     
   7.08688176230216        3.43958195544828       0.915967292183130     
   5.33328515330191        5.69852539447354        1.09894493978029     
   3.70900504883881        5.72156112037566        6.57945143115482     
   3.89443624301025        3.57811842281437       0.702966287117323     
   1.24023239629391        5.14738398388372       0.304370713801109     
   7.22613912516605        1.34476932311682        2.35496845598840     
   7.43699392012672        7.30420130655280        4.80752288220693     
   5.36542543604086        1.43267665280010        5.27060601350069     
   3.69340317114281        1.60444933796397        2.74807132961733     
   3.22380073039763        7.70886374741729        4.38084654627240     
   1.17292962043933        1.52583867649430        4.48136297283720     
   7.64561233658092        5.48946687319445        2.83835238461213     
   6.68826967696753        3.35097718501815        4.39598769289947     
   5.11839045008274        5.99810293984343        4.33358110152880     
   2.70784822141935        5.10400802092888        2.89340404004989     
   3.36951293419707        3.61098217744998        5.28166877037138     
   1.47169901126596        5.44805728257387        5.32239439792731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.836962211455     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.252754987480277      -0.495976506425898        1.16292261363085     
 -4.611383634943447E-002 -0.164260162119179       0.872761316527967     
  0.562894279253068       0.813063120620986      -0.122375415524249     
  0.866870028464414       0.341111959075442       8.859588301517612E-002
 -8.076952216663179E-002 -0.879858464408733      -0.664821936733032     
 -0.932262152745182      -0.269647188491230       -1.30927414294432     
 -0.108073126676001       0.143283730120822      -0.449260208703249     
  0.602276157533252      -0.272407912132060       6.405526616720864E-002
 -8.069779292263905E-003   2.10661010600081       0.484895258008989     
  0.296060180475878       0.563679658130579       -1.52975493645646     
   1.43209039960449      -0.145857650093170       0.187731068585650     
   1.57577457370639      -0.423686880758072      -0.715781454718920     
 -4.739374261248105E-002 -0.638350702402490      -0.695026189315249     
 -0.822791473701417        2.00493985006688       0.396983218404259     
 -2.736500909218345E-002  -1.84236537696349      -8.698075905319627E-002
  0.237771787278209      -0.246214293282024       0.990270354952283     
  0.188109008488900      -0.960893787376603      -0.201327817606038     
  0.227477403274870       -1.67524079622629      -0.913303101877836     
 -0.361477496120737       0.442077305598160      -0.904447875284014     
  0.411449107860687      -0.990379032280404      -0.515070764555954     
 -0.534250063652932      -0.669530752134872      -0.170440289804991     
  0.175637323850428      -0.172073466492505      -0.270577526186450     
 -0.407615676878645       0.813094732413262       -1.25866905431981     
 -0.867096619049394       0.498886971746181       9.515612629028761E-003
 -0.675588979750864       0.381484802396813      -4.744276737685566E-003
 -3.922216971316721E-002   1.23147463435521       0.793842580819116     
  -1.12282464904912      -0.370111946817962      -0.692055522263838     
 -0.363837835382779        1.03588359171858       0.669321365773342     
 -0.532223062672074       -1.19354803063773        2.17112158284141     
  0.612269686426545        1.83710943304301        1.11545920501069     
 -0.702994946771535       -1.01220112956922       0.293551858054866     
  0.426240634913378        1.00313307757357       0.695463297936522     
 -0.475692898683327       -1.76283379604900       0.672987524573011     
 -0.627556764116869       0.691203544657564       0.665533835887212     
 -6.230783251687298E-002  0.688735982176671      -3.983493078645430E-002
   1.72220819862260        1.59468970534770       0.176553916845595     
  0.141649281901951       -1.20370753116985      -0.473478985783438     
  0.474480044615132       0.289414702327768       0.430021445182513     
  0.489992415132390       -1.59474687318420      -0.810924976051181     
  -1.34586124550430       0.497739466190432      -0.118506334827290     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.7870964732499       -25.4813767828571       -19.8188349223233     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.94978210246567        26.6346485023527        12.5457093200604     
**************************************************
     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
--------------------------------------------------
  6.773529032986914E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04626096048761      -0.114846098056886      -6.225206223599605E-002
  5.084070261897650E-002   7.92841842831827      -0.161103978839457     
 -4.275805080458588E-002 -4.657088172737548E-002   8.23004835878143     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.34004921138718        7.27448196769844        6.40949047012759     
   1.40730164595966        7.42827981720989        6.76679007629003     
   5.09725123435671        3.12051342911341        6.97189252138941     
   5.15194077077389        7.40542769852045        2.50844407299245     
   1.32590355007209        3.53708261363546        6.99843801869289     
   1.32228756650140        7.53225505861500        2.84744172344823     
   5.20009866329144        3.66294114935282        2.71328470458237     
  0.789039802980855        3.45510720826409        2.66279936691425     
   7.22200794896068        1.35753527369180       0.616122726213899     
   3.19060633645773        1.45872727336500       0.871005656448838     
   7.13261113332471        5.42247432649715       0.458334090284030     
   3.18771085343437        5.41406729484151        1.03189394402402     
   7.32512436706499        1.58469646112184        4.97337508046285     
   3.39616453864112        1.62798761389534        4.80157391838377     
   7.31968746810308        5.24268359475244        4.75791354475617     
   3.18697386440570        5.39892852466361        4.83433741690825     
   7.58224822772888        1.73266150315398        6.92796632058467     
   7.72180244036360        7.43235335974993       8.051918433573661E-002
   5.02526671237194       0.926881657193059       0.433635732157598     
   2.76003844314836        1.20012166765510        6.94705965585674     
   2.79920519056861        7.49912663574645        1.11645624695038     
   1.37948948363873        1.83647709979580        1.14488476205882     
   6.62063237842713        5.00607088072765        6.66443300394558     
   6.84121769148816        3.08387032917283        1.00120591487837     
   4.95926330130164        5.55539908190721        1.18327667469330     
   3.59738818453649        5.91165690010123        6.73618237865783     
   3.57445334371475        3.48305381054531       0.493764278597869     
   1.48579765407707        5.27476217112664       0.385986142538346     
   7.20286325305163       0.871306757909249        2.73030580307092     
   7.40004497338534        7.29191328707688        5.05713150553972     
   5.26228330898506        1.34463418884666        5.34198589464663     
   3.77950682763952        1.65781130144851        2.71097164848520     
   2.96961253523373        7.57673685005252        4.55324417071086     
   1.07289878000736        1.62291868047244        4.52648355715671     
   7.72234224124947        5.46640696620207        2.86815562908542     
   7.00791360854449        3.41761199290789        4.32054373492117     
   5.01954716143262        5.70656662212407        4.10424808277388     
   2.55452717661697        5.05051135618394        3.04313031160752     
   3.60765766387945        3.41431485966743        5.15033027695659     
   1.28467187528138        5.27616677397156        5.38932939881311     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.893767631409     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.685313093145792      -7.958885227538937E-002  0.885427836455201     
 -0.802453763965515      -0.711996536408057       0.159583169866720     
   1.02414229849239       0.568162101644868       0.619675012442149     
   1.15560165885327        2.09687799335776       0.712497911466844     
  0.450872673099829      -0.919949030213443       0.105062477168541     
  -2.38646238525879       7.672964616895746E-002  0.232732512378632     
 -0.561368419138102      -0.590819847458083       0.406332740338470     
  0.672774082542935       1.915763008058595E-002  0.901836267921272     
  0.530757778455718       -2.79468433522817       0.558655954462443     
  0.670121672366065      -0.209652421083495       -1.03105585145344     
  0.688611802887724       0.447854625084255       0.239152806144896     
  -1.88617692828490       6.453170764226654E-002  -1.68171760368159     
 -0.846429544782148       -2.18954151155781       -1.19622174872656     
  -2.04297963981125       -2.28410767247988      -0.157711657379062     
 -0.540327066762266        1.95619635438137       0.267034482867732     
 -0.183165619569608       0.747571196275615      -6.156646804888005E-003
  4.957714394567091E-002  0.829292840773036       0.333533421450855     
  -1.01349948159003      -0.467962171994320       0.302207635167355     
  8.791253188424867E-003  0.164426683059692      -0.552300979345054     
  0.921941718925565        1.78931044556792       0.945874871500119     
   1.08750527329579      -0.579466168518832      -0.372700615956544     
  7.119541632086043E-002  0.189917761985488      -0.270806891282636     
  0.416151837642263      -0.290142695981261       7.376324557483478E-002
 -0.124879304263682        2.96159934212461       0.262306733170377     
   3.01407022970919       0.114579519439422       9.586429842375191E-002
 -0.591116214862265       -1.04873626070435      -0.612219719488912     
 -0.328097463175129      -0.667263475253901       1.012897605950195E-002
  -2.24305821758444      -0.813705731622296      -0.295006877306923     
 -0.799161564835277       0.198914926424666      -0.754908161457303     
  0.186015002451235      -0.782042542191685       0.205514625295603     
   1.18043803548086       0.153834835675786      -0.412522859140704     
 -0.189039776031491       0.353114619993097       0.542235379414831     
  0.857894590041519       2.868078836126458E-002 -0.331462739222889     
  0.732584171726837        1.15997386686193       0.260368100144807     
 -0.640150225984120       0.294718583358704      -0.842145859851573     
 -8.831170952754293E-002 -0.172153309646372      -3.635588991837356E-002
  6.488196435637895E-002 -0.399973172493448       0.760675722159448     
  0.883133885979833       0.137297994829706      -0.816880302970573     
 -0.359394772467619        1.07917318122695       0.184694848800009     
  0.276794742036023      -0.427582149485092       0.312883033812971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.45289750732695       -1.39819201120302       -23.2353822077622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.35103862257952        17.6085526583181        12.9879316374543     
**************************************************
     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
--------------------------------------------------
  6.773529032986914E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04511317882273      -0.126195759406246      -6.301406971890837E-002
  5.075001738748599E-002   7.91969957829200      -0.154186858694453     
 -4.273513252232673E-002 -4.654591977067091E-002   8.22563705920739     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.33326943035785        7.26256947059929        6.42447590082573     
   1.41034823142677        7.42793039346160        6.78179592421277     
   5.08852202926414        3.10039260745475        6.95866554428629     
   5.16083520685470        7.37329604548763        2.52706894405066     
   1.32585201373800        3.53463202286591        6.99526977517308     
   1.33020669169288        7.52855786767495        2.82503291128456     
   5.21237416375926        3.66206582119515        2.71820679402929     
  0.801853772421021        3.45101379099821        2.65267358131283     
   7.21280025550237        1.34796942654728       0.653025556542822     
   3.19827756115510        1.45787926044689       0.845337793849617     
   7.13573645897610        5.41716012924957       0.452402226419858     
   3.22506388824761        5.39520735379471        1.04083693072895     
   7.33645723538316        1.56373113065585        4.96281632337283     
   3.38663937012141        1.63567367200936        4.80608609768766     
   7.34011326034608        5.21952052097048        4.77018069594771     
   3.17504722087296        5.39841927165839        4.86135574975812     
   7.60709893186753        1.70271548489926        6.94065647653924     
   7.70803217982908        7.42209453144035       4.721190728666388E-002
   5.02598998921256       0.951972428784032       0.378911164753026     
   2.78820532149218        1.17903233113357        6.93590731633695     
   2.80778860123235        7.44156210538510        1.08130426524542     
   1.35623995635839        1.81512222221262        1.13411122522703     
   6.56104769197158        5.00887385608500        6.59176987174220     
   6.79148567544174        3.09147170963024        1.02390298123661     
   4.92917981129589        5.54712024165118        1.23687044259592     
   3.54732911970582        5.93746882191091        6.74043345605698     
   3.48188880691323        3.42352085567725       0.447738744988209     
   1.45304986900753        5.28528866514594       0.392123634683862     
   7.16434069887086       0.772892397864861        2.78351070635303     
   7.40485896700509        7.31117197371717        5.13534940453767     
   5.26159524485697        1.31155885029742        5.34309576661658     
   3.80460365990112        1.71359923617643        2.75439536643817     
   2.93914977785929        7.53993661939752        4.60126119109220     
   1.07625170338162        1.69270816445090        4.56594774239710     
   7.72137139562010        5.46475662990368        2.86024332794814     
   7.10482405586488        3.48131690753844        4.31481311303646     
   4.98417473286409        5.61622959620514        4.08156501006707     
   2.55980780227009        5.05369023728493        3.05201474412644     
   3.65569355213132        3.36056183991823        5.12491805481126     
   1.23859219415609        5.22446987213691        5.43218809910688     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.336627716664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.783266466088795       5.713759586971635E-002  0.864066730644165     
 -0.914058145098647      -0.770957647303110       0.125975094128392     
   1.12205666920999       0.332335716147594       0.752375384064763     
  0.980876145439530        2.37337873424265        1.09968959622999     
  0.385047228853931       -1.18140724319119       0.360587319836841     
  -2.15985258807826      -6.186324515256753E-002  0.326083705533690     
 -0.599304764929853      -0.851670031271297       0.836159466910063     
  0.881524288726184       0.442501176472602       0.864765233050202     
  0.470810413024382       -2.58897009998759      -6.278155375314526E-002
  0.381608754106952      -0.342036864287696      -0.743875445348866     
  0.860520046107386       0.371079984553354       9.987565884779619E-002
  -4.68734777331128      -0.156424865203721       -2.23307098256236     
  -1.06305370838920       -1.90477536079307      -0.789418511335937     
  -2.02232848818877       -3.33010974390408      -0.356926308598751     
 -0.525221735047346        3.08524046037757       0.198906381188063     
 -0.381653328081278       0.473016331228224      -0.346026374021834     
 -0.130821741359206        1.10299659734719       0.245770245886466     
  -1.29355526974386      -0.443910291362881       0.792698486290366     
  8.718786731275741E-002  8.302188324478307E-002 -0.166281551787132     
  0.948627907764891        1.91362528829669       0.800803305246703     
   1.16783075616928      -3.870585966535402E-002 -2.712720902950192E-002
  0.155384264973457      -5.722330840184319E-002 -4.920016520814234E-002
  0.368234968714378      -0.398803424790798       0.846783372210362     
  0.253564351575682        2.38813693961789       8.513764014884388E-002
   4.39687340049985      -6.372919732435547E-002 -0.309752955337625     
 -0.382258261702030       -1.38690685980184      -0.483791038870216     
  0.173349254165251       3.444268921356192E-002  3.173435064345698E-002
  -1.57983816081615      -0.872081082996036      -1.661055735600247E-002
 -0.554632936340506       0.566397164047074      -0.857531741606995     
  0.230520913858573       -1.04579563970685      -0.187989314183300     
   1.29039286453900       0.367870517246086      -0.502711806995539     
 -0.409293911334724      -0.245963736527199       9.178545461670749E-002
  0.772814095678379       0.119178054743358      -0.715065352748420     
  0.925339609087419       0.799327605918202      -0.139314288898105     
 -0.566502349468757       0.490433735311184      -0.819564813053750     
 -0.680722618948724       -2.01618164751697      -0.129607876242979     
  0.281873496738067       0.275435760656380       0.883105752778182     
  0.679131744716328       0.104456778791609      -0.717277803309003     
 -0.467975634041449        2.43406519845764       0.389428563330207     
  0.818933595900044      -5.270369277105130E-002 -4.622029516342029E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.3500443965682        9.81761711533101       -18.8130903293963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.59632481420000        16.3768704682001        12.6073425217788     
**************************************************
     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
--------------------------------------------------
  6.773529032986914E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04698233643826      -0.136419101776132      -6.206098480366261E-002
  5.066590698648289E-002   7.91294065012238      -0.146148035266279     
 -4.271022137702647E-002 -4.651878724288439E-002   8.22084217434625     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.32880701165404        7.25270752691076        6.44222148193080     
   1.41285532398745        7.42864278728873        6.79805879940809     
   5.08283581833143        3.08228757563217        6.94655934137995     
   5.17380330381158        7.34796918514850        2.54864897635269     
   1.32906381584623        3.53222670606375        6.99312657923755     
   1.33447405286276        7.52560672007408        2.80405024899782     
   5.22478560884954        3.66160682600596        2.72733388553007     
  0.816724472421346        3.44824667782322        2.64411327129255     
   7.20649719852216        1.32807702224608       0.690388361704609     
   3.21104609106719        1.45446385485312       0.815526210487830     
   7.14537826833642        5.41510883984046       0.450122624143855     
   3.24849393589245        5.37612861263773        1.04463417064191     
   7.34582659002564        1.53690913558348        4.95292610106421     
   3.36824260444031        1.62995224953672        4.80983586290474     
   7.36026095815448        5.21222667842965        4.78621397908705     
   3.16553726497640        5.40123936737124        4.88881228577128     
   7.63203443601809        1.69217795275548        6.95201751099797     
   7.68226429523786        7.42267375557196       2.598608426012967E-002
   5.03650950658885       0.977342037246798       0.322917661593618     
   2.82924057360507        1.18748318290947        6.93605866456059     
   2.83456269949467        7.38293103393768        1.04801396548591     
   1.32597987361243        1.79597971668596        1.12270433532214     
   6.50779541926106        5.00657115689216        6.51376450588648     
   6.75083077236533        3.12733482201811        1.04801870859060     
   4.95666813794645        5.54267621070305        1.29586459667543     
   3.49217562363146        5.94321734501723        6.73267711908447     
   3.39557284500843        3.36534540329262       0.402150660784239     
   1.38952245773785        5.27824931723794       0.397670381657052     
   7.11926803554312       0.685943062290095        2.82629862944987     
   7.41700667288291        7.31827520267861        5.20872263994577     
   5.28157366919844        1.28688080991021        5.33687207451361     
   3.82620790134197        1.77126193498372        2.80669297891630     
   2.92064193238307        7.50964554143336        4.63787489528495     
   1.10220207533920        1.77590886857884        4.60214062979276     
   7.71588514062243        5.46713601601938        2.84700529363519     
   7.19593905246813        3.51874201084224        4.31110199368503     
   4.95450937583277        5.53202554031989        4.07871659865802     
   2.57342949458467        5.06149194051980        3.05714686532336     
   3.70017112428270        3.34170573237676        5.10486538431573     
   1.20685591468088        5.17318294721286        5.47481910179222     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.894479822520     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.743772743834141       0.154939119903963       0.804212796885062     
 -0.839561281196184      -0.548816384821776       0.108706060133266     
   1.19877261956451       0.127681192795398       0.794607612028892     
  0.703389221938048        2.47246955995713        1.49303783196526     
  0.266882267988799       -1.69835258521622       0.553304608296688     
  -1.88376249565963      -0.232642725050559       0.319211722454099     
 -0.571111118518383       -1.11120787705764        1.26552053848691     
   1.01210470726671       0.806691548584948       0.797947195792969     
  0.245959845430239       -1.65118373443451      -0.531396879050445     
  2.451479108020757E-002 -0.512494553547991      -0.408254237118431     
  0.914259639670488       0.197445185293870       0.139415660476617     
  -5.20284760066480      -0.195515759239432       -2.40742673952686     
 -0.950680206129111       -1.56151922990800      -0.382375028295397     
  -1.80906506911870       -3.28286365203705      -0.333085198099235     
 -0.471954681905550        3.65441518186211      -6.595072646620588E-002
 -0.467447850777232       0.100812454304563      -0.799000514286703     
 -0.291102758333150        1.18049124346139       0.134335595156758     
  -1.35226506015303      -0.577326356789401        1.07435815625090     
  0.181462986039277       2.986979528813262E-002  0.197109984319525     
  0.717140804784327        1.59719918174092       0.342653771241861     
   1.02887370302942       0.356269970269821       0.277347217500815     
  0.312888885106240      -0.374197923724614       0.159281276793388     
  0.302419649923863      -0.392558401280280        1.52992429039907     
  0.787990643300605        1.31013943377872      -0.263448079549065     
   3.69684933597208      -0.340907738608425       -1.01358025197882     
 -5.550550855787616E-002  -1.47301598776931      -0.166411513172784     
  0.628458300770951       0.897587766639926       0.149105511837257     
 -0.813902225626276      -0.715152060484130       0.287323949855736     
 -9.639805765956794E-002  0.888423942499437      -0.866765538653839     
  0.329577644257260       -1.19445281394026      -0.513062844727735     
   1.27567037042346       0.405851320282545      -0.512055936368305     
 -0.646934132576753      -0.821263750668332      -0.223654401421910     
  0.619728876276948       0.136394095902109      -0.980075682170459     
  0.663528913989422       0.328029822731643      -0.418548647843538     
 -0.415427886184211       0.696751557658027      -0.616445400335504     
  -1.13139977324885       -3.14740791641765      -0.229785769652400     
  0.523927641275336        1.05935060254508        1.01167698456560     
  0.414724305655743       0.122623440879185      -0.667055567603514     
 -0.627504422017231        2.68844617561448       0.497344668672887     
   1.02740843262639       0.618525036355626      -0.540548553924619     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.39162215693966        17.1998934387839       -9.05527120546012     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.00308924268207        14.8410062890103        13.0063198895279     
**************************************************
     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
--------------------------------------------------
  6.960604965573286E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05074655433365      -0.146039443119522      -6.178318766228745E-002
  5.057968650433059E-002   7.90823115157799      -0.135194855107258     
 -4.268693849855396E-002 -4.649342817811399E-002   8.21636069747429     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.32685713516571        7.24588950837773        6.46413406287466     
   1.41560396144303        7.43101371433609        6.81530265762161     
   5.08042100098890        3.06647494007984        6.93591978142740     
   5.18875513900165        7.32831144990600        2.57418001910830     
   1.33277341235103        3.52899879412774        6.99329809011530     
   1.33331522863613        7.52488851211848        2.78708385080475     
   5.23679303840472        3.66122886100082        2.73898830460471     
  0.833942008286938        3.44886481305427        2.63667362532535     
   7.20280704834851        1.30101592231790       0.725912515949218     
   3.22593365243788        1.44920149902545       0.785210373231208     
   7.15846527482987        5.41418500786725       0.451924929213251     
   3.25424515675264        5.35752432098926        1.04252171340379     
   7.35309714754079        1.50383116496852        4.94171338309122     
   3.33969834534640        1.61019191564847        4.81260794675555     
   7.37961337836123        5.22287741467155        4.80301716273587     
   3.15534752555152        5.40494454881739        4.91357500833304     
   7.64917978011967        1.69271817275163        6.95719284520193     
   7.64336719766993        7.42533228564089       1.877827917086968E-002
   5.06046278026760        1.00968457741469       0.270448211769093     
   2.88103155241861        1.22305571463503        6.94146618797457     
   2.87307925179067        7.33182069082517        1.01889633670783     
   1.29323651050115        1.77106281724596        1.11525305709688     
   6.46104477568927        4.99697943565009        6.44907622351813     
   6.72591553308217        3.17352805563660        1.06861209098056     
   5.03084852851622        5.53327795434866        1.34265538597017     
   3.43562142743635        5.92759386773041        6.72383509103234     
   3.32327381542424        3.32535110387624       0.364036204916832     
   1.31508014018494        5.25995127147990       0.406802048559709     
   7.07671810695490       0.614596421716122        2.85626609163437     
   7.43889016691672        7.31294945854122        5.27569254515565     
   5.31494084909555        1.27007000741761        5.31732380876301     
   3.84218891306235        1.81514077981903        2.85801797478486     
   2.90934586173377        7.48802822074749        4.65923709608970     
   1.15113952741914        1.86573200826957        4.63553898752076     
   7.70449967203122        5.48106080946354        2.82948446889203     
   7.27301654010029        3.51248876011697        4.30485419871921     
   4.92998677378590        5.46820064551826        4.09718886611473     
   2.58578406117817        5.07713098253057        3.05846947326503     
   3.73421687830809        3.35707454488692        5.09603931731398     
   1.19171941179867        5.13157887052616        5.51373611732197     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.711457901620     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.613735193702080       0.211536096180275       0.732695964129120     
 -0.657804450470993      -0.187614316207899       0.164135862954736     
   1.22782367992186       1.365294942974173E-003  0.776849435644146     
  0.288519755883879        2.34927121108026        1.65597527313199     
  0.125420698026549       -2.27743256542216       0.613655852591327     
  -1.58638475874136      -0.426125346602078       0.213600620060379     
 -0.510066957269929       -1.38813232779550        1.58591551092523     
   1.03814038351270        1.08055025785032       0.750976917143846     
 -1.453482747917800E-002 -0.609328077442089      -0.901408390593837     
 -0.200124592096254      -0.693383013633619      -6.837940227558709E-003
  0.792078324987981      -2.910348409815758E-002  0.309682378847255     
  -3.86054690468355      -9.698873423300988E-002  -2.16742166458251     
 -0.569527852567246       -1.07848821707874      -5.237358856185065E-002
  -1.32921520153169       -2.11706598833157      -9.841003304369854E-002
 -0.510767867822737        2.96127564085177      -0.622617519890575     
 -0.415901277063932      -0.278679847725481       -1.33007086960435     
 -0.385115547983336        1.09032184287823       1.368126698047864E-002
  -1.18619712008507      -0.800389990929415        1.11357012700366     
  0.173206746251186      -3.386621660701102E-002  0.525976848008438     
  0.293508953861462       0.949942023341765      -0.284334987113267     
  0.783383799745723       0.544612960496127       0.504771054672963     
  0.499727162726091      -0.655418188767516       0.325552720633849     
  0.294087534364277      -0.260866265337437        1.94772336437919     
   1.27501244272943       0.313239302298135      -0.582297127354843     
   1.69646998072741      -0.510654758650592       -1.80702206481653     
  0.335879191775450       -1.27003978323385       0.221593559449675     
  0.985525334240837        1.72510214736524       0.391707467154658     
 -0.238542607549587      -0.399417735208545       0.508367568771274     
  0.479777858602812        1.16483690333191      -0.803115300840271     
  0.398325347585184       -1.30423380787029      -0.762971301206233     
   1.17459948570980       0.257080899568193      -0.437071748411515     
 -0.838378105580439       -1.25964058253020      -0.488240271120297     
  0.464302832065266       0.115862979068485       -1.05502331453564     
  7.441391371480770E-002 -0.254108424840775      -0.570032782548449     
 -0.228040966480165       0.780439595751410      -0.242536173878241     
  -1.38552522313223       -2.69555373737550      -0.164459758391983     
  0.678805503822866        1.74504405205984        1.18422133816619     
  0.173850665704534       0.147615992876564      -0.629688993774389     
 -0.938508897929717        1.84839213241518       0.447625058684005     
  0.977399492757690        1.33508910683220      -0.979575554165638     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.32418709927846        16.8202807728246        1.28378904644353     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.23325890281660        11.2740437101412        13.7612731621832     
**************************************************
     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
--------------------------------------------------
  6.960604965573286E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05438659323159      -0.153341597116874      -6.015460258013178E-002
  5.049290529771034E-002   7.90416966467770      -0.123340814973089     
 -4.266004182139702E-002 -4.646413306416108E-002   8.21118363842814     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.32775787389411        7.24076104057952        6.48898990351010     
   1.41807035077618        7.43498369650350        6.83160559764668     
   5.07929700825509        3.05172576467805        6.92723921047666     
   5.20485614786888        7.31387890386521        2.60488441182541     
   1.33507648832187        3.52495047897892        6.99529838691234     
   1.32913709087780        7.52451407558432        2.77138794541343     
   5.24640467747460        3.66064237071769        2.75341642125908     
  0.852446518280466        3.45278943626188        2.62920273787151     
   7.19959868960310        1.27287566533757       0.759221508892127     
   3.24108767362363        1.44129458005150       0.757573344997805     
   7.17496759923077        5.41377088692861       0.455621180213887     
   3.24810918452522        5.34080389374629        1.03252748929015     
   7.35742078008667        1.46707150081067        4.93273081487033     
   3.30656685781596        1.58327665633738        4.81380059993811     
   7.39334198555082        5.24962699513743        4.81872357686079     
   3.14259084377553        5.40646877285996        4.93469551869215     
   7.65624197480970        1.70985324775589        6.96322286733840     
   7.59281938049917        7.42533989264804       2.368172192069357E-002
   5.09064031985377        1.04537464924064       0.228302423849263     
   2.93800763617316        1.27631552388986        6.94011091201320     
   2.91777729079065        7.29621677222845       0.994716805206349     
   1.26654927460304        1.73640027212932        1.10770479181146     
   6.42189552543078        4.98774159632774        6.41667179628886     
   6.71861918940562        3.21749141503605        1.08340835300471     
   5.13003531470787        5.51859645560299        1.36632625714098     
   3.38367625351964        5.89820549558161        6.71912324216818     
   3.26669362869469        3.30898068065047       0.338115243113166     
   1.24185369459307        5.23155117538606       0.423624575267669     
   7.04097776998031       0.562088628752654        2.87685720654820     
   7.46889808525902        7.28886508838549        5.32986146598800     
   5.35776992841890        1.26270810439012        5.28760721049602     
   3.84740138225196        1.83769497895893        2.90425278160367     
   2.90350708374280        7.47901717115493        4.66482909458473     
   1.21360302308810        1.95175091179413        4.66140579476901     
   7.69104230377322        5.50748377956806        2.80530336149441     
   7.32789898409974        3.46480726392981        4.30046759774657     
   4.91579083264174        5.43604740826097        4.13676969220708     
   2.59666494382925        5.09324799117699        3.05712349291687     
   3.74736134204354        3.39589025496895        5.09957119260315     
   1.19592157459554        5.10980293092498        5.54258115310741     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.628917953087     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.481075598355880       9.476317186730807E-002  0.659596024000406     
 -0.513935453488616       1.403775317212769E-002  0.246354412746990     
   1.30493320895210       0.104011534001803       0.748565184864778     
 -0.197964747896466        1.81328588207241        1.58187658634471     
 -4.548657574547859E-002  -2.58977232504103       0.459948708362360     
  -1.35188160408223      -0.670999765615840       9.091554478329274E-002
 -0.368917902269976       -1.35734461449255        1.82010056345655     
  0.912836568659439        1.28493011117189       0.737169187183403     
 -0.214219035763826       0.282374748068676       -1.13727022703259     
 -0.320929825308660      -0.743235628427739       0.451954045226389     
  0.528176065169687      -0.271131156635901       0.510572458384390     
  -2.35946989874498      -7.589205520481607E-002  -1.78582386110982     
 -0.130920818242892      -0.467838796980754       0.150001701247788     
 -0.720012823471092      -0.782318763450784       0.159924498540049     
 -0.623584529068053        1.54548100970741       -1.09814793845028     
 -0.340851736787189      -0.653532639815571       -1.78808288046568     
 -0.458031701096794       0.808132241467277      -0.139731989750110     
 -0.864773286718074       -1.03938323235287       0.941641563284954     
  0.101279155851081      -0.125344150533474       0.811384935512706     
 -9.267827301780809E-002  0.261739441073282       -1.16896439948246     
  0.490119986853109       0.749880064360236       0.577576170524048     
  0.642109509265444      -0.819009158477849       0.458900317191621     
  0.385543652497663      -7.071628111407843E-002   2.06255032124800     
   1.54003730303227      -0.399154921635983      -0.710120502766540     
  5.411769790538245E-003 -0.405000905733435       -2.23071202362651     
  0.738884420151642      -0.850456107980281       0.640538217819907     
   1.25689872034434        2.07061919628213       0.734537755160963     
  0.128326155631892       1.048311480867387E-002  0.600850813243979     
   1.07109705132644        1.40936722255786      -0.715169345217794     
  0.371369691587238       -1.14592857349746      -0.917405477988160     
  0.826176436854244       4.353947881678460E-002 -0.359008748938553     
 -0.997574932099960       -1.52286751083287      -0.452204553830000     
  0.303520393205839       6.272651929985221E-002 -0.949703248746344     
 -0.410894993900192      -0.860951524772966      -0.640413131000346     
 -3.164652201293586E-002  0.695916574703975       0.204124195654922     
  -1.53072642944610       -1.38106717299425      -7.115630773127149E-002
  0.691133563363039        2.17667287124681        1.05168216467371     
  1.339885130311603E-002  0.180425018228836      -0.605600001546439     
  -1.20897992710931       0.791880999738343       0.347922136478736     
  0.983155249313703        1.83680290944211       -1.27938972025480     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1945864233527        10.8541285664476        7.53799641556685     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.62483639165282        8.19123070165641        17.0955804272298     
**************************************************
     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
--------------------------------------------------
  6.960604965573286E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14636382419298      -0.141177387393556       4.015551623586550E-002
  4.983491001369578E-002   7.94696162662910       5.649850003903655E-002
 -4.224861892058030E-002 -4.601602266407163E-002   8.13199316304946     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.47631409729960        7.21499104474852        7.04546789344640     
   1.32634519550634        7.49495271226484        7.11752759219231     
   5.33081481094013        3.12102790031476        6.90432819593789     
   5.32454747523940        7.44117627456510        3.06188621229926     
   1.36433958483101        3.40931255133069        6.94544892855818     
   1.18473105683131        7.49440171695029        2.67251456770636     
   5.29657506123326        3.61441799397263        3.08179538131558     
   1.16634739667507        3.67088280569117        2.65820729273567     
   7.35760747904246        1.35782368659155       0.796503433856051     
   3.35987225685219        1.45694405921483       0.940717681656645     
   7.13757875787359        5.19594342553001       0.865767399481312     
   3.31161618937986        5.54772430061092       0.754252670882705     
   7.42090153453361        1.53097242627745        4.76619853384748     
   3.27742077714943        1.49047741254263        4.65506105309322     
   7.34369878255391        5.41486531344941        5.10438269783815     
   3.11759361166481        5.58920000012353        4.82619454215443     
   7.48536610180831        1.97823894884806        6.71747077734181     
   7.49150208503828        7.42660126894034       0.550976171145817     
   5.42001366603957        1.43828692254926       0.611575482806291     
   2.90211301544060        1.22456269934228        7.19048932978299     
   3.19950616177344        7.63732523404412        1.13149616357475     
   1.15771486587014        1.47253105324162       0.692490421090155     
   7.08420698653625        4.75781315795016        6.83433181222996     
   7.41757402941803        3.30185173564733        1.31774782746622     
   5.06867905799446        5.47872644560220        1.31005447069876     
   3.54879207295160        5.66283107087551        6.85322415426949     
   3.33601830502123        3.27727336900630       0.546773370419317     
   1.35204147224771        5.48273957813760       0.446605543303028     
   7.15851719308196       0.977713310746668        2.86651234412621     
   7.76862341720172        7.47155090965180        5.44786922201226     
   5.16019923213674        1.09125096515456        5.05960575422664     
   3.53610049758443        1.73840561396859        2.67602820456683     
   2.83916849713779        7.49571835447722        4.52200255819788     
   1.26741637193965        1.96232210514455        4.45449643472839     
   7.45044132400364        5.76056908006235        2.91327369069245     
   7.08485430577323        3.48700180507019        4.55143874122163     
   5.55749370039388        5.90749399735610        4.91273487529937     
   3.03832114368218        5.21316718562385        2.66692245109243     
   3.64169840498249        3.48619427412598        5.06406306453640     
   1.09889394076039        5.14663634086167        5.39093598894082     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.259843475709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.252551809602461       0.577392293655790      -0.676589476027502     
  0.145740916317757      -0.268473942996218      -0.576097244238911     
 -0.641426606676137      -6.521606190666818E-002 -0.204789667695496     
  0.305306765372495       0.237863781254743      -0.411831242817916     
  0.137958189372541      -0.133464635178968      -0.114143870624286     
 -0.493043018540493       0.478089799349868       0.330827590928596     
 -0.656027828341646      -0.142727901411225      -0.871123761615763     
  0.276619012545834      -0.716022167941773       0.699215174410521     
  0.124093566510967       0.971617125026169       0.196265577701000     
 -0.351761998605252        1.51526785169286       -3.65499796790425     
  0.978592043156555        1.39620226122444      -0.352995307112611     
  -1.22123118377424      -0.944731092202604      -0.230270912807200     
 -3.419713370827014E-002  -1.01716822824790        1.19569153687334     
  -1.37854478164055       0.352414262315786        1.26864478171473     
   1.92750503609321       7.729587096598177E-002  -1.19573994340828     
  0.258289208824178       -1.31986166288229       0.674619166948541     
 -0.165624038990636      -0.781522710405188      -0.401217716495394     
 -0.620349099629788      -0.951544255393525      -0.670514920616430     
 -0.519279000029935      -0.516647112401515      -0.602442989762158     
  0.941563164587141      -0.153533101190282       -1.79925399208060     
  8.510988601838187E-004  -2.62278372449662       0.823438647028468     
 -0.333984955758916       0.194456743420633        1.64207743189512     
 -0.988703898351601        1.06107365026574        2.15942262943033     
 -0.355372869415411      -0.373502114562237      -3.800118961886161E-002
   2.45075569566690       0.295773423668198      -0.522246181378537     
  0.396709977356178       0.707534443016351       0.837384106451935     
  1.421638352369483E-002   1.69538715658054      -0.248073787768413     
  7.062780436712054E-002 -7.440731875614236E-002  0.544224162246153     
  6.362906544367730E-002 -0.132176416528508        1.39198503753856     
 -0.538736160287419      -0.742204430366076       1.198998253918239E-002
  4.805178764559339E-002 -8.158320960713748E-002  0.234465595409789     
  0.753014791964474       0.574514898095692        2.00592315880673     
  0.292784839667936       0.286979929921472      -0.263588119792255     
   1.22912360953910       0.124971532951824      -0.329925732258250     
  0.669444089889504      -0.121559346966833       0.441739067334786     
 -0.768651441194579       5.009449616223035E-002  -1.06986715931642     
  -1.36458838472729       2.729412903998292E-002 -0.678886707915180     
 -0.945681706763415       7.565287395517140E-002   2.00023809802347     
  0.335445623043124      -0.184547985348342      -0.302100705609993     
  0.227469375272349       0.640288160605524       -1.22302146362259     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.7037769401499       -27.8316869697338       -41.9854275481507     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3476174827156       -13.9330578658733       -7.61982263959592     
**************************************************
     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
--------------------------------------------------
  6.960604965573286E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21513574643356      -0.137689139440698      -3.488722362748264E-002
  5.122574161846485E-002   8.05202980173534      -8.461555329579905E-002
 -4.110815081954781E-002 -4.477385647344882E-002   7.91247642981672     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.79879573972162       0.421074889397530        6.39077828287114     
  0.616355039157833       1.265935719607569E-002   6.51703299244536     
   4.97848880469424        3.88240231907133        6.30616992680095     
   4.88954943077264      -7.184729279396822E-002   2.43743728831246     
  0.647175591857662        4.18355801022086        6.54845290212701     
   1.05056909364050        7.83255175688501        2.57358863607239     
   4.92401661553224        3.72264325492284        2.39129716974190     
  0.958156814791084        4.00360065414124        2.48135650281255     
   7.27820130410320        1.95533441727243       0.665892616274948     
   2.70289307835881        1.96494544565502       0.684751189614608     
   6.91747675960440        5.94232669156272       0.515880464669666     
   2.85154331993101        6.11748576385524       0.610310852743727     
   6.92514990331459        1.88449262229886        4.42422948491430     
   2.64039564809377        2.04546238207383        4.54934374218782     
   6.89789047592352        5.83925790404011        4.32973797589539     
   2.85093621045926        5.90298604482548        4.57244772915041     
   7.20364411263821        2.16578268183312        6.28649784380185     
   6.68499408073641       0.131068825113604       8.073122114022930E-003
   4.46912329437239        2.21456198921966       0.158468212139234     
   2.23955400253971        1.64116368228808        6.31706292798799     
   2.91312634051164      -2.035555336931614E-002  0.821659583798857     
  0.831166242573997        1.80587362357354       0.852048085902861     
   6.85086436216704        5.35071261057942        6.35926341013535     
   7.22080379360567        4.01613908528643       0.932835015197563     
   4.75822472041734        5.92058065056883       0.788296917286530     
   3.18945839672800        6.17776003979593        6.33378300083328     
   2.63078920538515        4.13123005325772       0.343128050413114     
  0.777438340387064        6.24505512124889       0.405887400181575     
   6.37412291667800        1.85267841681068        2.47718248904988     
   6.55777898541362        7.67259167442393        4.76753612786995     
   4.88267326121468        2.01951813293187        4.68506826928150     
   3.03625519407447        2.44543350469173        2.69973792377482     
   3.23158111520232        7.87211044445202        3.98901618344005     
  0.605488812757295        1.67069362100099        4.03113026583956     
   7.12794061331503        6.47209752987949        2.57895269839536     
   7.28828427684138        3.88397314010173        3.96516577821385     
   4.91236176551853        5.25854014400815        4.17023579397052     
   2.69836090770719        5.68182797421060        2.66697496189905     
   2.37762520921610        4.03320050188229        4.88817081092063     
  0.727436482827499        6.48972768714377        4.84784990446423     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.232397429907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.258797928783334       -2.61543147110144       0.448317592500025     
  -1.04876525964358       8.063908456190759E-002  0.542394763243227     
 -0.735321384978800        1.83677080429090       0.273665567686344     
  0.288186864898666      -0.794977870698441       0.442523701736970     
  0.676567971086050       4.075608818252303E-002 -0.132620525259416     
 -5.341770575874060E-002 -0.123440383664654       0.196399449849725     
  0.388134872220256        1.56359843961776      -0.257303830536895     
  7.910563117903888E-002  1.812047284156663E-002  0.521236554843169     
  -3.84593392627003       0.282255269645183      -0.708898381800536     
  0.177762040686300       0.942503606004613       -1.55689237585572     
 -0.358284324050600       0.881045968468167      -0.118283679053972     
  0.119186333757350       -1.70129963484007       -1.47229391867832     
  8.659524996089737E-002 -6.343145494231029E-004 -0.980579415102288     
  4.430185430026716E-002 -0.276817562089398      -0.763336287152617     
 -0.137149879573936      -0.117157240420050        1.58699187279306     
  0.812871226210678       0.709514442702665       -1.01225286098482     
 -0.183727532968189       0.439741459637227       0.347807118583721     
  0.241553018775563      -0.673998008978385       0.807433135600721     
   1.21045182665502      -8.087538920669772E-002  6.503537704811642E-002
  0.585058686005952       4.620073342560460E-002  0.467251471862453     
  0.136778296924539       0.585513996107789       0.647782295197548     
   2.53569930735988      -0.290008809635863       0.730966682167530     
 -0.392229623380801      -0.192484500068124      -0.179852117106213     
 -1.335167881784421E-002  -1.25807516754918      -0.652338057921219     
   1.15495044467652      -0.114051804209379       0.369351698151704     
  0.220585753189872       0.628461971179731        1.13539980336671     
 -0.895573512680764      -0.581270012646694       6.686628140019124E-002
  0.816820827458305       0.398509781909325      -0.102592326454550     
  6.044858930830346E-002  -1.24269740449106       0.349910230268289     
 -0.445430314136350       0.460374485661094       0.140396474278528     
  0.251127878845271       0.910134814941912       0.628124142564740     
 -0.649297685629578      -0.564484753631362      -0.225385184746507     
 -0.453832913562430       0.706074855389246       0.378204082279550     
  0.115469778863330      -0.269330343420200      -7.881382454317878E-002
  5.213059075485204E-002 -9.141419823989615E-002  -1.14251993487329     
  0.233494544493800        1.75542879605978       0.286809635864976     
  0.805786945314889       0.446212575944635       0.646321517545319     
  -1.36903945309763       4.744187858242381E-003 -0.481970346919576     
 -0.212009532600594      -0.695482413584734      -2.566407275757862E-002
 -4.906375924086054E-002  -1.06992240773408       -1.18868520272691     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.5195435346358       -25.7458262601266       -6.08716267459203     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.98707502439971        12.5251695390736       0.273741064422469     
**************************************************
     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
--------------------------------------------------
  6.960604965573286E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22151741501984      -0.135712338946924      -3.314720577016086E-002
  5.122376368493255E-002   8.05099355265227      -8.549900840154384E-002
 -4.107175728974755E-002 -4.473421765127658E-002   7.90547142129609     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.80114244418434       0.417078310519517        6.38703303978373     
  0.612226482951518       7.357852815007100E-003   6.50263147553797     
   4.97700851745800        3.88638509658696        6.30956827454049     
   4.89028299562421      -5.817217534592477E-002   2.43606078162243     
  0.638106914225173        4.18287986053333        6.53997340862437     
   1.05674080176040        7.83907785581785        2.54960368086890     
   4.93728456013684        3.71479257736380        2.38341961143718     
  0.933266214567894        3.99572338597211        2.46738529080909     
   7.30510345102172        1.97215226047795       0.653518752434511     
   2.71039873110177        1.98812828507626       0.693719449878749     
   6.93139998884632        5.91033462390625       0.504445973686150     
   2.84752101568573        6.11947919931543       0.621691727550224     
   6.95001868230148        1.90216566770899        4.44842599593242     
   2.62538543405482        2.04721586662979        4.58390930773297     
   6.88179254883058        5.85768635459840        4.34356674674681     
   2.89634465869483        5.91139073701757        4.54140186122677     
   7.18099666261121        2.14688255962791        6.26194226356356     
   6.69135440250399       0.115815238876549       2.943190122904304E-002
   4.47132458302764        2.22093360169649       0.171602067285135     
   2.24749146462068        1.62933746797200        6.31539472424715     
   2.97033445764900        7.98454341674084       0.766094653527752     
  0.877736832006893        1.84012406212018       0.790942148603896     
   6.82656808650829        5.35556062626447        6.32858271604430     
   7.25804221807160        4.03981379108014       0.941741328220209     
   4.80363473228632        5.90565766314768       0.795234411777581     
   3.17967616127293        6.13041809497801        6.34207927979663     
   2.66375943687594        4.17225092379801       0.319060490152667     
  0.752956463080303        6.24652858311732       0.406218915205663     
   6.38253372694510        1.81740344355567        2.48012328280426     
   6.59210427008162        7.65241723744860        4.73368607003585     
   4.88047965626017        2.08522948153500        4.66154413737644     
   3.05330802886907        2.44523494046237        2.67210184641466     
   3.16827957058744        7.80887267108851        4.04272027400383     
  0.646682989192544        1.66238517483780        3.97603280214051     
   7.11148969955430        6.46283077467979        2.57990130263332     
   7.28353672021822        3.93875674873847        3.95378424121396     
   4.84842262425562        5.25990138241877        4.17750955227435     
   2.68193171002636        5.63417839524168        2.69336526286694     
   2.35820717657341        4.03814269967899        4.94863783644938     
  0.702553193373474        6.44335158446702        4.83832224527833     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.984886897990     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.728925870944931E-003  -2.41398639826542       0.431083655544265     
  -1.05641122713970      -0.273380040307449       0.459193897273023     
  -1.07229384470109        1.95192971517593       0.258886664907480     
  0.550985859666351      -0.925452542557776       0.369951453754765     
  0.853001479325475       0.328442780241710      -0.151812656887712     
 -0.391046021844361      -0.391203219944354       0.327303105496801     
  0.433217640607981        1.61623809406468      -0.117322352554544     
  0.288298034480017       0.147950428394443       0.801143934666004     
  -3.61070308559648      -9.026165371247580E-002 -0.421346617142640     
  0.527071819415718       0.751627052411920       -1.62241871355140     
 -0.567365920235701        1.45696363203393       7.092212547826147E-002
  0.489346834036617       -2.29957464620733       -1.63769264701521     
 -0.184335814858844       1.122383498832016E-002  -2.11928985174733     
  0.322025820928356       0.158164138845027       -1.76247247807293     
  0.265389963380915      -0.528834285987213        1.02842381436178     
  0.274506639712216      -1.740633371393203E-002  0.125038636061988     
  5.666961339704375E-002  0.485274747813367       0.787223189935016     
  6.186052921902328E-002 -0.879995585813396       0.433884077931604     
   1.33767341301613      -0.248684108635595      -4.483218260675554E-002
  0.486034751662027      -8.816758085086129E-002   1.03526033767064     
  0.120697185398234        1.14868293404946       0.615475000979101     
   1.75867398247041      -0.318783463090989       0.834767171811069     
 -0.275223409382010      -0.242128625822071       7.491780720071500E-002
 -0.261444441153556       -1.19409144192896      -0.777607094217614     
  0.953110476407708      -6.868855072235489E-002  0.377529754949230     
  0.283547505032072       0.943857799980137       0.815590892327239     
 -0.974277749132575      -0.574828886848494       0.147786146465990     
  0.742607247008389       0.427711668433679      -0.172084229057562     
  0.227493598311131      -0.899265748294656       0.548973048260328     
 -0.834118094690585        1.33569727169219       0.610158236435970     
  0.178437501773300       0.255994975140459       0.883750212450716     
 -0.790501077425354      -0.751815349225648       0.138384516890246     
  7.662437016742574E-002   1.15696399693731       4.436231913973637E-002
 -0.241556260045492      -6.207613946051806E-003  0.292621269575189     
  0.134603737034269      -1.503647944306147E-002  -1.15586972204421     
  0.109511284776132       0.894646920999831       0.356356082571386     
  0.917316015968353       0.493880105726324       0.622192003988959     
  -1.32672868612747       0.123713197986249       -1.10854133310800     
 -4.869667500304754E-003 -0.669204642688878      -0.433527817276169     
  0.164123190283322      -0.796228614246070      -0.965456654337017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.1547352287502       -19.1022211013965       -1.78275211682953     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.23900968149876        15.8073266103279       0.216873412533724     
**************************************************
     Configuration num.    722
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.017924787654442E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96564259936549      -0.308073696322353       9.896776875377930E-002
  5.188396183499461E-002   8.37098766462629       0.177735768550632     
 -4.115886590566659E-002 -4.482909393634878E-002   7.92223804428200     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.42094755760906        8.04813798680058        6.57111353277573     
  0.435062606862134        8.20148452604922        6.54140069312134     
   4.27699896935316        3.93146720871229        6.64626056413641     
   4.71205793243603        7.56076786486580        2.57367607955326     
  0.475173704481522        4.19193603089350        6.50667312674138     
  0.687156436798499        7.86349155359968        2.41499365746459     
   4.90082938326587        3.56229866529931        2.58776591971410     
  0.713361696729138        3.63841260794816        2.37543284883840     
   6.65288855989746        1.46647104383794       0.476270986264266     
   2.69071114403973        1.95273492065150       0.699422513495887     
   6.50069948886755        5.61708669222911       0.684375618349223     
   2.53020164349421        5.92448624190067       0.601743357991142     
   6.70836215502365        1.64706807894689        4.44165998980192     
   2.69445961187106        1.65970133812457        4.54128331070201     
   6.49804098739862        5.86377096474766        4.66853391750528     
   2.46615415317595        5.97961661433760        4.43763134544559     
   7.18397911607960        1.53823276300320        6.16850176087942     
   6.58662290702399        7.99396823390768       0.840732377358686     
   4.60872837026064        2.12170022469587       0.368355819249848     
   2.61737189129125        1.23903238536858        6.45342103083380     
   3.06105740777891        7.86651693880320       0.841978627930339     
  0.808820058157311        1.62344195094781        1.01002219015676     
   6.25376124958310        5.62135784171961        6.38089967759584     
   7.09926324725724        3.73918398535233       0.685932796409829     
   4.44812862828800        5.33222477016556        1.05483726044443     
   3.03764884452783        6.10418208633581        6.68194586088665     
   2.13926426165472        3.99656350156705       0.185329376455720     
  0.622123647176642        6.45985107066797        7.98597277770151     
   6.31743561325276        1.66976753508630        2.62230446275075     
   6.26339595226684      -0.217652861438465        4.76683488048188     
   4.41247079654849        2.09608496731661        4.98452833583777     
   2.85028681029071        2.44183085007642        2.58581282007427     
   2.82266995306376        8.01375709010876        3.90608752246895     
  0.707368200256862        1.40307097763007        3.96066556607980     
   6.76428314670153        5.89233257537215        2.67081766437339     
   6.89437376259915        3.64518867589177        4.45620371902150     
   4.47079424650962        5.86418356144783        4.29740270721563     
   1.84149214543812        5.74890363632154        2.42189327374795     
   2.40513703367628        3.77020856735882        5.05168965959850     
  0.645683554981417        6.42781785832699        5.07922221939913     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.399558167519     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.246647557691907       0.118501118911375      -1.926456133882060E-002
  0.572258425785713       0.722717740945517      -0.792153953799164     
 -0.113792062952250      -8.348428925815854E-002  -1.19905034163878     
  0.342308637632853       0.523548087404951       0.257040345630811     
 -0.768441995833501       0.186585486155062       -1.53993048036064     
 -1.848851368284856E-003  0.794396880617268       0.648543069002798     
  0.266513708760555      -2.180217014146172E-002   1.04194109038098     
 -0.623126632768183      -0.255666422898224        1.29020229453448     
  0.199940612309388        2.40726678211871       0.493834802860661     
  9.132427257992096E-002  -1.48344344515005      -0.975419082442443     
  0.855717853970493        1.40534500299604      -0.642509181831596     
  0.159375018216204       0.702343934413330      -0.665612806667224     
  3.273502792045922E-002 -0.380445805160480       0.263731416998858     
  -1.89836244614174        1.18202528737304      -0.918858203694771     
  0.797520425723124      -0.182245481185777       -2.68967466942594     
  0.783487294502109      -0.116267442986019       0.931863693811336     
  0.133520333446462        1.27888382044279        3.64810087735991     
 -0.757338776979200       -1.70321252252519      -0.984283035508956     
 -0.515795193411167       0.295427408609811       0.101481917531577     
  -1.35501171951341      -0.561035973526638       0.583338061363167     
 -2.202239755365408E-002 -0.621803323986674       0.472228811051339     
  0.356706059914288      -0.297698872844116      -0.945144591071706     
 -0.783920735379937      -0.393872673395658        3.67427422716081     
 -0.640233004089804       -1.14233146457763      -0.120573853972245     
  7.931710347185053E-003  0.579204406662195      -0.352444355376716     
  0.104229367063867       2.596324238567768E-002 -9.826142380806009E-002
  0.747715042113633       0.209114321152816       0.565606863155579     
  0.196844094256758      -0.978631929716638        1.21341772761479     
 -0.395544136105070      -0.138288855526046      -0.784680051442488     
 -0.650793324258524       -1.43212236647207      -0.693946226258532     
   1.87158253874237      -0.295079766039863      -0.653285113837294     
  0.439083948752103      -0.182449581312235      -0.371955689336398     
  0.145904253855710      -0.375443599151199       0.844984291639086     
  0.400169500418384       0.148880439250930       0.152559016161791     
 -0.130206628998773       0.478845567480937       0.786667876339614     
  3.657520483095904E-002 -0.236052658812051      -0.532752726951597     
 -1.240741305310892E-002 -0.638107195826495      -0.439622878821691     
  0.745866945390366      -0.141866435973025       1.598376336116827E-003
 -0.598562017338634        1.32434927190156      -0.291040985712578     
 -0.262406975260372      -0.728993243684627       -1.25812745554738     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.2684831770637       -46.8000337214415        5.37664506778420     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.72276240693778       -13.7561833573102       -4.22904790933802     
**************************************************
     Configuration num.    723
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.017924787654442E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97257376036729      -0.319849280516757       0.110152018614186     
  5.193115341883825E-002   8.36774840932549       0.164629574984214     
 -4.117181268693251E-002 -4.484319521102344E-002   7.92473003430226     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.44108636328528        8.05306314503278        6.55574508352940     
  0.428245447001861        8.19912458428712        6.53442745946235     
   4.28828587098617        3.93884044653771        6.64227570815683     
   4.71318918637128        7.54467021971969        2.57298381461726     
  0.466047026096942        4.20113164200143        6.50390969727782     
  0.685391770909450        7.86685120234367        2.41172859754574     
   4.90409293685449        3.54921016211222        2.58458116971574     
  0.709690616728447        3.62781788283524        2.36806354470542     
   6.65210385730035        1.44168212772685       0.474165092471834     
   2.69819239189731        1.94596535402574       0.710448536843364     
   6.51407756275528        5.61183163548605       0.667467881933717     
   2.53991651713939        5.92470721976876       0.614385587783612     
   6.69006778149463        1.64043450920744        4.43443680996115     
   2.73553734711505        1.65221216115855        4.51546580950891     
   6.50056141607309        5.86100935171125        4.69582627753890     
   2.47374030038838        5.98591855022710        4.41484082695960     
   7.16919075765702        1.54437423982302        6.12600447348588     
   6.63325012612737        7.89165609114798       0.835733508556130     
   4.58475520032949        2.09834844271094       0.392258956524246     
   2.62962157878512        1.26649386349709        6.47293940593000     
   3.04877863116096        7.87768442228033       0.816358232539187     
  0.869748811600403        1.59929541657494        1.02777565559169     
   6.31918443793079        5.62973658721908        6.44249740817146     
   7.11215634856818        3.66398116605780       0.716009914155814     
   4.42594179735605        5.32392176538819        1.03505878919957     
   3.06448869685290        6.03021617482924        6.67804534938835     
   2.18829788039919        4.00158571935446       0.135395720282580     
  0.628051396521642        6.40819492096428        7.99407524697994     
   6.30483375027026        1.63918602227588        2.63888672910841     
   6.27150622478931      -0.209367159543113        4.77192398153976     
   4.39245731049061        2.05423183634143        4.96841213300731     
   2.79997766359294        2.39075521547860        2.61573762528898     
   2.83861986092525        8.03718338311816        3.93610965174679     
  0.671176522950613        1.36102714460366        3.96614560608484     
   6.74244178949369        5.88458809916289        2.67516853107636     
   6.91242746203165        3.64024933639465        4.45673225310338     
   4.51507271149218        5.85181013498432        4.28618200942893     
   1.88328114112377        5.76424136852404        2.47526751113356     
   2.42520623164662        3.77110078356433        5.04762245025525     
  0.661526483486652        6.45251473579787        5.04194591608369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.137315566390     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.117521675958679       0.121621735176017       4.459958030153820E-002
  0.595898726319887       0.735922517646495      -0.736892835171034     
 -0.304314343214083      -0.328055893347016       -1.08350025380071     
  0.516169690054890       0.565562376209394       8.118919860045781E-002
 -0.445955852336090       5.994078841073865E-002  -1.52274928905996     
 -0.153554785738079       0.728113685548154       0.686371018069772     
  0.143996912651564      -5.071262151308066E-002  0.900805175991646     
 -0.539087925077131      -0.198529792431622        1.36531081380193     
  0.130446244089667        1.82439810545431       0.559963332534146     
  0.165287841052022       -1.51424964948365       -1.12436943802772     
  0.953743618932326        1.13351946560263      -0.238404614254927     
  0.181082223848155       0.455529245404421       -1.08595441664836     
  0.414511679598900      -0.500805653096264       0.125549829562525     
  -3.26298858882130       0.887481538345040      -0.446153801119657     
  0.919310240860447      -0.248758679863008       -2.76176075881979     
  0.934551717387615      -0.262957738471184        1.34575107768979     
  0.373621706995412        1.18656392511583        4.48792385572017     
 -0.854277689893394      -0.896865820642052       -1.04171533208993     
 -4.742336790419954E-002  0.396011435470406       7.648890610467410E-002
  -1.28879480390485      -0.719011425797430       0.243560834283009     
  4.984780345747750E-002 -0.956767740214329       0.531930865151114     
 -0.437256238513963      -0.217874583728364       -1.04172918874548     
 -0.842980943736038      -0.369070308582110        2.96724295811789     
 -0.772080891872346      -0.407823427520274      -0.271056442788953     
  0.191263024003436       0.527235732976849      -9.030842050832787E-002
  7.240641236055269E-002  0.665896753430143      -0.104598134078178     
  0.394298848231549       0.130076222878347        1.00709633654755     
  0.573700521955792      -0.828985405345244        1.06152789374014     
 -0.518711500779983      -7.020971795509723E-002  -1.12208888071670     
 -0.845074896080877       -1.65888743306248      -0.637133445689306     
   3.09615306663470       6.143321968826566E-002 -0.471242297449914     
   1.03338807689664       0.248435917774518      -0.535501511732491     
  0.322219040755308      -0.472663582348221       0.777447874697953     
  0.294610362528418       0.325407703441383       5.375770695900303E-002
 -6.089447387660161E-002  0.327268944533546       0.771961085615269     
 -7.593996735767905E-002 -0.303506823698707      -0.576091541991511     
 -0.295889646846565      -0.594737917067572      -0.211825003462209     
  0.594476042007477      -0.310073058418910      -0.619207365392956     
 -0.629218348302383        1.19009100171004      -0.381878379384621     
 -0.452171712922689      -0.684714981890413      -0.991023490089881     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6398479875474       -54.6310385353645        4.84365192525859     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.14905043533207       -12.7370763177907       -2.16714145450893     
**************************************************
     Configuration num.    724
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.017924787654442E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98039963645005      -0.330989122602868       0.118203311680120     
  5.197144671191511E-002   8.36202859294182       0.149827893934637     
 -4.118480135446125E-002 -4.485734210705392E-002   7.92723008656947     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.46114288421359        8.05665024944557        6.53620906806069     
  0.421715016443009        8.19455141402717        6.52535629418246     
   4.29942498355142        3.94310250287776        6.63365119245335     
   4.71470018222833        7.52773937462158        2.56793434678581     
  0.456059518940482        4.20854421396387        6.49821333456596     
  0.684284899108552        7.87070651656588        2.40751876131108     
   4.90757373309073        3.53482092697790        2.57959761028331     
  0.704833132198336        3.61626714989548        2.36317155013100     
   6.65314596115371        1.42443186327181       0.472899879106694     
   2.70713404382855        1.93201484734872       0.717873173788097     
   6.53016202135989        5.61287501959465       0.643912201847098     
   2.54951861920443        5.92523835185732       0.619691623333934     
   6.67220509602985        1.63175814986741        4.42421838567821     
   2.76426811939244        1.64574785306343        4.48551498007574     
   6.50878630827984        5.85833888764708        4.70900865589889     
   2.48608223895360        5.99054704223457        4.39402495632028     
   7.16208509039238        1.56781860549916        6.15391170582502     
   6.66432689964843        7.77770946751950       0.816987535758020     
   4.56186801797027        2.08271549115071       0.415506310100702     
   2.62277321617498        1.28321383735829        6.49441721201507     
   3.03944593757365        7.87918312758526       0.797054290982675     
  0.918821775370440        1.57026756012484        1.03278097786881     
   6.37115627495923        5.63054061399886        6.53755451711970     
   7.11396797834467        3.57936585527311       0.740690292202935     
   4.41264100577133        5.32069944436852        1.01633365993546     
   3.08944489168906        5.96493506111599        6.67049913048024     
   2.20048284371808        3.95826156605009        8.03030077627769     
  0.643347871373262        6.35124741845977        8.01589189051265     
   6.28621989711172        1.60555333331904        2.63825810149536     
   6.26786835818678      -0.227425149479614        4.76104149603812     
   4.41675402261494        2.01192230849491        4.94202556962924     
   2.76603783418392        2.33960412369370        2.64481321642484     
   2.85958310233757        8.05606080737245        3.96996203318336     
  0.648746065854154        1.31882331426739        3.97119420918733     
   6.72175818491347        5.88245236524631        2.68767266711959     
   6.93284127464606        3.63300358423421        4.44012478090937     
   4.55634472246318        5.83066500925095        4.26637454296273     
   1.93345005696377        5.76677351804452        2.51992829598985     
   2.43620342644380        3.77756165613615        5.03757219932506     
  0.665585186292690        6.46782941417280        4.98662901404333     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.293211514654     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.378352700833141       0.102515774183435       5.911559435135562E-002
  0.625163005240596       0.675764944450722      -0.734490494383957     
 -0.399127835840359      -0.544265135876350      -0.897557339010865     
  0.631163258081757       0.534814565292076      -3.092259272030280E-002
 -0.118320518034752      -0.123420937849169       -1.35331700476887     
 -0.167410935681055       0.582377060847529       0.743783974872199     
  8.115393902752434E-002  9.340292842939091E-002  0.729065330882506     
 -0.424432585399565      -0.148336635718683        1.36523064226516     
  1.047970487350507E-002   1.20885436553548       0.505138184049560     
  0.188265867044293       -1.45654345247987       -1.27549175197904     
  0.921772938463794       0.908264429825910       0.433382726500991     
  0.242391278309810       0.142165302920733       -1.29665950408541     
  0.668981806981965      -0.595661123959208       0.968169651406647     
  -3.82435319037917       0.820184934404069       0.141338220306459     
  0.932470297274892      -0.297742322502990       -1.96173284137320     
   1.00654769559748      -0.412972017827680        1.79050774378844     
  0.181131880911355       0.845524314964209        3.76238879300434     
 -0.857107900828800       0.107608117518470       -1.03768096109478     
  0.432885504617405       0.416348922140092       1.085432485882924E-002
  -1.03089024148037      -0.782668157298721      -0.270209343417236     
  0.131037087358565       -1.06316054911349       0.571946832009181     
  -1.15175808734664      -0.181723895374674      -0.986733598285775     
 -0.799267627205535      -0.343522371035273        1.52605382672359     
 -0.707672086050627       0.349727508743952      -0.316696223468302     
  0.447481581567455       0.431051909268519       0.195585325271670     
 -2.267962903988820E-002   1.29651767020238      -0.254550763601867     
 -7.249540137071973E-002 -8.035092589049923E-002   1.23096942540652     
  0.784556958250692      -0.577402757531296       0.830795762881591     
 -0.475997245779851      -0.149420256952345       -1.22842273691416     
 -0.854770785726077       -1.43522091385851      -0.394315736416392     
   3.02508214153840       0.179556586994251      -0.362890615252039     
   1.39617428105997       0.549968985908385      -0.678992178797606     
  0.488294349333254      -0.361557217987201       0.812260930600680     
  0.496268437638129       0.450475439924905       8.443536099108107E-002
  6.123663036302204E-002  9.207049517737692E-002  0.151490117171606     
 -0.121077789868886      -0.463169572902946      -0.592486609620156     
 -0.568893825349321      -0.557256216725524       3.506832019472638E-002
  0.375978504231100      -0.337028499574759       -1.24077204476300     
 -0.541984188710880       0.699813590805588      -0.456188214167164     
 -0.608545270575785      -0.576274102774561      -0.609253585272904     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1455822822381       -63.8663767649547       -9.05038042448953     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.291553619233778E-002  -12.2738033257367       -3.57600883762349     
**************************************************
     Configuration num.    725
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.017924787654442E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83913642887916       0.107048028645533       0.121567103852634     
  5.089559128968164E-002   8.00878102328114      -7.349982992104043E-002
 -4.272715143743827E-002 -4.653722699292268E-002   8.22410086368533     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.54473591254253        7.92422057682388        6.64484572128053     
  0.680650049451147        7.87059042483864        6.58116985823269     
   4.31072357311417        3.90687659986164        6.67184190717489     
   4.70999815470321        7.76870390722614        2.58978625394741     
  0.514098312079557        3.97272771340909        6.61816759888100     
  0.669164740261175        7.74061527114561        2.50294724800189     
   4.71531253559273        3.78868180262554        2.44946268679803     
  0.752999337159832        3.58544872332501        2.34164438237546     
   6.42665074094268        2.04312235162249       0.715223536593244     
   2.66079024654501        1.78681124679727       0.487054260639136     
   6.52161793535720        5.79665687446679       0.479440481287711     
   2.51489114680450        5.82047490306612       0.461895734631739     
   6.72758160693841        1.81470015596640        4.64907746274814     
   2.62467589855770        1.95872805808011        4.52774019588972     
   6.48624683227784        5.91156061811975        4.70765547094390     
   2.45208342453439        5.91620374587944        4.51199685407252     
   6.97924025180958        2.20816569176942        6.66233883250600     
   5.90316854271100        7.87452593378639       0.378118690717968     
   4.45195475954883        2.34417740128967       0.270858011591474     
   2.20881613977199        1.77248777811790        6.74586134297992     
   2.62836264279668        7.74950284173686       0.277990475418144     
  0.568573020295608        1.42672809551737       0.648037499114699     
   5.92858879117466        5.42076051840572        6.57635657640614     
   6.87622713972339        4.00222050677543       0.940256106002056     
   4.67602088248377        5.51953651514749       0.667218697174669     
   2.96238731949200        5.98283337957272        6.73078781916186     
   2.33472587634127        3.98901715638016       0.269666115218223     
  0.562385462495727        5.97879812111946       0.227171915470980     
   6.53482800632119        1.83689983243049        2.84801941639719     
   6.63158637728334        7.94773577316222        5.44519376628754     
   4.62635199214769        1.93891401958334        5.04857161953461     
   3.02336873885453        2.00324880338955        2.46497719972372     
   2.34961602199766        7.97026908714042        4.67076678834127     
  0.642722010121818        1.94728248352033        3.97716837679264     
   6.52697747759868        6.52439342859059        2.79398179374406     
   6.44801777905923        4.08591774115819        4.00092784612083     
   4.36552026627552        6.10288430021812        4.24040110197144     
   2.13591168227721        5.75556395369770        2.41502269295965     
   2.44382150990320        3.79128852006418        4.54222470827694     
  0.572722818342780        5.74483330136341        4.89389757529646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.243472656875     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.682550050215507      -0.159179005667825       8.173328903187978E-002
   1.08512447578986       0.997421846467666        1.44566918661793     
 -0.701797007091734      -0.778469833980020      -0.298480934481794     
  -1.11585959444087       0.579750227928296      -0.888987461876763     
  0.588515632872905       -1.30320299775854       7.517285857667245E-002
  0.354008822334085       0.634513700181362      -0.946935080240625     
 -0.673892310587694       0.730090938939240       0.842902177010374     
  0.354867909415094       0.664806489923812       0.782114541349020     
  0.777063061802301       -1.93665331472740       -1.70401957371699     
  -1.49530538266882       0.229871896562698      -0.375555016617043     
  -1.03295101959145        2.22335568303758       3.501331309624180E-002
   1.09067277441344        1.25326293165414      -0.652245828986071     
  -2.15781114737302        1.80498847316789        2.51684820616299     
 -0.392162358824865       -1.62853842663817       0.917013953207829     
  -1.24370844546010      -0.211616638488366      -0.547466013968609     
   1.04413274812332      -0.414847559755171       0.394893377096576     
  8.806961332880499E-002  0.586177722298751      -0.659551615975994     
  0.849704195947261       0.117577478918161       0.205621708647817     
   1.27232140680787      -0.118459629693445      -0.176327860260847     
  0.529414076624755       0.376219986400944       0.440866348084619     
  0.706981490158597      -0.532687756889195        1.39052548891093     
  0.601539460108054       0.214173625118820        1.25551635627709     
   2.05730499069523       0.632874278992215      -0.371147679136637     
 -0.489881070939231      -0.804327849326574      -0.262776966677295     
  -1.64612450676978      -0.462866420815271        1.16501792417337     
 -0.816603905897087      -0.792816471403926      -0.670926300163010     
 -0.564361529141780      -0.394083858836892      -0.119197327869866     
 -0.291496968999605       0.623266639687293      -0.875412497403851     
  -2.00441217333107       -1.41118500233960       -2.26338413162070     
 -0.691530022253633       -1.97250262775769       -1.51328920705112     
 -7.007786398932057E-002 -0.405727636847378      -0.282916621506930     
 -0.194744363130254      -0.441608689081795      -0.894717178460978     
  9.991142449481111E-002 -0.308803582287682      -0.960696564635159     
   1.64867009903790      -0.819907319934289       0.834247535996956     
   1.46977492426005       6.317888734400519E-002  0.130368948870200     
  0.239064429731321        1.09462011027348       0.793987396969345     
  0.359148704650150      -0.165772082392250       4.598597037789124E-002
  0.265260104756044       0.395880364870382       0.127825061510314     
  0.573457253449371        1.53456450639334       0.561666392741292     
  0.211873414097817       0.303513400615742       0.418197879274134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8958634919743       -7.66465613910442       -38.2906686261968     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.4201790703156       -3.09924450083713      -0.750689357824627     
**************************************************
     Configuration num.    726
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.017924787654442E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22980875522058      -0.152181848514640      -4.907021601485068E-002
  4.997692562292504E-002   7.99396291108670       8.643274229508040E-002
 -4.170197484124201E-002 -4.542063310993621E-002   8.02677538235068     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.00148101038976        7.65734884506206        6.55353623521709     
  0.960616326253162        7.55290390707133        6.48804184430580     
   4.83462835403583        3.66256314732535        6.32056934645654     
   4.42753880149132      -3.490148353419855E-002   2.31816188162651     
  0.931341403301842        3.67420352915201        6.46350105346251     
  0.520909125015172        7.96413248908921        2.62755928906358     
   4.56433523465653        3.97627581747267        2.39661417222563     
  0.340844335020579        3.84035199200081        2.54506221847167     
   6.90532293560273        1.72184259528851       0.343823350035489     
   2.56229722031873        1.77571666832716       0.446684303153561     
   6.82623501957372        5.58910663928656       0.231096792789167     
   2.63097730269746        5.71017865939288       0.350058884259949     
   6.75933729842394        1.97221949076501        4.41791101526589     
   2.74641800806125        1.78044605872276        4.42548912689317     
   6.77033274375333        6.06863238405069        4.24749061153134     
   2.76038251547419        5.77029246603348        4.37071016512192     
   6.63635008727391        2.16333462881202        6.59013719488905     
   7.02412565694965        7.56247726780598        8.04825275140597     
   4.38183912901751       0.977946752472005       0.215096901802876     
   2.16432953861675        1.37409883736048        6.68528937439027     
   1.88320109073311        7.92884573206481       0.659794321895337     
  0.758587392293657        2.28034945596029       0.402938263444022     
   6.24265383525231        5.53794004323555        6.35007039293044     
   6.61820812735760        3.78633112744777       0.788587338110513     
   4.57463113573240        5.85618960620376        1.06771773691555     
   2.89761455627136        5.92372196058449        6.30829859981245     
   3.04043412889033        3.60293526327152       3.878248212976851E-002
  0.852061514432368        5.28110104164501        7.86778992672928     
   7.00509021591872        1.55421093589792        2.19863850221248     
   7.25632152662652        7.81399561401262        4.84909335929007     
   4.60618573738723        1.20467087786125        4.62757075845586     
   3.01183410494911        2.09100217172170        2.27035521715519     
   2.44513981345644        7.73083383743183        4.36715141553136     
  0.744749457757092        2.03900675599378        4.06042829930276     
   7.48699804331006        5.85291380285388        2.36235224530029     
   6.36892008637075        3.97152296558802        4.21621303431565     
   4.73458973774214        6.21920257103562        3.85476414242355     
   2.22968658798646        5.57517286768192        2.46210121951305     
   3.24896688988568        3.67703305396212        4.52562080052961     
  0.847960974490961        5.54883119141639        4.65040372050383     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.277977432132     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.133524983052997E-002  6.415423679814915E-002  -1.13267527425749     
  -1.37887461394793      -0.354922930135488      -0.495362573510975     
  5.228363935391685E-002  0.106619349195792       0.167961234984885     
  8.840900869512509E-002 -9.013535238368364E-002  0.347756111275004     
 -0.193029717057882       -1.36112373079312       -1.16976978496494     
  0.755604633393191      -5.648862871263213E-002 -0.209607361699839     
  0.310355126041213       0.307546279923777       2.835343434069857E-002
  0.519018503526846       0.737150460434828      -0.551862179539068     
  0.187868053803377       0.159659677648717       3.461588444154171E-002
 -0.235821071339867      -0.787267115834455      -0.983940717902019     
  0.562271454150495        1.64056762988503        1.39115978996074     
   1.66625764977689       5.558064041654374E-002   1.69646827177857     
  3.393936878730296E-002  -1.49305298873134       0.128632301150073     
 -0.522453444066062       -1.12615357381916      -0.246034242620261     
 -0.186438012112431       -2.70088382716965        1.12213353444404     
 -0.826277872559268       0.419321303124287      -0.505815152255967     
  0.269149233362391      -0.139123134853920      -0.815909926068529     
 -0.154371439785739       0.167431076543173       7.896285362728553E-002
  0.209543252212463        1.04683597477886       0.153517052276193     
   1.18597932779655        1.34274393488087       -2.16393134481579     
   1.19760855164496      -0.543454503835999        1.31798540840019     
 -0.752316575843470       0.939929136314996        1.32501734426558     
  0.134844918420943       0.124160349097577       0.526594987378855     
 -0.536890369182358      -0.810329931210125      -0.176189676822560     
 -0.373247035901913       0.759885873771646       -1.69561071866645     
   1.26130659785040       7.536860784916572E-003   1.08525541257594     
  0.728965469737810      -7.619996323476823E-003 -0.315304026676047     
  -1.78300892240980        1.34544465067194       0.979359403568654     
  -1.01593751242918      -0.582352793201514       0.616857609043547     
 -0.341477535683270      -0.692635621860992      -0.704472224797314     
  0.313116681900398       0.946583161639014      -7.956105468184015E-002
 -9.821905041722445E-002 -0.591415420989932       1.923024538162442E-003
 -0.341067068149181       0.821514014636770      -0.814168041454334     
  0.608834610230465       0.680389654817817       0.791709044331551     
 -0.949278961235010       0.608535999222815      -0.367731860820540     
  0.191801318387174       0.204647490261360      -0.857294877204908     
 -0.431988768137349      -0.831217425952445       0.906844793301288     
  0.667734110734434      -0.459321502763022      -0.549308765422351     
 -0.511141640227051       0.689485599147211       0.531692549410463     
 -0.356916804640472      -0.553204598117266       0.606271039948868     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.8607249256744       -17.5658992406180        1.22134694279833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.64118056903868       -7.95997657590523       -3.91792592396729     
**************************************************
     Configuration num.    727
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.060237418065156E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22616155433741      -0.152646537572579      -5.255314377728456E-002
  4.983410523002932E-002   7.99291427954057       0.112830967829751     
 -4.170309484316502E-002 -4.542185298493506E-002   8.02699095976513     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.01397371249459        7.65680888986768        6.57061431203876     
  0.947187527339033        7.56968584354684        6.50380051121083     
   4.84170523820413        3.65177225580284        6.32974488542404     
   4.41634847550615      -4.363836494271861E-002   2.31198236072723     
  0.920694103960139        3.66796020095375        6.46833788738927     
  0.523391710324381        7.96173568795622        2.65097544221543     
   4.56652641196478        3.96843066846517        2.40933151558459     
  0.352022345966233        3.84002779707974        2.55007930048271     
   6.91176040737621        1.72570312188322       0.363071887690180     
   2.55952536501423        1.78676842922094       0.440858062626842     
   6.81371814699684        5.58069648699252       0.264333578913856     
   2.62581466670188        5.71822797510983       0.365038233689925     
   6.73975465452663        1.95779222446470        4.42292990468848     
   2.74954381504162        1.77669703087098        4.46347826579691     
   6.78868479775380        6.07678636920635        4.29238311498160     
   2.75722621847365        5.79452532360635        4.38978131396751     
   6.64070379902667        2.20014155534775        6.62063388342696     
   7.04024672200558        7.62399884338425       8.487893371103550E-002
   4.34786893493211       0.946671715364250       0.183230619124598     
   2.16231479284188        1.42467460104790        6.71195147945825     
   1.87235573461082        7.89238358796606       0.663911241004347     
  0.778692278510121        2.29830443073426       0.389901795004082     
   6.21758235103048        5.54830343930239        6.30335258969321     
   6.60844996574244        3.75987735969035       0.789165485119198     
   4.59579328835663        5.85299334631414        1.08901422275729     
   2.88217821000603        5.91948283713990        6.30508892660781     
   2.98500592821174        3.57983852265275       7.055061304128728E-002
  0.818485078503343        5.27525176709658        7.85646106241132     
   6.95275375335801        1.53107953985003        2.22170995826269     
   7.19347981943191      -0.128865417513042        4.75473192512825     
   4.59556381662264        1.23381054259295        4.66452705302942     
   3.02187223824516        2.12788573967302        2.26985097107723     
   2.49931682027868        7.73467361166179        4.32872294617702     
  0.740930756793126        2.05375701235531        4.05757770676220     
   7.43458389232192        5.88163471908582        2.37066818146008     
   6.36697279507480        3.98186032098205        4.23411428358094     
   4.78252576053381        6.18060924856580        3.86712951116323     
   2.23409831093704        5.51485553175945        2.45497241090809     
   3.23337085338478        3.65010334974739        4.56642956665613     
  0.745601389001223        5.56448132350663        4.69924043865345     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.156454468175     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.361822914635056E-002 -1.537960247086143E-002  -1.00832473782322     
  -1.14832423092149      -0.350302152020731      -0.241579226749210     
 -0.145864217990380       0.243029765946963       0.197764698842992     
  0.226456446211920      -5.063897793133422E-002  0.245342105810398     
 -0.211928419783828       -1.20754672882797       -1.27011387902108     
  0.591752868496365      -2.996283487638200E-002 -0.422630045449765     
  0.256042365131380       0.349787622626353       0.153605455649316     
  0.414251059093608       0.828325139282629      -0.506453043238792     
  8.583585312125723E-002  0.119467585884237       3.186329811970343E-002
 -4.974628765594812E-002 -0.956151646004870      -0.383326788011185     
  0.491812129160559        1.69360937969584        1.06813326596317     
   1.20736297721659      -7.953065360724873E-002   1.49437357073392     
  9.197630192107856E-002  -1.13574769798063       6.051055124281504E-002
 -0.618400432195427      -0.949817804102825      -0.584733452159980     
 -0.153321687041976       -2.85953158150598        1.01782310468073     
 -0.850834936065575      -0.267875510330595      -0.628324205246488     
  0.381480545773060      -0.377709397546686       -1.01295375580209     
 -1.221603019525834E-002  0.106767062870266      -0.185531745747562     
  0.256461167082389        1.12785603048127       0.476925043076740     
  0.899605300575741       0.645088377664135       -3.02479805288235     
   1.08667863354213      -0.361945853081012        1.36638625442369     
  -1.42478895402300       0.710578176468062        1.77381068279357     
  0.313013363710611       0.269851257370217        1.16426162489235     
 -0.490498602508199      -0.613936390881396      -6.022669783138702E-003
 -0.478342027773388       0.734468005088132       -1.80303518944046     
   1.15102538989919       0.138471407607738        1.24203523504996     
   1.24103096226532       0.544639547513297      -0.531377649020092     
  -1.47585913559599        1.62603303350888        1.21253595585699     
 -0.814338809467341      -0.512697837026336       0.475686855298683     
 -0.331479901370172       -1.19535918864114      -0.617906516709954     
  0.473887279170808       0.835189582057432      -0.102457526022617     
 -0.137816870553390      -0.937858822676037       5.607819793318204E-002
 -0.596103881689986       0.893456810231543      -0.604499184996582     
  0.695646390489792       0.474611765768552       0.814141007676458     
 -0.640246967016473       0.396151876236108      -0.293895492845579     
  0.265984048651754      -3.056943101583963E-002 -0.889931321628886     
 -0.626582079239191      -0.407670677481170       0.788041985350288     
  0.585121473016515      -0.213447885882730      -0.167601911407201     
 -0.503582044406709       0.936352462542852       0.454046662230089     
  1.436054423283171E-002 -0.110548363764647       0.214568400791228     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.4212816726390       -18.9727390709879       0.589606672842021     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.35186744940863       -10.5776131861077       -2.60886890577917     
**************************************************
     Configuration num.    728
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.060237418065156E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22210680816819      -0.153202878744495      -5.620315269740523E-002
  4.970925288287494E-002   7.99257298069202       0.136611493015985     
 -4.170156729137563E-002 -4.542018921793462E-002   8.02669693735535     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02496814762445        7.65594019643898        6.58167495271780     
  0.931887540808032        7.58577366592966        6.51464707793733     
   4.84742488013465        3.64342215272365        6.33807894820073     
   4.40626699241315      -5.284329703551082E-002   2.30402318155825     
  0.909665397106266        3.66077002837915        6.47075507653602     
  0.525263811259293        7.96028657284745        2.67083831680714     
   4.56927912521068        3.96114561596598        2.42052976250688     
  0.363305764522270        3.84228336182755        2.55201883064336     
   6.91749423472479        1.72990277710677       0.382831732728811     
   2.55847061204530        1.79480734270727       0.434996925078473     
   6.80179910569521        5.57994552652301       0.301271295737869     
   2.62775929516075        5.72798670506021       0.382105108431009     
   6.72008136739895        1.93776445670955        4.42790148310614     
   2.75115830725946        1.76448754855816        4.49792755714668     
   6.80586149626112        6.07525133696347        4.34003420072013     
   2.75054691598187        5.81843415607630        4.40464457058663     
   6.65524195492578        2.22719780193510        6.62550128548840     
   7.01090070624250        7.64082705095581       0.145489775837332     
   4.31816656129464       0.933029585514930       0.149362867018380     
   2.17643141655876        1.48728574206189        6.69207518073549     
   1.87492809191545        7.85453801593038       0.688033212137672     
  0.779041600323025        2.32391824705328       0.405144403012733     
   6.19194001520908        5.56453961770925        6.27602573587460     
   6.58710572986966        3.71838092304539       0.785129642603414     
   4.61142273023546        5.86205086461329        1.08205811443706     
   2.87904722640060        5.91739063176710        6.31042603791155     
   2.94142701146211        3.56468663901720       9.148483725842398E-002
  0.765229633906497        5.29598737648580        7.85831610322818     
   6.89023932125655        1.49891965964452        2.24968533405145     
   7.17540010277461      -8.440747892009694E-002   4.74146490391348     
   4.58964485810958        1.27396167251496        4.69712301830334     
   3.02266612799996        2.15671027106557        2.26851183304020     
   2.54445304079689        7.75978780152750        4.28005883749044     
  0.748752936672339        2.07086569655108        4.06912624379167     
   7.37308274508154        5.92012861909819        2.37473103274921     
   6.37233256590565        3.98217736657930        4.23923643404478     
   4.82646442547397        6.13493974848087        3.88185890840998     
   2.24796704673936        5.44707525497790        2.44312040570398     
   3.20774920654344        3.62898122525955        4.61326452251884     
  0.635783192521561        5.57909832567647        4.74902477388418     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.405912420807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.487229378501146E-002 -7.322991605603461E-002 -0.835733330143057     
 -0.901736422464828      -0.367195153355732       6.515564034680041E-002
 -0.358982627941603       0.365831165739252       0.203408166520873     
  0.439331813469840      -7.424070625341828E-002  0.162715284411072     
 -0.226735640629401      -0.822942761995005       -1.16585407943926     
  0.378734235002683       3.826826247380923E-003 -0.546905624131060     
  0.174978381730737       0.438471348972897       0.243650810832902     
  0.322288880546730       0.851755104666084      -0.448582850589191     
 -0.166824017516217       6.344313882894334E-002 -9.127704145320774E-002
 -2.735364440321496E-002  -1.03109211509320      -0.164044215834697     
  0.473014164844144        1.56762782719576       0.861654564655088     
  0.606005194290787      -0.257390030046624        1.19793248659034     
  0.181827282920734      -0.766647789267224      -7.976402338253947E-005
 -0.681022638184139      -0.609231155265634      -0.825149523473110     
 -0.177186428847258       -2.99604809719452       0.608684632554671     
 -0.623248582353333      -0.975240681963533      -0.644419231314246     
  0.527785334998736      -0.599734695075210       -1.09124161394995     
  0.140788958103350       0.229055347705349      -0.427091608103512     
  0.221503468370094        1.16336657582327       0.757243746686568     
  0.455576538474166      -1.689741158437580E-002  -2.87012040717685     
  0.979071062306347      -6.426144404588255E-002   1.08366724644724     
  -1.44017296507267       0.309456232167893        1.85884342826745     
  0.368395798742771       0.266156784263514        1.54898862497375     
 -0.456217695102109      -0.271879227713828       0.177454242268126     
 -0.634374368058208       0.598038745395817       -1.72634074612786     
  0.919022956089609       0.339430880009244        1.26200365422031     
   1.56143975666204        1.09495016284482      -0.657376133157613     
 -0.875508270081207        1.58200371303517        1.22695513596945     
 -0.628926208873224      -0.400861800733656       0.467421792888808     
 -0.284861949757936       -1.40447139373932      -0.445058230059118     
  0.718486102875133       0.669879797774185      -0.142915621094199     
 -0.136844230022084       -1.17701941517488       2.772372769532168E-003
 -0.805768937577144       0.947009208266138      -0.409833805489669     
  0.509138574514607       0.346942095249165       0.743244571435258     
 -0.301739232827415       0.107105666741994      -0.194487088665130     
  0.295674230532215      -0.549251201497122      -0.840153750820263     
 -0.356170786692954       0.133781728409650       0.567456049985187     
  0.495231737536109       5.502436091925864E-002  0.179829551764271     
 -0.423780015343565       0.970615428141027       0.354323382860865     
 -0.170047172682874       0.356276722728316      -1.904317293669391E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.6013037270841       -23.9977317740304       -7.09406458900438     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.93086289387589       -13.6910269748975       -3.75458347271468     
**************************************************
     Configuration num.    729
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.060237418065156E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21699658079400      -0.154357774685520      -6.068607746394562E-002
  4.957717395651794E-002   7.99150663268465       0.160906246035286     
 -4.170275240091509E-002 -4.542148000632146E-002   8.02692504664959     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.03501947829326        7.65449969275380        6.59203876502989     
  0.914503136460020        7.59975145786515        6.52565912637166     
   4.85211912124250        3.63566844375522        6.34446193341676     
   4.39752291863207      -6.414153938739980E-002   2.29508715743318     
  0.898976188000375        3.65151850595054        6.47169158274624     
  0.527830018661633        7.95719077999534        2.69117899212239     
   4.57039763832769        3.95440411352598        2.43180679518988     
  0.373928381517266        3.84590782748859        2.55297156125728     
   6.92086001902173        1.73412863450753       0.402480306297787     
   2.55839659504295        1.79895762109278       0.429856845104562     
   6.79246729475104        5.58363684204387       0.340701385514411     
   2.63311108712895        5.73791591547249       0.402249634630374     
   6.69996052482305        1.91635854731954        4.43356340640644     
   2.74917890420027        1.74674908586971        4.52751077814614     
   6.81873060886335        6.06150104187923        4.38810147610160     
   2.73972162303559        5.83494106945141        4.41769617989370     
   6.67661470008807        2.24540820960003        6.60812378907936     
   6.97880980261149        7.65696508845335       0.198958036295953     
   4.28513937353030       0.939867388545072       0.127395041518847     
   2.20039990182460        1.54470278464896        6.63113283848284     
   1.89454199195722        7.82699998318518       0.733071885394058     
  0.759525183733722        2.34851953300382       0.445485020843927     
   6.16550372024432        5.58583373918555        6.26672025601088     
   6.54927952884940        3.66781749675252       0.781606131130167     
   4.61701274726321        5.88000840258792        1.05132894442925     
   2.89053418577397        5.92199801104295        6.33504579192269     
   2.92012630606493        3.56735416012740       0.104487324218635     
  0.696783251064287        5.33520888698357        7.87871786689086     
   6.82019712171714        1.45680880463990        2.27954437353356     
   7.15329910419820      -5.461555665872589E-002   4.72659806383961     
   4.58893892652434        1.32770977045846        4.72260985788012     
   3.01253684966212        2.16757094693748        2.26849019949133     
   2.57779655234739        7.80564304929960        4.22395344499818     
  0.760399044681259        2.08911590289136        4.09822711434624     
   7.30703596711681        5.95796157250351        2.38472882613677     
   6.38203216829830        3.96616863093686        4.23368163308673     
   4.86363163899612        6.08814064540818        3.90216526795762     
   2.27119100793347        5.37640116785858        2.43912489884801     
   3.16957807915961        3.62268893594176        4.66721487579592     
  0.521732318567953        5.59705655318128        4.79976492431859     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.028590646907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.184598009807841       6.905857637197810E-003 -0.513661955945791     
 -0.753301632936946      -0.353832199099170       0.496530184084988     
 -0.486255194826594       0.396553846409909       0.286915006011072     
  0.706087757663376       5.180283432133150E-003 -7.591036037914345E-002
 -0.239301993778774      -0.396203334893986      -0.743512673288566     
  6.243498714477101E-002  0.190293010519836      -0.673672191866425     
  0.135965806821382       0.459913069312310       0.174554935234513     
  0.201721234668390       0.670831534964540      -0.434347464622056     
 -0.498222614645608      -8.598185424559919E-002 -0.288076303852318     
 -0.122540847210511      -0.860827359106815      -0.301042520498965     
  0.417189493919133        1.27496686090524       0.630710854421044     
  0.169261003719380      -0.359798988452095       0.851618114447701     
  0.316939454485111      -0.478164983719700      -7.451272146165823E-002
 -0.669613442792819       5.811528166567775E-002  -1.01937270775193     
 -0.507406141481407       -3.19010531992199      -9.201822907296511E-002
 -0.267729600562823       -1.23181266726584      -0.511314023812102     
  0.621470988578150      -0.725960671135184      -0.963328372908194     
  0.295103308502202       0.437596907712479      -0.607188151433645     
  0.259760721547733        1.08013053436639       0.809709355298108     
 -1.453309051250376E-002 -0.482331530386803       -1.79943016874987     
  0.767405308348791       0.293678497614888       0.703165791064085     
 -0.872171013536950      -5.309442495197046E-002   1.55827854512849     
  0.487480293965811       0.217028194211754        1.41297592974423     
 -0.419764963022102       0.182174044959642       0.322580879325224     
 -0.608606290553214       0.402475875169487       -1.42631276403383     
  0.534496386660970       0.550232426491549        1.09425505564287     
   1.58272748383695        1.12512725520618      -0.708779090722806     
 -0.399562154623184        1.24100351481256       0.991845754777404     
 -0.445591426907173      -0.292979334354647       0.466946910219081     
 -0.155006020307369       -1.15855788701754      -0.141889828246650     
  0.823942752359168       0.446191932203609      -0.159597206882425     
 -0.113904370545346       -1.23283541692889      -9.376325052207751E-002
 -0.907139488876117       0.264102334486546      -0.179653166820665     
  0.281023418385517       0.249510389669919       0.567193930230822     
 -1.186818666508021E-002 -6.530212567983518E-002  0.322252135158427     
  0.249125203797887       -1.20144744244939      -0.746572664898351     
 -0.146122841000835       0.527757484430960       0.486915440980368     
  0.362688110966443       0.325470063697606       0.405549896468349     
 -0.413655036521681       0.998407192039862       0.161585222913268     
 -3.915712257106164E-002  0.765886801175452      -0.176553116045694     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.1055805005866       -26.1730950244793       -19.5034680626778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.61977630954401       -14.9117999623865       -2.39041289907956     
**************************************************
     Configuration num.    730
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.060237418065156E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21088594426549      -0.153774106619893      -6.589499719960543E-002
  4.944354014565254E-002   7.98946968550509       0.184315808516744     
 -4.169684537636319E-002 -4.541504623919135E-002   8.02578806550188     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.04473923425688        7.65451981958813        6.59885662718025     
  0.894606063437435        7.61165545283462        6.53546107163125     
   4.85638302895093        3.62946700833137        6.34921613187387     
   4.38942736322944      -7.596544132226399E-002   2.28486313836436     
  0.888426264047319        3.64132740434166        6.46887872834237     
  0.531283476540938        7.95327136342472        2.70928580640270     
   4.57070069644710        3.94994936924023        2.44155388555178     
  0.384443538598281        3.85198862012690        2.55133519449728     
   6.92113615241555        1.74111201674602       0.418668551489292     
   2.56025387386143        1.79906541148140       0.423976822455635     
   6.78405352882223        5.59370641457792       0.381119055153099     
   2.63756801360939        5.74748415764086       0.422625673648666     
   6.68060057927160        1.89622106861221        4.43746763158636     
   2.74096646741874        1.73076975727760        4.55229004972841     
   6.82583667249322        6.03424224322812        4.43350731758329     
   2.72583272799220        5.84431669958093        4.42746667115009     
   6.70717728030647        2.25107563396939        6.57736154694356     
   6.95127662823976        7.68198481138470       0.243713348966987     
   4.25256637212241       0.968706792455593       0.116670748878978     
   2.22498988685304        1.59534332422156        6.54541915663481     
   1.92879446220922        7.80884993059192       0.783197685817886     
  0.722927874651280        2.36912232338131       0.507525750430011     
   6.14714464211158        5.61082039855337        6.27371077338220     
   6.50086792899999        3.62140571812353       0.784022997982413     
   4.61058568138067        5.90448974774513        1.00056068102321     
   2.90857967387395        5.93460714531522        6.37291916299146     
   2.92275815364726        3.58839930235421       0.107731644252363     
  0.618507625962574        5.38823116607384        7.91251416977674     
   6.74807579399758        1.41237270456464        2.30599193476047     
   7.13222891576483      -3.966757093065606E-002   4.71224021349932     
   4.59842718512633        1.38942910446799        4.74389673756963     
   2.99815603679652        2.16081226235315        2.26897211217179     
   2.59268712149594        7.86216186108710        4.16473755134757     
  0.774905740349940        2.10780963269581        4.13857147520511     
   7.24342758378178        5.99436273945758        2.39948902431225     
   6.39009013512786        3.92725440893838        4.21246992069342     
   4.89650697781981        6.05040814301057        3.92588117569452     
   2.29813122968809        5.30770074799299        2.44652917400111     
   3.12128429887445        3.62837112057430        4.72477350564671     
  0.410470595256385        5.62315041614183        4.84902425841124     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.585344329578     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.357244322497230       4.470693296605426E-002 -0.247545622692926     
 -0.654360788809092      -0.429564483463959       0.785383514075727     
 -0.641638877536446       0.492606242327015       0.350331029287421     
  0.968185096475631      -1.577295841546014E-003 -0.182319392840450     
 -0.209577769465998       9.326189911321599E-002 -0.338600451135132     
 -0.288400343255323       0.304955748514104      -0.726312752935887     
  2.690245043497556E-002  0.479646957963070       0.110918048597624     
  0.147412660799876       0.500607361596598      -0.345049312081524     
 -0.826812816946589      -0.350976336422238      -0.394165953290187     
 -0.223971126645283      -0.411058186921704      -0.384138092456933     
  0.296887382287605        1.07571619163095       0.453037893437284     
 -0.112494518827236      -0.429886448469731       0.523017889094869     
  0.478315617593077      -0.320085486201090      -0.220876900099655     
 -0.458883873892143       0.834622438148284       -1.31741301099199     
  -1.20920885262349       -2.71345775953799      -0.704615174182104     
  0.137627336429616       -1.22496455931289      -0.282097811869603     
  0.674228156950143      -0.743982805737541      -0.799787698237179     
  0.416395941029980       0.565908795868221      -0.745583630035828     
  0.436841361964143       0.944890255273815       0.649541971771980     
 -0.451678343790419      -0.845558463390546      -0.191059789022983     
  0.539197458474876       0.603906598153297       0.368183811010604     
 -4.872287720865966E-002 -0.297763393872972        1.05395658926185     
  0.509144685235223      -4.073458905892796E-002   1.46253099500325     
 -0.372464293969497       0.674305008295530       0.346878393470272     
 -0.486072816610127       0.217852653901246       -1.02667205384833     
  0.143374389472783       0.743190803411848       0.888961120732721     
   1.28713217867717       0.684634826709417      -0.679142565347600     
  9.780120647665223E-002  0.755432141807753       0.642080556101567     
 -0.288864816173008      -0.125069862311240       0.476985646651527     
 -5.197773675254722E-002 -0.837625505547422       0.107580411816135     
  0.772857579513397       0.195061036741415      -0.151389275491694     
 -7.026910488132437E-002  -1.10026361897256      -0.292408886866091     
 -0.935607174587918      -0.636462496793647       0.100410394228142     
 -8.926702033844403E-002  0.203252757553599       0.303125823906426     
  0.367057536836062      -0.281602127028847       0.452581747242809     
  0.214346937351247       -1.62112683180925      -0.572242523811379     
 -0.453923268917539       0.753559848201931       0.302591983196531     
  0.176931054166419       0.553232139835012       0.391116533382181     
 -0.383487173556610       0.953894674514380      -4.163391174312114E-002
  0.934708220438235       0.737051672515906      -0.112561918543423     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.5968759970874       -33.8777096838230       -29.0802488622434     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.94478248010119       -15.3489402720006      -0.835680876070763     
**************************************************
     Configuration num.    731
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.060237418065156E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96257118373606       9.980441722792671E-003  0.321821519280090     
  5.042026419525984E-002   7.98802453670409      -6.750731928970341E-003
 -4.243099660585385E-002 -4.621466337416911E-002   8.16709712910315     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.68582713683209       6.678610599565789E-002   6.91603883949250     
  0.252500887823466        7.80805097550068        6.42506304507269     
   4.48688799178956        3.88766417589872        6.59749249202771     
   4.25461445650565       0.232217792322856        2.34598408461778     
  0.645069334912829        3.91790908141006        6.52163863173734     
  0.294182467917306       5.639478481938404E-002   2.25530878875388     
   4.24517544261583        4.29404132654859        2.38774723355240     
  0.199096026794851        3.89105581734698        2.56343281530457     
   6.44226275676251        2.07669145886671       0.673383907608414     
   2.45698035685297        2.08352468789471       0.626861000654707     
   6.57884988213175        6.04036236789168       0.656081619256382     
   2.49983339855293        6.06158644142455       0.350172432805615     
   6.25925395478861        2.06048247749802        4.76552697278887     
   2.31259793696831        1.91329086971077        4.63120957434689     
   6.38493025073754        6.00029828183176        4.70510461158303     
   2.39119047701913        5.85675201577330        4.38683042543379     
   6.68260419603273        2.26826538892130        6.84074577731276     
   6.53633444755175       0.201339782511451       0.324104583290462     
   4.28747814481795        2.21818093531791       0.308764517145751     
   1.86442230131979        1.83480806898216        6.66801611061389     
   2.45170956937062       4.299905795263955E-002  0.946171038585958     
  0.451167799727079        2.07847378202628        1.06747929297943     
   6.21834934234292        5.85417385852338        6.97026525290862     
   6.39876103898330        4.05133450899246       0.832618442919864     
   4.51863038661275        6.27849546122122       0.905052837582770     
   2.86910372523121        6.52143173693929        6.64543189624198     
   2.44012893879807        4.04778615229562        8.25241593925236     
  0.661875102461096        6.11707717072007        8.06510134236247     
   6.09738609815529        1.82379647830631        2.57625071370343     
   6.45645300525885       8.512759661256832E-002   5.18665073990210     
   4.30625708173873        1.76278790755408        5.00564027730897     
   2.79611874073237        2.23309438040062        2.50531184177973     
   1.95006036893727        7.89543084474744        4.35665866696952     
  0.237692057427797        2.19628620391120        4.18515565231845     
   6.96926881876590        6.08680143613837        2.50895808782343     
   6.03689017838759        4.01701534870902        4.37573353054567     
   4.19846783985178        6.13158967642090        3.62915961778705     
   2.03345829205454        5.72380783275905        2.16551003010676     
   2.62487744507822        4.00240222608079        4.95190101873151     
  0.424671675724824        5.57282834520051        4.89589283927379     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.365129308280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.82397098560431      -0.317575929781289       -1.06818740782219     
   2.65041426493939       0.751733705151633      -0.940936133773868     
 -2.132600852671609E-002  8.874917044947027E-002  0.431715622580853     
  0.393880816741951      -0.580539634128261        1.94430160315576     
 -0.859761379346752      -0.386176729142607       0.658777336391868     
  0.983719055537310      -9.227458342207366E-002   1.09456345559683     
  0.910166087156933       -1.01496337257217      -0.262928651956439     
 -8.106058747372284E-002  0.706296294376900      -0.501122899665819     
  0.199915728906968        1.72232714760296      -0.509039894158738     
  -2.08462768343643       0.126737128210814       -1.37123503960948     
 -0.400998782556802      -0.776688087190267      -0.143070751180984     
  0.336274850900796       0.836505022151586       0.195397829255049     
  5.893195594712301E-002 -0.578665385636243      -0.640354957450931     
 -4.605820099643319E-002 -0.471006886321902      -0.144227638492302     
 -0.242711185848874       0.163000648099418      -0.389707244084799     
 -0.695793379575913        2.10702834276548       0.468372426348177     
 -0.543068793477563       0.407293667535753        1.00502214332214     
 -0.179855337656011       -1.06802312700531       0.851472030492395     
  0.608387437805496      -0.826267464666294      -0.860255505422470     
  9.296230047157668E-002 -0.246062683422748       0.685577011536203     
 -0.539703704185678      -0.439714691264381      -0.816346676999339     
   1.60245899716242       0.115089321674785      -0.712261432606773     
 -0.546447420014055       7.955747781426784E-002  -1.22631966085073     
  5.005302023867666E-003 -0.264503911701813       0.436458527149197     
 -0.544854587855869      -0.387970909257695      -0.764620271958098     
  0.614725642521628      -0.741490716381240       0.456560354396373     
  0.612032855719632        1.31430283858807      -0.423115836914400     
  -1.31143832419055      -0.216155503084135      -0.132794110776482     
 -0.161972109217072      -0.558129722865607      -0.195112671915961     
 -0.381864497102017      -0.414011153254191      -0.652610244301697     
   1.00997235964959       5.251991346939291E-002  0.758921023583506     
 -0.124694341503130       0.493657693595893       0.580430141693159     
  2.969481537869448E-002  0.339456985411359      -0.787167233247600     
  0.182586426484748       0.196175907594229      -3.511549903730788E-002
 -0.243442087279711       0.733859235637737       0.726494329054743     
 -0.423145032532369      -0.696711139457571       0.392759429770979     
  0.356326712992145       0.667509061448739        1.94118441147256     
 -0.307543444236429      -0.834330969682911       0.989209070788143     
  0.212707435443366      -0.517153333255344      -0.300089796213278     
  0.738214162959458       0.491952123348401      -0.762063495120897     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.3651781537483       -35.4657909624791       -7.98850059164892     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.5431080267256        4.36585093250487       -5.00451236792317     
**************************************************
     Configuration num.    732
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.131389553354404E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95706828144904       3.689213411149448E-003  0.321079925366711     
  5.033760286155501E-002   7.97833943311117      -2.569963263375573E-003
 -4.236266589579697E-002 -4.614023946202981E-002   8.15394486800601     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.69762036260682       6.839960143569679E-002   6.89730199259630     
  0.235086704690532        7.79681488603765        6.41748428485258     
   4.50383581218000        3.89349757536339        6.59716505273849     
   4.23480512608154       0.221425605341198        2.34380651100923     
  0.648285761937361        3.91603013022685        6.52329456754772     
  0.302946288017161       4.429721776222961E-002   2.25264322974187     
   4.23405562267533        4.30248328490669        2.38519474616716     
  0.198221717141925        3.89187472283809        2.55845467126774     
   6.42742825907935        2.04894709885200       0.693026173484830     
   2.44444438539254        2.06678710690149       0.610871982597494     
   6.55052987279941        6.03837385698026       0.651374357472126     
   2.52106567986795        6.03416071536892       0.354718376083105     
   6.26953901423344        2.08466982744883        4.73919165570242     
   2.30068360654751        1.90245983790732        4.62532378974753     
   6.38043005323556        5.99396885160740        4.71656424882483     
   2.38731367734114        5.87838421146687        4.36600386919244     
   6.66225662147078        2.33206958682075        6.87526850695693     
   6.49573343178509       0.145202569852632       0.265551488176595     
   4.25847508755830        2.19476059616507       0.291848944286606     
   1.84830939882486        1.85033232969505        6.64642634485062     
   2.42145758016682       5.577576889819633E-002  0.904742023588969     
  0.437515525610141        2.09724152728957        1.15801846206282     
   6.13618026057975        5.83141644536342        6.99795135383847     
   6.42070474963264        4.03968398925044       0.796503324347833     
   4.55873382474457        6.20116409234214       0.928869074469481     
   2.85030023097448        6.53018118477298        6.67325762799532     
   2.44340092249893        3.98861758880531        8.18852561778496     
  0.654545689676127        6.14665361169823        8.03766734457188     
   6.16763533093583        1.76023479675728        2.58367420125164     
   6.44535605647069       5.054784712462485E-002   5.16981137747008     
   4.36553410212785        1.79254509169239        5.00230649778973     
   2.81159902277470        2.21620111019795        2.54475884055364     
   1.95236371341517        7.90314771493440        4.35850672519055     
  0.274303366904877        2.25771724808606        4.17421994139603     
   6.98812182403554        6.06536910617100        2.48059218805632     
   6.00990615440449        4.05041697009711        4.43225436123614     
   4.20719472173097        6.10260850006410        3.59794373719172     
   2.05343349585073        5.73752332688149        2.14701960145727     
   2.64413637328256        4.00929853198151        4.95450305784140     
  0.466896596736789        5.54177780392055        4.82600127928944     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.990733597318     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.34223544386717      -0.199435332759492       -1.37369375861943     
   3.03940444444301       0.787757103784899       -1.03217858027291     
 -7.829737701724461E-002 -4.756296333071078E-003  0.312294035389137     
  0.311860166465735      -0.502862272267939        1.84578765916596     
 -0.867899741622025      -0.204046589759058       0.303155292007157     
  0.947262357424844      -0.158630560332738        1.16123111220170     
  0.907338463086804       -1.56468299907398      -0.116496637835575     
  4.967684381312171E-002   1.13561888200132      -0.334425781401457     
  0.373009052844076        1.85416948610426      -0.811703003899795     
  -2.02725645684062       0.292565231997321      -0.841476805093069     
 -8.061774361464866E-003  -1.13554410343615       9.155982653064446E-002
 -0.288115117318612        1.06614097229411      -0.384286834995386     
  0.169684087857685      -0.703943862971554      -0.260751709900460     
  0.346151707033951      -4.848471137686874E-002 -6.140373363557609E-002
 -0.124438183188626       0.142557709559506      -0.508030301747592     
 -0.500013817125381        1.42413976161197       0.631708471630412     
 -0.425360137705015      -0.214477661714706       0.546394340270149     
  7.235905105641993E-002 -0.371364857454028        1.33910948354355     
  0.906553227892107      -0.945036288569281      -0.594939752073369     
  2.181872184830380E-002 -0.543482986877218       0.204461940575759     
 -7.517656250104926E-002 -0.507113412684147      -0.453572208181960     
   1.90051488063395      -0.273993257279567       -1.58046766434827     
 -0.188982215484167       0.148210346838344       -1.96402508037939     
 -8.047203511608590E-002 -0.219981230137683       0.759169079345444     
  -1.04608562467651       9.294738915514034E-002 -0.790056465602763     
  0.791711078765217      -0.743988212755422       0.185890957632213     
  0.475861435680783        1.76312540609326       4.625491564459185E-002
  -1.19665122214595      -0.543479941440534       8.176260440286806E-002
 -0.690411695425645      -0.580953552529391      -6.064902653451502E-002
 -0.187750826431802      -0.163196264928576      -0.580955453153569     
  0.770217733524310      -9.501928638316044E-002  0.748714224144447     
 -7.195984745657771E-002  0.338063737761420       0.514823411430833     
  5.204043793679384E-002  0.221283209188232      -0.826419885733629     
 -0.578606858123316      -8.304579694628134E-002  0.306721920643690     
 -0.361248353509941       0.824800164226785       0.909143182879376     
 -0.282936096399058      -0.917167097178606       5.741896724066900E-002
  0.260729440626623        1.25368946459775        2.22777312174244     
 -0.334217262921667      -0.955487334535345        1.09462860789188     
  0.171242847180693      -0.362314051708809      -0.374794380877266     
  0.192373267778826       0.685520493853169      -0.417198863668594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.07277473296008       -23.2181471768947        7.22419655525010     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.9801300637946        4.03995695780924       -2.75140221019604     
**************************************************
     Configuration num.    733
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.131389553354404E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95440067292940      -3.923804466242406E-003  0.319493506220642     
  5.025456015711630E-002   7.97001168129878       3.344063302048936E-003
 -4.230393974669985E-002 -4.607627657101519E-002   8.14264128802750     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.70562755984006       6.785370220778421E-002   6.87613738781553     
  0.221869773958273        7.78723723202709        6.41142955182744     
   4.52132719805461        3.89978017739075        6.59830938639890     
   4.21641327809038       0.208872105928466        2.34496503799921     
  0.650771126887421        3.91403452372073        6.52754974306972     
  0.313301809733540       3.284902452808008E-002   2.25200338056175     
   4.22455881189562        4.30819195576164        2.38446876142362     
  0.198927650559413        3.89608095819692        2.55349415279880     
   6.41529940127233        2.03071057741349       0.706171081496874     
   2.42348803626449        2.04775523456328       0.593299754539731     
   6.52494199107598        6.02938552630916       0.646010253464565     
   2.54456356209874        6.01137241838049       0.357904113476448     
   6.28314127613323        2.10506789143899        4.71226987457398     
   2.29012471224564        1.89253438728992        4.62124933803445     
   6.37827612693463        5.98618641933056        4.72669780360743     
   2.38116600054810        5.90685528186736        4.35077864266066     
   6.63284956437113        2.39549860956932        6.91691367956996     
   6.41798490458565       4.166459625062466E-002   8.36244849544675     
   4.24719621791322        2.16054028415890       0.267743200145609     
   1.83412378243140        1.85792118861610        6.63284580377364     
   2.38958321067657       7.635176883994092E-002  0.855193694953354     
  0.448737542146869        2.11238615673142        1.22689386975283     
   6.05390907145521        5.81065390200734        7.00061625105888     
   6.43951095927304        4.02187132435227       0.774251246565893     
   4.58861372930984        6.12440052654429       0.944756576307824     
   2.84714611359763        6.52999454624852        6.71005140724489     
   2.45218111000897        3.94463232945540        8.12823819891788     
  0.628590143454155        6.16598676330387        8.01093653231554     
   6.22979830832152        1.68959413495180        2.59125730636274     
   6.43654131193359       1.108767178146574E-002   5.14510149871465     
   4.42121612357937        1.81891920616614        5.00810395629203     
   2.82730959621702        2.20396988395645        2.59129777582156     
   1.95097737595759        7.90577726178594        4.34663805972214     
  0.310223281997340        2.31766193407077        4.17175287743328     
   7.00153379368374        6.05501923592441        2.46927705523290     
   5.98190827631694        4.07295813147571        4.49252742212302     
   4.21894984293273        6.09484183157308        3.60548102858856     
   2.07209996095332        5.73511137012987        2.14305995781729     
   2.66980727085936        4.01749117280902        4.95527066810163     
  0.513930494675366        5.51769671695994        4.74850463379818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.550003653159     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.87874174917092      -6.067683794726945E-002  -1.62576044209630     
   3.30806044783502       0.794745552875977      -0.996898955994084     
 -0.305867515676526      -0.130549453688580       0.278706422529425     
  0.215047641942517      -0.370562094766252        1.64918068059326     
 -0.759768840215628       8.565210839837201E-004 -1.418299369572263E-002
  0.940431814743053      -0.227345589069179        1.10727615534715     
  0.744201235425222       -1.93159623930176       0.200451877357280     
  0.257805025487252        1.59667066281070      -0.242596300960181     
  0.473037052512150        1.69149159323429      -0.901090627155815     
  -1.54577854657964       0.523007804956978      -0.666994631952002     
  0.374546769268953       -1.35712104549778       0.143671312060598     
 -0.643213840210260        1.07627036024538      -0.750668432530333     
  0.257737360253235      -0.807259900234038       3.070436552217796E-002
  0.715652169422130       0.378414911905970      -2.751710221710797E-003
 -8.242643194433841E-002  7.502189162260739E-002 -0.622034244516168     
 -9.938199609734939E-002  0.692877838564621       0.693146195616684     
 -0.176924991792663      -0.794925713835029      -5.391345732501378E-002
  0.357132425427253       0.194442415425316        1.80200440832497     
  0.874836665314997       -1.04591952696469      -0.237652263248446     
 -7.519228244006981E-002 -0.832022698443015      -0.587848906940023     
  0.280545063007031       0.196371945939102       7.912216610720851E-002
   1.88327331808905      -0.572725674508172       -2.30004619527214     
  0.210345529412113       0.217786482247766       -2.21315084421205     
 -0.100498343892159       0.194979906656884        1.02442980137800     
 -0.839886023622770       0.575740693560327      -0.666245830956739     
  0.851290526844491      -0.676092949082705      -0.347408073679335     
  0.299636816213417        1.04902323916445       0.595402870722478     
  -1.68075447551936      -0.749550843827725       0.185698425353027     
  -1.11005790947834      -0.556169942767840       0.155790688637109     
  2.739572793453039E-002  0.119950803748917      -0.474227383275159     
  0.411889958341127      -0.259145508750568       0.659347025653046     
 -2.052805680504354E-002  0.183364137526058       0.711243937569531     
  5.007401417508554E-002  0.165815033041664      -0.774809353482649     
  -1.11938374418798      -0.319573200930207       0.612467271461374     
 -0.552912469330977       0.777159996018875       0.829030703295672     
 -5.819300978286365E-002  -1.00543703796624      -0.293578995668073     
  0.167624953747084        1.52279268975851        2.23360267500890     
 -0.323636374967286      -0.957344636839597        1.22602217834645     
  9.800139874950616E-002 -0.179147887045472      -0.417745717351790     
 -0.396660089455937       0.790400879963531      -1.142320178055107E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.43854771057321       -8.43795843166862        18.9339779620485     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2307063548951        7.18748274811960       0.886474640574581     
**************************************************
     Configuration num.    734
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.131389553354404E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78396869304032      -0.241310457371709      -3.438948348118000E-002
  5.269100932951588E-002   8.23919976288950      -0.139787828186676     
 -4.242355618090356E-002 -4.620655946968166E-002   8.16566499982202     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.07808235397473      -0.156553221706969        6.60719509228955     
  0.416672434955696       9.287271136405373E-003   6.31215158632930     
   4.15567245041058        3.97068507823310        6.15493457315085     
   4.04672385079383       0.325827657598634        2.14920390392616     
  0.439998222043858        4.37774744046257        6.19171069184226     
  0.193680108080420       8.245814332347384E-002   2.09764886758856     
   4.23467831252013        4.74954162389792        2.24519002375112     
  0.123921594782606        4.06449705394086        2.22977935025291     
   6.27142246407584        2.04455360109102       0.118614523326811     
   2.24497205165171        2.07276821533961       0.142924511182867     
   6.15534254969644        6.02503061386147       0.205980727785243     
   2.16176096790879        6.30114944681027       0.194559287567995     
   6.13411704046216        2.18702651931706        4.30049172630611     
   2.17050643296845        2.10984103561500        4.30144957545758     
   6.15282113831160        6.24366048080847        4.33948788384286     
   2.25908410695022        6.44481324056532        3.99846557687755     
   6.36732792088219        2.87732528029730        6.13817885977084     
   6.48521751835807       7.109853628838488E-002   8.02610286199688     
   4.18384881125473        1.54921267299015       0.201239322060520     
   2.26889821092492        2.08454317186804        6.16988366992679     
   1.94567171215530      -8.165483487603863E-003  0.549772128118180     
  0.361318795639581        2.73265501448731       0.288252157429378     
   5.50807435562622        5.82611144344575        6.36588418438353     
   6.26809543076285        3.91066552327297       0.511913643478628     
   4.18016007711644        6.49829830079018       0.564696237218429     
   2.41818281553027        6.74845203391245        6.23534296870285     
   2.33798455895676        4.29996491583032        7.83199585468670     
  0.305196731329094        6.24751759295960        7.89197583854044     
   6.33145763086206        1.41811674906418        2.40218515244933     
   6.51861349059256       0.335201296889815        5.10975373580929     
   4.27615181321667        2.11763759587652        4.55315592947359     
   2.21466280018285        2.40896471335489        2.30661511632390     
   1.99920582148223       3.067312340861868E-002   3.75609944924875     
  0.195336748741976        2.72786237579350        4.22519151284516     
   6.33386596387629        6.26491776838246        2.20474839651500     
   5.87511344656234        3.98342864009624        3.68448260431456     
   4.21615649317030        6.74791278183220        4.02272929490529     
   1.86490715354561        5.57810559324335        2.00247747440019     
   2.67460078404758        4.52393664822407        4.57235396010299     
  0.132903477279018        6.23290073684443        4.52959699272359     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.750682053447     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.24471307440047       8.060728418630637E-002  -1.06620465624562     
 -7.183527073369285E-002  0.146098910542196        1.10792745749547     
  4.783271846736385E-002 -5.331628218320830E-002  0.766767236428777     
  0.386693688355048       0.114662532277929        1.37738704973127     
  0.800194721773239      -0.192753062052549       0.620146487962301     
 -0.606588620507346       2.894238636587041E-002  0.354863434404952     
 -0.888552208064663       -1.31886424766511       0.238572221250404     
  0.684833580346754       0.123435884961808       0.164944821921745     
 -4.540412228522602E-002 -0.405145435830682      -0.225440777482906     
 -0.528486144614087        1.66163877510642       0.479599044681341     
  0.168919929166577       0.487662944976477       -1.38674976403128     
  0.883687441351552       -1.67599103410714       -1.31900322655014     
  0.600207498938379      -0.912323298420348        1.13849374952657     
  0.556577162609691        1.04319927866107       -1.76827004098802     
  -2.73289982851630       0.536527380059906      -0.404996774249210     
 -7.727359798853693E-002  -1.90618856676481        1.62274827747998     
  -1.24537280150615      -0.917739108005142      -0.348073536062090     
 -0.133752263500403       0.121899319390478       0.325978117714386     
  0.997580175078183       0.856989646066500      -0.515466344177024     
 -0.907048976227557       -1.17987421233247       0.638085716933826     
  0.513151627579066       9.040696993747716E-002  0.113045319427524     
  0.210742395775894       -1.63170662022249      -0.672572390444267     
   1.16218509799090        1.03528532552630      -0.334760811144267     
  -2.38577889215522        1.00875850079082       0.383632599533172     
 -0.563877766560229       0.437086113439442       1.499936295747922E-002
 -0.572911900999890      -0.303311167489253       0.484006774363018     
  0.686364801282153        1.01323058331871       8.676778192880823E-004
 -0.896734125371679      -0.109913755659898       3.284345429460978E-002
  -1.19055057495658       0.450304726931766       0.550281483260283     
  -1.69326531606294       0.172439712950048       -1.59902522686797     
 -0.520242800755568       -1.42099014271281      -0.633401682646292     
  0.615099935066727      -0.447499447239270       0.715974600512161     
 -0.379377508655822       0.952604019169764      -2.064540478427352E-002
   1.60489253905014      -0.119985225954080       0.158712607710105     
  0.238270456644234       0.343350444955007       0.111193097907982     
  1.644407749584413E-002  0.101059588515935       0.135537236640968     
  0.527168838872199      -8.848498384403138E-002  -1.03527553549850     
  0.843103812707685        1.79249111648730       0.599758198638512     
  -1.14844870581031       0.239214840178224       -1.22888670526371     
   2.80482915156641      -0.158842331786072       0.435496055831128     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   37.4026843208306       -17.7325157941311       -15.6082872842513     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1043285176821        7.71461198473700        11.3958667375456     
**************************************************
     Configuration num.    735
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.131389553354404E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78330810865631      -0.233036801940046      -3.741075162028294E-002
  5.268548569573146E-002   8.23958992195520      -0.138240323052746     
 -4.243511120518720E-002 -4.621914488129218E-002   8.16788910515083     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.14445664939794        8.07175202552233        6.47013690356324     
  0.412574926883281      -4.748601302574344E-003   6.31552901670747     
   4.15606246815310        3.97117906163841        6.16787214491298     
   4.04771165696449       0.332826261401000        2.13489251532662     
  0.438254533860175        4.38056196930251        6.19694635512462     
  0.184531086709609       9.833576034117995E-002   2.09364178409058     
   4.23587814392930        4.76187997085386        2.25603574545967     
  0.142903626447730        4.05902264255862        2.21704072745912     
   6.26383040787017        2.08973224174989       0.129522032608012     
   2.21794433669317        2.11681974311784       0.136012752213080     
   6.17067125281313        6.03307299541278       0.174263984738007     
   2.17861445792949        6.30780661313193       0.193736206003302     
   6.10509859922774        2.20722382021947        4.31239857570800     
   2.14863429895250        2.11298147855988        4.28793927192718     
   6.14500994821767        6.26075095363942        4.35973119385757     
   2.26284751460755        6.44306676048666        4.01685566152460     
   6.30125096085702        2.87005870686838        6.11315377756030     
   6.47772778230425       7.876587493680291E-002   7.99421308824473     
   4.19955666079888        1.55298222558341       0.142242606847959     
   2.30791510876764        2.04592879358662        6.15792546687998     
   1.91381084760018       3.644828600886681E-003  0.498334453554643     
  0.366274052945464        2.67194726666779       0.345886033214525     
   5.61379205130324        5.86946040284412        6.37170286233384     
   6.23026632471604        3.90811820283851       0.580240952354381     
   4.13558337575808        6.50601291316852       0.553526172983152     
   2.40494269349805        6.74253907561678        6.24871216995826     
   2.33070133099137        4.32493745297296        7.82206302826261     
  0.251254445546892        6.21639533896900        7.87341820762560     
   6.21598118794324        1.44912792284181        2.42753575542842     
   6.48968619889777       0.355132987334663        5.15992788827110     
   4.21664073837741        2.14019186240497        4.54117566100505     
   2.21268403086448        2.38758798393610        2.34514112595632     
   2.02865372864698       4.399261066718489E-002   3.78389065289398     
  0.161085228778249        2.72048802738776        4.23498296021444     
   6.39883583009279        6.25319365340718        2.21892511963094     
   5.89539073791104        4.02620172465645        3.67324489422612     
   4.18248825377377        6.72325849066701        4.00219594760486     
   1.84835807480322        5.61249251121447        2.03558797347421     
   2.67534031901146        4.60451940865130        4.56210154625710     
  0.130044041209573        6.25263905259218        4.55116621946388     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.313552677348     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.06036997439215       0.407843366949679       -1.03892225250313     
  9.448685741776605E-002  0.145790782594688        1.21177519332075     
 -0.111473212173026       0.167123811535852       0.514594967376801     
  0.173887942868359       0.293709254626701        1.22307586623189     
  0.484017455342083      -8.353850848711294E-002  0.423718890906624     
 -0.536997268559372       0.125927959021534       0.237053511242323     
 -0.746599921635651       -1.26928067051117       0.229190161275031     
  0.552572650757475       0.448798225260892       0.558901288835487     
 -0.221132992420553       -1.43273662945450      -0.447071650363867     
  0.405910563791591        1.00238939649521       0.316603241258193     
 -8.061938780058252E-002  0.614667445731967      -0.746193961020278     
 -0.102994927677606       -1.38036487576642       -1.45523314135919     
  0.156395774308088       -1.00664534838894       0.716098095656119     
  0.719678790878190       0.776535866901251       -1.27593442651214     
  -2.38555343935469       0.412402394265834      -0.652131894371195     
 -0.399612075219790       -1.43227024514780        1.48119646520511     
 -0.675398637349001      -0.383629577609340       0.197038383242812     
 -0.187061723673185       0.380606503142372       0.790723663786351     
  0.746319879099230       0.971107571070653      -0.125637232788989     
  -1.21121298968997      -0.796305839805441       0.540749160548480     
  0.428047870221784       1.932200754134531E-002  0.412643087296301     
 -0.627515453105281       -1.17262450109118      -0.749883583493472     
  0.376145197445044       0.430774080642661      -0.557120616063025     
  -2.26841532124234        1.23901862019235       6.664659779868791E-003
  0.325666857111638       0.364282635153476       7.715187220703554E-002
 -0.406106003633201      -0.323919146843298       7.855561985761444E-002
  0.618126608710976       0.677813286225713       6.100511620977851E-002
  2.272749443129573E-002 -0.124845657779711       0.169426646647976     
 -0.579348103307149       5.764908367796753E-002  0.433923400645945     
  -1.88640934589552       0.250457119037412       -1.91907838231508     
 -3.551538453989812E-002  -1.06741291525638      -0.686451370205682     
  0.538454051955199      -0.286123660998483       0.456905162344964     
 -0.662242385867486       0.540040500710163      -0.201823879149482     
   1.97465722501246      -0.139141087261622       9.712451960716353E-002
 -0.123449027865738       0.563832888013850      -0.190848819233548     
 -0.118447090829180      -0.192292501126900       0.418605359249023     
   1.21031315882418       4.838285160463297E-002 -0.966579290149460     
  0.866828709133173        1.66280481639872       0.735475320388386     
  -1.06190988673342      -0.313805858860062      -0.887672591504221     
   2.69088146166617      -0.214223593399254       0.509025549764717     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.5598347533148       -20.1879628991274       -15.3023430407479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.74744908708789        9.71558870755274        9.47077770801801     
**************************************************
     Configuration num.    736
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.131389553354404E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27687438665487      -0.253558866332506       0.245039321579306     
  4.994020863477443E-002   7.93245596059817       1.835748971242220E-002
 -4.126431167383215E-002 -4.494394253950600E-002   7.94253419343682     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.27721592415741      -6.691069573577089E-003   6.40644048519867     
  0.526721268797937        7.86215339684374        6.27547327360965     
   4.26798507710164        3.97974522099415        6.14681581526264     
   4.50819005044719       0.111790792009197        2.33813353279218     
  0.375487324240707        4.23093988131392        6.39801814041848     
  0.106223966274835       0.380365692506342        2.24066924695991     
   4.41037001579191        3.83887636841491        2.34988045249577     
   8.01174991299615        3.92551456191736        2.58197930323185     
   6.50344867020186        2.08870632331617       0.252271597674447     
   2.29661199815258        2.19358394775100       0.325764981306600     
   6.15081298405820        5.92765808295852       0.448469384483693     
   2.14293037840399        6.16108145385155       0.543637661876236     
   6.51985204204853        1.87348725261546        4.64168869932354     
   2.55725433031534        2.14316295277518        4.34898207491089     
   6.50166573739990        6.06315467193140        4.36741205382079     
   2.51317987707993        6.09235382379787        4.15753781127516     
   6.91029502287479        2.56957743467970        6.33449079743212     
   6.54879124729159       0.190793865046668        8.06967863919331     
   4.42119747318649        1.98229124981678        7.71690504916215     
   1.81097726539717        2.18622661421259        6.20887914331318     
   1.77145578875918       0.236995102437109       0.663878795251951     
  0.382707076188724        2.49598491052783       0.700338549114298     
   6.06499421129412        5.75457437472408        6.57134987731187     
   6.37872444015831        3.94157201464051       0.755269839363034     
   4.01014927272173        6.50986738799501       0.805097015925209     
   2.51320241340860        6.32499027324878        6.53084122174506     
   2.72798825616938        3.97463283174884       0.292965655981314     
  0.243037556459915        5.95987449238934       0.176475457053925     
   6.26254896508750        1.97654811943571        2.41792525396099     
   6.84600660237464       4.144038880009638E-002   4.92629419656558     
   4.62862587760823        1.63735612947231        4.68005554284195     
   3.01247897918290        2.05232693111179        2.05051860626171     
   2.26697865554176       0.164221855116903        4.12087576317207     
  0.220263351136000        2.29455092912808        3.64417814862934     
   6.52286384915170        6.30026639688416        2.34156378246330     
   6.24812366167462        3.92009733503310        4.23936763724825     
   4.20164139719904        6.00845702697188        4.61860643858142     
   1.43434522098778        5.87735363602735        2.47172063299730     
   2.75381694295855        4.01144944033605        4.36223172349812     
  0.225290361927638        5.83520265383497        4.83506787148245     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.746557682440     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.953845237076984      -0.804610065848529       9.517705006309063E-002
 -0.823456222833040       8.166735546926182E-002  4.056052699370556E-002
   1.36887942539396       0.396037422206028        1.10654322210712     
 -2.669661502787323E-003   1.19992177978293       0.585611390627089     
  0.183005040652733      -7.588682436725723E-002  1.198207478343199E-003
  0.152098482719681       0.162667545719495      -0.148880724666745     
  0.337736439249904       2.707186525299627E-002 -0.407498542717480     
   1.25314832456962       0.340598028166647      -0.112888353742596     
 -7.824532151255183E-002 -8.613228588676369E-003  0.841760748089682     
 -0.247283331806500      -0.600529269499536      -0.328119519230802     
   1.73558828494996       0.705713631144595       0.198873930914547     
 -0.840326281320809      -0.620323872621816       0.263392796627790     
   1.18645264249332        1.43679780118873       -2.05033716956153     
  -1.99161255837802       -1.85665916158318       -1.06464743742876     
 -0.234723901311017       -1.07949241285007        1.89098524554928     
  -4.00277412259332      -0.395588766908830      -0.285989426686290     
 -0.477847303051111      -0.750866549596354        1.12600034818836     
 -5.440483538826248E-002  -1.19029175605000      -1.745114682379548E-002
 -0.919095390853910      -0.606210231803886      -3.720553534248321E-002
  0.572788587192837      -0.859261712682854       0.968747211091918     
  0.546557604650728       0.828928772238195       -1.32976106855915     
  0.127367626517790      -4.720538232708554E-002 -0.274675565525880     
 -0.978130477460697      -0.101479813310663      -0.443909354290360     
 -0.961085036103946       0.949092803559858      -9.837572589906554E-002
   1.58028588029931      -0.600251208125230       0.283692024794195     
 -0.646813931946626      -7.809822537523310E-002  0.281294867187853     
  0.147815611678642        1.26120103608789      -0.332174663635941     
  0.164978664999998       0.159456611015507      -0.926382570291230     
  -1.12520817726862       -1.36887787973929      -0.378275755918255     
 -0.303321511913376       0.370267019770996      -0.432334326426750     
 -0.908787059653950       0.297019154896794       1.886570418865660E-003
  0.457647903960676       7.412390596429497E-002   1.93851270559007     
  0.155353087021560      -0.330744144656510       0.240139526163550     
 -0.104979868034443      -0.249806668972357       0.976375832671468     
 -0.638488931862850       0.328655530088794       0.535210521487942     
  -1.08796080036519      -0.240764673548732      -0.519181364750397     
   3.77956999994746        1.10738380023389      -0.716326748129221     
   1.40983930877160       0.618400273334348      -0.769984350266654     
 -2.940181066378351E-003  0.636777020213704      -0.466956196731800     
  0.327876255580634       0.871190300182538      -0.257639084080848     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.7281658499217       -13.2569946697206        7.90120686758147     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.6009406885862        12.2836902055997        5.19588963492063     
**************************************************
     Configuration num.    737
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.184189629813294E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27891239448090      -0.172204127626719       0.323138536616726     
  5.018900769385089E-002   7.99112584006003       4.186062316510206E-002
 -4.138204825192490E-002 -4.507217795130992E-002   7.96519607144787     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.29827527766948       1.156213952054353E-002   6.46225214212753     
  0.500491555399803        7.91842277856566        6.36459830524952     
   4.29099615041677        4.07649732295310        6.20408555111127     
   4.55320206711370       0.285485046596708        2.47650124304792     
  0.405296430414343        4.26195737371793        6.39059636567017     
  0.102364408489468       0.334745715618675        2.19980845334535     
   4.38749400686656        3.96284906975799        2.46878219748154     
   7.98102495040698        3.96654047689257        2.70564380987991     
   6.54493805172640        2.22241297546810       0.402346976279765     
   2.28684378873857        2.15628754304434       0.305457403153281     
   6.14981408632112        6.14435476590578       0.580498088542818     
   2.10118059256420        6.14069848456882       0.583928255385304     
   6.56527288689286        1.92550278270228        4.68281652585707     
   2.48719464147359        2.04465455430653        4.28703326350162     
   6.32220539765797        6.10361118842640        4.46204328246569     
   2.33984646354369        6.22591057863246        4.22697434975149     
   6.99083221485622        2.42606076313971        6.61084536691221     
   6.47974577864889       5.993614237203985E-002  0.257379360733569     
   4.42618664928680        1.87289799345347        7.96362110498299     
   2.00919506225387        2.05237922896388        6.22977877771860     
   1.77982388984654       0.334385530648427       0.515259480104792     
  0.470334960059885        2.53182525014659       0.810465928793188     
   5.84023598859999        5.86222829277914        6.55077026439754     
   6.11489982636943        4.20198296487628       0.892860409077537     
   3.93555785278821        6.42449777907375        1.20920029005429     
   2.45794005152237        6.48786645963223        6.59281434690138     
   2.80086174423427        4.10847912692394       0.245457746186422     
  0.263385797916574        5.86103446592303       6.763277160927154E-002
   6.14588948223565        1.74768173974305        2.50891467321531     
   6.66442649002601      -7.560296693723570E-003   4.94879926839537     
   4.51922490601169        1.60986546656279        4.82296966143173     
   2.97838519265659        2.14668457524647        2.67761569400397     
   2.31811981737417       0.125376037893238        4.04243771932664     
  0.112821888470815        2.35320959321846        3.89910715127340     
   6.42636302229896        6.28927220148463        2.58153909410796     
   6.21496088494751        3.89412200373074        4.37925825925204     
   4.50584709266887        6.01752266915986        4.30688062136440     
   1.45247761079001        6.32776132440293        2.30664115069355     
   2.79429653002180        4.05533625625361        4.35987081906963     
  0.336665678498863        6.13237131074416        4.64761920797412     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.547495472129     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.723429815711422       1.831276016118348E-003  0.327128123587555     
 -0.784446449691007       0.845622272360992      -0.538746185964009     
  0.308501138748412      -0.556928884675982       0.807625193593423     
  -1.64526266991596       -1.48820801979207       9.105851082003386E-002
  0.316539599872096      -0.922622097554325      -0.827390605797512     
  0.237564996594412      -0.159354932121747       0.513953705587651     
 -0.560711766536322        1.26768437662316      -0.315914508055412     
   1.17093627721343        1.17186204547819      -0.128013999677727     
  -1.19592712707353       -1.43474029396985       0.888351049764287     
   1.29334437772484        1.07440556813063       0.281869521682084     
  0.590054372690316      -0.195740187486468      -0.357503845033480     
   1.74422426651111       0.460175407979939      -0.254142231889987     
  -1.45504838604015      -0.247367410203198       2.206469145753098E-002
  -1.76499611471158       0.357815011009773        4.50912082390666     
   1.20791798767652      -0.357330463032863        2.19551829262153     
  0.205713609821214       -1.14272799253017      -0.200486657763921     
  0.300376301366940       0.504417317552051       0.937182904630579     
  0.678265570008983       2.262907143341795E-002  0.181604867663037     
 -0.985369649882241      -0.115563629725824       0.376313528354528     
 -0.460224858298590      -0.259859281941734      -0.633629416233808     
 -3.778683027769066E-002 -0.146956172133976      -0.311702256224342     
  -1.35681813639888       0.462057832030057       3.098328649634662E-003
  0.184279292923726      -6.896549929692175E-002  0.555284193096266     
  0.753849405805836      -0.828567971270189      -0.201806289610672     
  0.638309214116258      -0.299044495604167      -0.696743155031481     
  9.512950420530417E-002 -0.747875706754600      -0.633584739514130     
 -0.726393475775674      -0.459070811217517      -6.691325370099659E-002
 -0.524450106966541       0.223354271612693      -0.526754216228568     
   1.59071621571700        1.74105940465432       -1.45604656758138     
  0.410066426718520       0.685960925621982      -0.318859472581592     
  0.802900711306946       0.871975930570368       0.128074566474524     
  0.902353537683593       0.131173941366187       -5.00051167318960     
 -0.461230294202287       6.614886601905770E-002  0.614471228486141     
  0.668321259516621      -0.239499034596767      -0.472774074630639     
   1.12153932202055       0.416558569013629      -0.680017064734868     
  5.149048493648545E-002  0.250776690351209      -0.578621962493045     
  -2.10504356991054       0.718573059887548      -0.217925456765638     
 -0.186131214248553       -1.40387277956274       0.707287253611505     
 -0.911709733089320       0.697579020937497       0.550073573172705     
 -0.820303666470736      -0.884820614689037       0.737253705727045     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.7765303343034       -32.8674111624583        12.5445160793462     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.86098389980230        14.4113779283830       -18.6046616919531     
**************************************************
     Configuration num.    738
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.184189629813294E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27630248731178      -0.156251580981682       0.336029230967449     
  5.022243395138649E-002   8.00488537712309       5.220309328898277E-002
 -4.139561672805269E-002 -4.508695635876853E-002   7.96780772498657     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.30594426670816       1.812623078566960E-002   6.47389582110538     
  0.487721845466500        7.93450172401100        6.38022893764217     
   4.29572255398092        4.09558468063840        6.21760380611270     
   4.55618184801867       0.317735395355151        2.49913395656513     
  0.411082299335561        4.26774583109484        6.38497033853837     
  0.103458753296797       0.324680669779374        2.19385282713281     
   4.37665568160903        3.98882236640630        2.48934926250942     
   7.98043870896357        3.98214474809077        2.72720513642119     
   6.53792579360251        2.23763728126665       0.450051464629250     
   2.30612361781145        2.14763044214309       0.314735352703908     
   6.15923920656294        6.19866381001721       0.599334056217679     
   2.10827213790540        6.13743874576347       0.610299021273467     
   6.56125916139208        1.94153970880201        4.68213963969385     
   2.44907743661970        2.02272261655707        4.29720798871411     
   6.29417398635052        6.10108857111646        4.51237725283805     
   2.29168888288086        6.24320431843645        4.24001946914306     
   7.02124778018034        2.40875650010800        6.66923114042364     
   6.48114933982964      -5.716974027391403E-004  0.293542425722450     
   4.37373535327055        1.85739392173217        8.01977735941635     
   2.04240587429621        2.01779926228187        6.22968265636706     
   1.79374700937921       0.359139244842016       0.446500889712320     
  0.414642070361382        2.55737900684686       0.826604426896717     
   5.80108519006488        5.88767349995040        6.59322317168406     
   6.07850878837901        4.23334370327144       0.909485339921968     
   3.94012715881758        6.38524615665426        1.24846834805297     
   2.43495076504095        6.50600644263006        6.58326565098405     
   2.79443364712768        4.15777033854822       0.223830769734225     
  0.237617002992129        5.81771831669318        7.99846526088668     
   6.16363182457852        1.74066085860525        2.49057584825376     
   6.64206173568890       2.378516855321451E-002   4.93581681399251     
   4.52635886018653        1.63903951921245        4.86224372802420     
   3.00813357622504        2.16528510056182        2.68028505905359     
   2.30656054113890       0.133779736520761        4.04637409879021     
  8.924068677836657E-002   2.34163481430349        3.95348855456687     
   6.43409889746304        6.30415543634628        2.59638072666037     
   6.19495943245616        3.91310961563087        4.38357415360024     
   4.52638663999027        6.05962951345298        4.22001714917377     
   1.48963143852429        6.37753841319963        2.25137078603356     
   2.77002332272884        4.08729604666329        4.37039907870651     
  0.360010152001556        6.16973997983933        4.66282765194505     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.491076253551     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.393112444466986       1.529760465396984E-002  0.268709718076117     
 -0.666981482109522       0.887986129491029      -0.571642931785140     
  3.254861577625228E-002 -0.636887721191367       0.747660398202245     
  -1.78498619942483       -2.10951001662347       1.938919511557539E-002
  0.443491129769023      -0.999752745106788      -0.716647746867751     
  9.900910438797002E-002 -0.187002875180356       0.540728478138622     
 -0.470163758209085        1.57623514013319      -0.367853396743876     
  0.932655805953144        1.25191630122305      -0.129521627690814     
  -1.04854355633659       -1.22753478117164       0.660898680523722     
  0.836583707967519        1.63130281076834       0.155295818913974     
  0.253203787722801       -1.55845569047169       0.111089852260947     
   2.27157303453298       0.363942105171312       -1.87436901534368     
  -1.89432241951848      -0.279007920030711       0.531693789420223     
  -1.26043371221741       0.930187387881425        3.76126837394549     
   1.64104363767309       6.534519470241006E-002   1.40839836790700     
  0.873678297082128       -1.12008656195347      -0.172916120531501     
  7.390094830035970E-002  0.462967302818651       0.713558668314396     
  0.716976216909658        1.06747656201011      -8.938804994128453E-003
 -0.426619042393441      -0.150189115553636       0.335161654540783     
 -0.610857429362067      -8.975143991548916E-002 -0.443657088371131     
 -0.204523821178997      -0.436004960875441       0.191117591114166     
 -0.719638342145698       0.125789154945118      -0.153832362641900     
  0.184794110321122      -3.545414759472999E-002  0.278447329527766     
  0.914066890642661      -0.772180896726380      -0.262516066129509     
  0.571210542062687       8.288744062028749E-002 -0.674503685429631     
  0.416258114103111      -0.722027117737284      -0.552336230217104     
 -0.825027214538434      -0.891708845865788      -3.847338183229924E-002
 -0.638716770388156       0.269445060422044      -0.257565629443332     
   1.71099159273496        1.91236385622884       -1.28492468729983     
  0.445864607591513       0.402178920269412      -0.202977807799098     
  0.801446283073666       0.887757092856499      -8.449390107732180E-003
  0.400272873574898      -2.313689953223424E-002  -4.19068777768579     
 -0.499947957268868      -3.722291523876479E-002  0.414430681578339     
   1.13494263152695      -1.962710666587484E-002 -0.807787233216045     
   1.45640380580174       0.451382512415202      -0.611576934585281     
  0.207711962963040       0.106262135634128      -0.432018028962983     
  -2.61859008138339       0.570610963117243       0.285531782823730     
 -0.854680910062532       -1.26002671425224        2.14440957473897     
 -0.989011379482006       0.495952826127274       0.648515261871084     
  -1.27603981009283       -1.02288607643503       0.534586059288755     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.5349397610575       -28.5487337844077        11.5852887163014     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.22719396440990        14.5507308626166       -23.7973507461177     
**************************************************
     Configuration num.    739
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.184189629813294E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27234145287112      -0.140506883559031       0.347697777465524     
  5.024994188815785E-002   8.01706891259979       6.176595862161680E-002
 -4.141062787086745E-002 -4.510330607873133E-002   7.97069706229212     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.31424112434985       2.482594063358404E-002   6.48490067419405     
  0.474441613442729        7.94926719948363        6.39309071701046     
   4.29953344961860        4.11266914503328        6.23191934004836     
   4.55550369955292       0.344416652047377        2.52098127410949     
  0.417626687697769        4.27182942212662        6.37764328515961     
  0.103779722163135       0.315085092656324        2.18755122425900     
   4.36431218428829        4.01701517739333        2.51006912771994     
   7.98179880706730        3.99845456666059        2.74655019855710     
   6.52462065970666        2.24978640757948       0.499402096910714     
   2.33133121870436        2.14710172164665       0.325624192225612     
   6.17005998478174        6.24218101550462       0.616445351342430     
   2.12528663039057        6.13137752028275       0.627263080776968     
   6.54876916399268        1.95586393285006        4.68436886180607     
   2.40689205957008        2.00454558508223        4.32068300174279     
   6.27418765521499        6.09944964812433        4.56549202451676     
   2.24779928991319        6.25413626079144        4.25366275081239     
   7.05292337283243        2.39787025513712        6.72161481621611     
   6.48822236599046      -5.076222192327337E-002  0.330207765654315     
   4.31421235279649        1.83673270126572        8.08014072459043     
   2.06305035555218        1.98782615891652        6.22858149444060     
   1.80582857277920       0.376744808032613       0.380928623744953     
  0.351889386448634        2.58194554067426       0.834684209362461     
   5.76651684529238        5.90950988485143        6.64251749202382     
   6.05257971476868        4.26124849625806       0.921473293458828     
   3.95133623659262        6.34574586602977        1.27937256656241     
   2.41623008045366        6.50811481677200        6.56125474668017     
   2.77590542998557        4.19569897093310       0.197939360271363     
  0.245704313850144        5.81897320639123        7.96158785817386     
   6.19822377457519        1.75769139988922        2.45832107997694     
   6.62318868818202       6.553694547660528E-002   4.91965173500896     
   4.55270145169501        1.67776937002509        4.90695322180299     
   3.04316417594406        2.18325018574510        2.62146467015891     
   2.28573576214940       0.139921318837918        4.05690041598658     
  8.049080344688347E-002   2.32967294716630        3.99606292108173     
   6.46429963487926        6.32976530538369        2.59791573050810     
   6.17396710997769        3.93562843962894        4.38418215257768     
   4.50374240760200        6.10629366113590        4.13699177177733     
   1.51548371883131        6.41419868986780        2.22008902257218     
   2.73559114499078        4.12095594241730        4.38818395974983     
  0.365350433587047        6.19024959471220        4.68282477975686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.612168221240     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.922834737520786E-002  7.944527661680557E-002  0.215313524736402     
 -0.563713261675264       0.951293963399551      -0.532951581504753     
 -0.187678353766393      -0.706146114830486       0.713989073755326     
  -1.63100480293990       -2.31558254696609      -1.804079212310636E-003
  0.505687870710924       -1.15805366902789      -0.569553286244138     
 -6.095690974222105E-002 -0.137007755443517       0.544318290650194     
 -0.308627619173353        1.76091107173178      -0.429462017131004     
  0.700484183690771        1.25491348803879      -0.137836133924709     
 -0.690295354094756      -0.885490150225832       0.233326598943010     
  0.329931518370577        1.85610473153639       0.171640724681416     
 -9.315095218839348E-002  -3.19035408931432       0.621085410487713     
   2.43067562393672       0.188547711361499       -3.07539903015930     
  -1.92112927600546      -8.401489705432744E-002  0.856979059037366     
 -0.402553780964045        1.55173671325017        1.61274449630961     
   1.33892677080203       0.410807188067830       0.574383787845885     
   1.45648420067690       -1.09757842531785      -8.719925799720808E-002
 -0.220594220049693       0.384472828816574       0.647056171989448     
  0.840957330295831        2.51504360787352      -0.316673218127631     
  0.206201112615604      -0.219754303692804       0.120170767622550     
 -0.655782154109824       4.327741707696214E-002 -0.331005873597371     
 -0.295728021972597      -0.672431211439469       0.574463706050176     
 -0.156400885119447      -0.173304974247991      -0.287463735037650     
  0.148565643672678       4.040433665517400E-002 -0.123108944923297     
  0.942336868853702      -0.811439678037212      -0.272084621708042     
  0.435180015205205       0.431151926703708      -0.715269938778309     
  0.676867575624888      -0.640737350703495      -0.428790963870581     
 -0.816590458001810       -1.10262921180183      -4.213840578571492E-002
 -0.551913548273752       0.404058276315691       7.554560119566199E-002
   1.37607719328853        1.69959647126765      -0.923199485201556     
  0.454568940442683      -6.908110880003504E-002 -0.105113376320390     
  0.560556847016592       0.860186406636961      -0.161345284327656     
 -0.588777952994792      -0.342924189921243       -1.84127988681460     
 -0.467773079952519      -5.624155267859760E-002  0.226924114124898     
   1.34677545613017       0.158847197246708       -1.02228436368632     
   1.56481746357911       0.447215459195480      -0.327368090297926     
  0.301847084063818      -6.534504375413201E-003 -0.276615431651918     
  -2.23326445244782       0.519411360591321       0.771246010194768     
  -1.28496056916867       -1.06541307489110        3.10580852436004     
  -1.02173106909355       0.205697178446019       0.661058698612453     
  -1.53562770412948       -1.04174859718099       0.300514437103655     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.7179144169788       -22.3014440703171        4.52380148410122     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.95980493178533        14.5844396176891       -26.0021845937327     
**************************************************
     Configuration num.    740
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.184189629813294E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08526905069018      -0.336835929225701       0.220430305820884     
  5.112554306584199E-002   8.17375857936371       8.361580022546344E-002
 -4.079950082202442E-002 -4.443768346446941E-002   7.85306763152852     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.60809695607111       0.162765111405831        5.65917299817231     
   6.45698241317645       5.236773583189145E-003   5.73143844892445     
   3.01004190652866        4.15950598819433        5.74946854668642     
   3.18402177001944      -9.664262892836542E-003   1.60585170253932     
   6.96404630592552        4.42513266266969        5.68087237480922     
   7.24329368466712      -0.112514335254887        1.72534894748516     
   2.90183260883154        4.26917621544392        1.81932943586711     
   7.13678107479063        3.91505784077482        1.85294835003923     
   4.82771136847482        2.07810794344030        7.59628240543020     
  0.771736041296808        2.26800749360780        7.33969242569057     
   4.92935281429078        6.08329402474463        7.76145310972513     
   1.00481088552652        6.33449613285025        7.40677890958261     
   4.89118125224959        2.11014332554501        3.68558160250927     
  0.899681278808432        2.30762132328453        3.57918986287594     
   5.02703036785921        6.25252492829627        3.59729692243631     
  0.871969882289291        6.46740858178000        3.47596668179756     
   5.50821337022503        2.39695647790094        5.51472483712153     
   4.63797822713529       0.264902984499137        7.31970723329826     
   2.85253739750789        2.30429357100127        7.03656777090734     
  0.835554352597390        1.35790088942818        5.52242943781544     
   1.35008568885097       0.139270757695000        7.83715213157200     
   7.02513714057251        1.59363853362311        7.65320994848562     
   4.77514896960500        6.08726323634438        5.70053734174391     
   4.96620923530550        4.02195909006250        7.78106224427648     
   2.99363048727663        5.92897288699128        7.99545721049316     
   1.11198295313424        6.52802529602284        5.58646232279630     
  0.567980574369964        4.33047732996363        7.03306996741341     
   6.74786837338816        6.28416812653611        7.69264051961855     
   4.42962055590323        1.86268718939273        1.75612466281965     
   4.68267712097447       0.108200123736438        3.90905848103941     
   2.77908686178933        2.47064196184561        4.10070139170255     
   1.20607054618166        2.67571429785083        1.35227298976641     
   1.16858433081245       0.144368388568298        3.10502532992717     
   7.02712675466955        1.96280663072643        3.08719899186825     
   5.19564029088790        6.56383280256277        1.63319518852298     
   5.16415044905927        4.21628736206253        3.41465593544590     
   2.78034068090255        5.90273528670292        3.19571324623396     
  0.704465590508473        6.13406251319077        1.63529855472560     
  0.466300289682495        4.46320878944848        3.71609126750613     
   7.05464020986873        6.50601621536342        3.90431578884506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.528944942453     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.83569333675139       0.151583837078045      -0.516357022932756     
  0.709232420607061       0.454812527141949       5.639542673159336E-002
  0.194393526505428       0.893634699111728      -0.256557399534835     
  -1.32664516179175      -0.509706674865350      -3.109935821969176E-002
 -0.866369664206093      -0.184095901137267       0.189580178465929     
  0.402629317643809       2.741004605572158E-004 -0.481718484768740     
  0.731213103609821       -1.67098612610468       -1.31536799800567     
 -0.149420851317810       0.246803875703895      -0.697117180996213     
  0.314723692600650        1.35716293371546      -0.153509286732660     
   1.95912560060066       -1.10405909196875      -0.188349090476192     
  -1.07658564326001      -0.478137043065895       -2.10783259913643     
 -0.837830031227062      -0.326272905930124        2.86447964480448     
  0.356716478834045       0.483820933332639      -0.494461057803733     
 -0.455788079308273      -0.544023897461395      -0.276556217334341     
 -0.682324460467139      -0.463686724978840       0.829922534619063     
  0.886397214442858       -1.00991500296757       0.961675939324086     
 -0.636068787573629      -0.383057421222196       0.551648588843445     
 -0.284380183808706      -0.584588711021001      -0.270735159374788     
  0.468957838058157       0.349080751348089       0.309590997980573     
  -2.85211997795845        1.95128155547490      -5.187750427661889E-002
 -0.652933095010046       -1.25247754229889      -7.260974857589240E-002
  -1.50060811386373      -0.165055913620844        1.14401403342189     
  0.266898680697735      -0.473880722082240      -0.618428485224747     
  0.398887791007318       -1.25278702781338       0.109801164917374     
  0.178577166400113       0.134659969454992      -0.826913596575177     
 -1.203681353805090E-002 -6.529239293367693E-002  -1.49918120511212     
  0.223647623841402       0.591743676878927      -5.658090985766492E-002
   2.13997564452783       0.457360562080881       -1.52228180259275     
  0.628866283076166        1.02804996311108      -0.548355080055374     
  9.075797354303398E-002 -0.260898257271947       3.047337995887915E-002
  9.684574700462278E-002  0.567909970650532      -0.445309949386970     
 -0.689209002061159       0.377134095491332       0.739719641748846     
  8.006362838553778E-002  0.241490096646549      -8.867162069413645E-002
  0.547045451567081       -1.01802136608103       0.530947713178953     
  8.296327980462898E-002  0.911437448444587        3.65176438664602     
  5.577007178496433E-002  0.164117559103538      -0.114466708066535     
   1.10433699895305        1.87171922308938        1.97516580543973     
 -0.778367288889382      -0.328667189887865       -1.62845719417219     
  0.173003352040136      -0.229406859692975       8.451800209649039E-002
  -1.08396222227487       7.550248734026478E-002  0.243218473148540     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.1180481777455       -32.5125458677538       -5.82220552168556     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0855036098029       -8.57144314559934       -18.2362362790139     
**************************************************
     Configuration num.    741
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.184189629813294E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94472660321594       7.795226197629584E-002 -0.205187241927043     
  5.012530510102671E-002   8.00615717610800       7.258248986125673E-002
 -4.133920266874810E-002 -4.502551173046346E-002   7.95694917459994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.64928757477184       0.601183213917651        5.31080834967577     
   6.38632695991846       0.620876688664977        5.28594250850168     
   2.46708836635260        4.67465108620743        5.50593391912275     
   2.48494925563841       9.221731424188057E-002   1.51751904779650     
   6.60104126899369        4.46763239155288        5.39584067683955     
   6.68931052569751       0.336898165952831        1.46817840883788     
   2.72489327822528        4.19410715531275        1.55650946987719     
   6.80891374141983        4.43992201146075        1.17765586345397     
   4.57008670750874        2.38230698623479        7.36122841424350     
  0.578413479431566        2.40767057674140        7.39516391221655     
   4.45198947785536        6.46739549860974        7.47452198288394     
  0.392830706994757        6.44837597503805        7.45288830130700     
   4.69402633665824        2.47623330826237        3.13824386324953     
  0.755848649355048        2.44078297864823        3.44725165629408     
   4.61750235741328        6.39463699729180        3.46098121676529     
  0.551784968416607        6.43077800880454        3.60476475173917     
   4.76966773240585        2.38427103295578        5.49533432150222     
   3.93330692856132       0.376677384273818        7.40339606954010     
   2.61517569048865        2.86036639433688        6.97940049055118     
  0.214908809609262        2.36537348391602        5.56378828342638     
  0.915394681451851       0.231782374292240        7.80148670228470     
   6.53620171211317        2.37727487846919      -0.101494153345889     
   3.98738032493224        6.64518538941217        5.52823332718559     
   5.32686448063173        4.87328572354187        7.34117514882226     
   2.26176071452424        5.83067217927904        7.70756138994357     
  0.834753996755331        6.76455485815922        5.49960754337861     
  4.331544565058369E-002   4.57258610870742        7.32701502667135     
   6.53094159049533        7.12060037673175        7.25690713073983     
   4.43287677445228        2.43535045879756        1.26411650029932     
   4.34417578608886       0.355877417789377        3.64455891115565     
   2.63956349182396        2.64238592187987        3.57917870752794     
   1.04772686782425        2.55496224968086        1.24075572879804     
  0.751155304227973       0.413398447789619        3.32649909677797     
   6.59498166903954        2.48654193086857        2.85444725746176     
   4.94497318871089        6.53144450463971        1.30359383068526     
   4.97536794443120        4.57138250741073        3.48443697183868     
   2.61602857462045        6.10713523857721        3.05173053144768     
  0.337400634461391        6.16100875514286        1.76002989167014     
  0.555518175081951        4.41505214456712        3.76503421104985     
   6.33227466041644        6.66839539315130        3.61671258747166     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.620936685365     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.210164552002730       0.117056050366633        1.07199697970876     
  0.228904594056927      -0.701254974663866       0.144987643394994     
  0.223340745244278       9.581894307532447E-002 -0.215772514224227     
  0.839718179884749       0.182214637843081      -0.883600120383227     
  -1.18794119383015      -0.296132674540792       -1.64619586646702     
 -0.608284180454772       0.347753727622059       -1.18092045114165     
 -0.448695646386967        1.02884017676396      -0.749758878474471     
  -1.29664098293886      -0.254297968789261        1.49978810331723     
 -0.301259464092661       8.251284414770450E-002  0.232270852616418     
  0.638739654613352      -0.456944797951364       0.743795038900307     
  8.203563795975927E-002   1.79543348121664       -1.32157990567749     
   1.86730666912573       0.542795885558190       0.914414152106408     
 -0.441380711750396       9.436859771673761E-002   2.17788902300670     
  -1.93173762662585       0.431361924956646      -2.229393468880988E-002
  -2.97326905167961       0.262650459533267      -0.421496571294107     
  0.348893191129050      -0.680103739478444       0.348592241641518     
   1.09661945658690       3.489045333454652E-002  -1.09958103805254     
 -0.194585919812219      -0.358652638183484       0.138417405459052     
 -0.442986823475461      -3.147455505581481E-002  0.208000094944965     
 -0.587893766297406      -0.816084662786196      -0.177263102207328     
 -0.727563702193223       0.534942509604243      -0.255812617609303     
  0.887929115345314      -0.890767934540947       -1.44156606332549     
  0.421430130932842       -1.46405486996568       4.297470597954065E-002
  -1.33519382667942       -2.26853451806329      -0.629212753632058     
   1.26960338411304       6.233713822268457E-002  0.392358773747712     
 -0.114848149573405      -0.473923279729186      -0.702652156186043     
  0.840280823913465      -0.441201112693862      -8.266015413662441E-002
  0.104238977751943       0.764682493631825      -0.780955091776905     
  -1.24669598585085       0.308980915715498       0.442613355543021     
  0.205836668888791       0.407929336102954       -1.17879430182398     
  0.694704382489868      -6.264921969997081E-002  0.178953052590161     
  1.950974973748548E-002  0.522192981234692        1.16989861085575     
 -0.113911242847045       0.596956524907386      -0.355680433171982     
   1.17869448243124       -1.11170438862490       0.543933766696351     
 -0.357809907143361       0.349689561814943        2.07587303691073     
 -0.905108859401467      -0.699816539411155      -0.177146378356745     
  0.928074392437435       0.375343506037117       0.490053649300907     
 -0.439107078798234        1.04496663897558      -0.955565488383561     
 -5.004744831710870E-002 -0.183459267174872       0.338111762305127     
   4.06080324450139        1.19020050596793        1.12113514418439     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.2098326671906        4.25796827371637        41.9110899426955     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.12459466811264       -6.58328632443249        18.9121188670570     
**************************************************
     Configuration num.    742
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.323334576588647E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94627427363706       9.612121030223351E-002 -0.196620045461982     
  5.010066265304047E-002   8.00490380030818       7.582623253679056E-002
 -4.129071213116510E-002 -4.497269718331402E-002   7.94761574003851     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.66307920447988       0.607990045324291        5.30954496858459     
   6.38571441881343       0.623306411908115        5.29592005945117     
   2.45809681229586        4.69061524124065        5.50784473938126     
   2.48487546727914       0.111025930781405        1.53093404517448     
   6.58512057359327        4.47732797586709        5.40832535763835     
   6.67094451808419       0.364831496298839        1.45683363382198     
   2.70919823650538        4.21498730191514        1.56187320132589     
   6.80707596897000        4.45165228729977        1.17327630326044     
   4.60538706019023        2.38159592570203        7.34110875970521     
  0.562551328572859        2.44093603153690        7.36767885928062     
   4.45760022172268        6.47459012663935        7.46986228216106     
  0.378746978611886        6.44891794560092        7.45358894114147     
   4.66440883701784        2.49224520977771        3.13137759498599     
  0.733043599700529        2.46746378211031        3.43678633979991     
   4.61885859818504        6.37546756823438        3.43298967365775     
  0.533881762788638        6.45346660790870        3.58680035433129     
   4.81546109404039        2.38891352231994        5.44510034259466     
   3.95226045701197       0.418739115510211        7.39268695099794     
   2.59543350631583        2.83870856670850        6.95660371691212     
  0.184433111831096        2.35941845426357        5.53698482729608     
  0.914089740470864       0.248653006555014        7.83470429807492     
   6.50264231059468        2.33596293552996      -0.113069282180880     
   3.98536485957645        6.66610166836368        5.55950388966102     
   5.32990991034827        4.91774669407314        7.32436346199165     
   2.26555157211470        5.82354221402137        7.72139936854418     
  0.857214916158292        6.83328670576875        5.44269400592721     
 -3.447370589007583E-003   4.55765787984279        7.31135417537614     
   6.51978862529366        7.15631754694704        7.25884112041370     
   4.38518846183974        2.43756206928968        1.31802212237459     
   4.34417389305071       0.386550512690952        3.58579372809976     
   2.63787392785721        2.68710759964214        3.55728691218171     
   1.06553092669832        2.57000470877515        1.23340273140444     
  0.708860768849728       0.406019261883680        3.32230588671803     
   6.61419902453114        2.49177907552493        2.87101496573345     
   4.88876058799041        6.52189187199477        1.33281864702676     
   4.94223667668910        4.54411027345504        3.45046565043702     
   2.61178488267364        6.13713537085194        3.07132057855521     
  0.354634133002217        6.15995658777080        1.74711114848710     
  0.516532835028724        4.45768874737659        3.70938614144691     
   6.42103934933132        6.66226961970509        3.64708295829250     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.917124028885     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.393382364442197       0.158384462006988       0.910579418753743     
  0.457557699212609      -0.763815903087737      -0.228927361438133     
  0.207483075984505       0.218983646474939      -0.317796417491601     
  0.842317558804635       0.265601946485762      -0.845605173681438     
  -1.34397940175984      -0.258120378297801       -2.42041330304474     
 -0.489125767157927       0.239121085000002      -0.835115234735993     
 -0.427127528046036        1.15098585070580      -0.688655419909378     
  -1.25108134547887      -0.160497857528488        1.91932641860559     
  -1.23068261703588       0.151496713836512       0.573813250267865     
  0.971523804252931      -0.830650696237015       0.930782230544652     
 -0.366685025738310        2.51529080964434      -0.974762611790493     
   2.09684315899186       0.822153356111632       0.775396086282230     
  0.197367175159688      -6.771977404369788E-002   2.64806227521514     
  -1.73422983799218       0.156686120958194      -1.917208758922897E-002
  -1.49480562623312       0.835412824600397      -9.862033133719887E-002
  0.516694077839216      -0.783986747220289       0.297674947037613     
  0.748442374245859       0.288599665111115      -0.724572036856446     
 -0.169843250026761      -0.651631750404253       0.176174890162509     
 -0.172386500768868       0.177267537314492      -2.277633462418085E-002
 -0.435815876485385      -0.613881986162326       5.845387058775971E-002
 -0.941664951887549       0.303951454395044      -0.557033571028354     
   1.27543799966836      -0.462116255840740       -1.18519456148834     
  0.469886492468821       -1.53110387076733      -0.295017864112608     
  -1.07953117961141       -2.95165755222387      -0.523711455266161     
  0.915649563095158       8.126186846319551E-002  5.028543165740505E-002
 -6.569306164301143E-002 -0.797446656439168       9.984987134709304E-002
   1.30382704942723      -0.314431885612720       4.034476367885030E-002
  0.277107858533624       0.582146024818772      -0.646098143576035     
 -0.850762045820111       0.238816311436777      -0.789815320711946     
  0.269495561778297      -0.131466892584902      -0.870518278350828     
  0.516282214748330      -0.169166276417508       0.404563144861809     
 -0.360899591845257       0.570339341447320       0.870890659136325     
  7.766493578133402E-002  0.989337167194364      -0.621786386955778     
  0.481995679900257      -0.945515726018474       0.248221870148092     
 -0.115268073998804       0.340533961525428        1.62744817033427     
 -0.723135983412441      -0.149701745396532      -3.662761069779501E-002
  0.792128577990764       0.243872918001465       0.556989707704884     
 -0.650866299020133       0.925891538635897      -0.973125641446543     
  0.117952789295848      -0.510737277696244       0.627585437506329     
   1.77083151273734       0.830513604270218       0.849652453626711     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.6159257519561        6.67879647298521        42.2799960551585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5157806337817       -8.22179441491651        18.7338570468749     
**************************************************
     Configuration num.    743
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.323334576588647E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94906162778292       0.114482404542967      -0.188020664117502     
  5.008721828027271E-002   8.00602037909585       7.979690223198319E-002
 -4.125250324954335E-002 -4.493108113034772E-002   7.94026131350264     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.67768667355825       0.615828322987554        5.31219757730320     
   6.38667493228426       0.624873750897606        5.30773618563182     
   2.44963428923628        4.70730722733239        5.51105819435710     
   2.48671048377073       0.129039211682579        1.54505616189448     
   6.56863270997184        4.48574247170893        5.41888642649787     
   6.65204071855655       0.393868568338976        1.44402809004821     
   2.69374737920411        4.24000445335473        1.56722329384661     
   6.80415957069502        4.46375703163286        1.17278011646737     
   4.63617711575692        2.38397640980223        7.32720949420965     
  0.550871569515680        2.46958666927137        7.34752490819870     
   4.46346741496479        6.49384206652755        7.46278459056616     
  0.371603178605536        6.45399451735611        7.46189305665004     
   4.63530148854664        2.51205125154530        3.13768718680090     
  0.704791359893006        2.49551997130094        3.42481106567347     
   4.61610778487445        6.36355783400222        3.40753349003792     
  0.518970661546793        6.47448917980213        3.57124474053852     
   4.87291536872388        2.39914700918143        5.39075952287903     
   3.96845396421878       0.450063893421938        7.38698413156575     
   2.58448630210180        2.82050730061715        6.92989326308183     
  0.147599552451783        2.34784325530074        5.51076400191602     
  0.893366959740308       0.268552925307757        7.86008230771896     
   6.44577853800418        2.24766184266679        7.80130254697747     
   3.98890584245285        6.66675710077947        5.59577732158660     
   5.31366879669618        4.91443458132940        7.30128101607451     
   2.27950038566849        5.81720399006265        7.73922275550079     
  0.875945250236068        6.89239734940107        5.39005910885939     
   7.92036988186807        4.66357323600812        7.10952088140776     
   6.52019658857058        7.20120203626626        7.25391230608608     
   4.32514255851023        2.44293836839862        1.34985215848803     
   4.34547323443301       0.418427297177853        3.51375434959960     
   2.64731820721779        2.72904422905242        3.54360683696672     
   1.08016707136183        2.59733006185922        1.24256842056478     
  0.671398322140773       0.407552061781633        3.31175427625220     
   6.64601169541950        2.48416643994859        2.89563183757708     
   4.82551271563581        6.51649399430669        1.38021902020633     
   4.90027008952636        4.50818520626752        3.41237146127255     
   2.62369592955029        6.17502880086568        3.10024204917217     
  0.360767913131709        6.17481386349266        1.71621264758472     
  0.482054670217612        4.50796489448531        3.66638815949223     
   6.53422616206469        6.67128441040359        3.69035743901838     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.147822575309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.446053613531122       0.237846293843645       0.757731503461230     
  0.717345379936333      -0.633190993320945      -0.498168893871767     
  0.282029085831018       0.220492324029942      -0.240274747452683     
  0.863142882880243       0.444216911205974      -0.966681256200242     
  -1.47708571039627      -0.293547828247764       -2.82918342790876     
 -0.425800333953065       0.246874902011578      -0.571410206381137     
 -0.258450764343190        1.14718102439628      -0.715529440790154     
  -1.29672724190206      -0.172994276935112        1.98802848746868     
  -2.03945952270868       0.359039798493263       0.491578384605642     
   1.20518884799317       -1.16632598638424        1.00139982175872     
 -0.531603865074637        2.40212637337299      -0.306226980408390     
   2.25498637134925        1.02223289069628       0.664524685342767     
  0.658520461425977      -0.385685155115470        2.77427250856656     
  -1.25587194688749      -9.410724369963755E-002 -1.944639846737469E-003
 -0.396572405395663        1.01092009678850       0.301116500695526     
  0.886792965725164      -0.836187857569967       4.827089147080651E-002
  0.317964937536090       0.424371455685184      -0.329758218852860     
 -0.189977643700949      -0.781047805121894       0.138230750461466     
 -0.104026728445109       0.302128818396113      -0.208154829768148     
 -0.173262477456085      -0.377571202075932       0.398700939369606     
 -0.881081328582803       0.104656894924752      -0.722789335567025     
   1.68054893522152      -8.189979176332711E-002 -0.797183779946037     
  0.455245496066830       -1.32862662502496      -0.837072937236533     
 -0.873648907779730       -2.92778373480467      -0.218052961791280     
  0.352186247997873       0.174733655927301      -0.275982865530943     
  5.584006764878167E-002  -1.04531079605434       0.804309967665989     
   1.50901379430371      -0.155162127976638       0.139750597017538     
  0.481769745462984       0.189733735207737      -0.456987586530727     
 -0.371803698331426       0.165947713452212       -1.36959029569519     
  0.293047623160245      -0.675972782362440      -0.443268198908052     
 -0.212223720497940      -0.290842399709101       0.711871623902635     
 -0.714394733519691       0.528641880818483       0.430875349835233     
  0.235214779240788       0.817992121498239      -0.797925951031170     
  9.618837767189993E-002 -0.651944583093535      -0.152035065395124     
  0.192155072160915       0.333059445951561       0.717216816102950     
 -0.429755627254080       0.774807697342319       8.705806423771030E-002
 -3.293248504568796E-002  0.183432735032640       0.700107619162032     
 -0.736308444789235       0.794040378091017      -0.655082479912313     
  0.238965474331720      -0.511649249195657       0.786813853633190     
  8.721770054808189E-002  0.513815566137315       0.469411519623442     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.0972631778286        6.54889489641425        41.3147857575007     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.9804410838288       -10.4253667256055        18.6743561102627     
**************************************************
     Configuration num.    744
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.323334576588647E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09598038156652       0.121098481422468       0.134770019315979     
  4.973494020444742E-002   8.03330362558707       0.181425665618464     
 -4.204174599096278E-002 -4.579070241110805E-002   8.09217436404913     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.81643348444740        1.41650275003269        4.86988507691567     
   5.90285113381604        1.07209346638141        4.91419993901117     
   2.01383204548845        5.35202522309456        4.68427858774129     
   1.91544294711277        1.23859802831126        1.01448464306828     
   5.80631384335769        5.31794381784065        5.32231281442607     
   6.28128476000241        1.08121686628748       0.944316556225763     
   1.96194068290878        4.77884782956974       0.993680148435465     
   6.13732793139133        5.20575283572334        1.25485835153023     
   3.93909035588252        3.01920153301513        6.85981210161202     
   8.04196381607976        3.15100551719453        7.06933612333358     
   3.83839603391527        6.96918833225550        7.14528968266113     
   7.93707901922932        7.05618906323418        7.21915701417010     
   4.19905724836400        3.07683164868333        3.06776777128353     
   7.94047097669545        3.30292004352237        3.22821105057703     
   4.08725819910097        7.10243112342426        2.98278777119649     
  4.385540756339624E-002   7.13641718955803        2.93199023252185     
   4.40155181890575        3.52159322746243        5.01502467095004     
   3.50193711613152        1.04816262462052        6.66349031014528     
   2.04526949824559        3.31698059281637        6.26886778896792     
   7.71290630954825        2.75959233895837        5.05690853384424     
  0.226034178113344       0.959915287552780        7.12365656016877     
   5.79769112524381        2.72527982859204        7.12621166857685     
   3.80440281396553        6.81280360794780        4.85661043007057     
   4.57512564486614        5.08054020147152        7.13183208131327     
   2.08048947330276        6.46870870607380        7.46323525703018     
  0.133586326095758        7.20845030011361        4.91784032070508     
   7.84001613667153        5.13412734930038        7.08763985381505     
   5.60145388318724        7.36558848208425        6.41718269946415     
   3.40570263954713        2.92749411359585       0.693234836272460     
   3.72004504048020        1.30583282605651        3.34646152659064     
   1.80105656571515        3.41749478271519        3.17080315280120     
  0.367187223012539        3.05194281700168       0.677293074159284     
  0.223062319966282       0.917732938660327        2.52431383086138     
   6.16366443044733        2.83659335175488        2.62923559715687     
   4.67570124696854        7.16157992361038        1.05954690359874     
   4.46255514825427        5.09678333819680        3.10821561864952     
   2.18157628597481        6.60338259953649        2.71468671646382     
   7.77659150016869        6.92184465498391        1.07112346284469     
   7.81488187917556        5.29788900391162        3.32541520024627     
   6.01605574704208        7.73978443089953        3.05329920442115     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.855410150369     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.253507350974500      -0.933661241076744       0.864983140957520     
 -0.336801236919436       0.661916655635506      -6.132983419024164E-003
 -0.436617550200694      -0.627364141317254        1.55653880653212     
  0.790436416400965       -1.46336013157954       -1.45105983735175     
   1.68530759563187      -0.248851126172081       -1.68139499530212     
 -0.437880943107168      -0.137508830309538      -0.381650921327472     
  0.141791707287395        1.77486575199493      -0.712373217607831     
 -0.616350441355293       0.127450624914583      -0.410598548525055     
 -6.727579750719501E-002  0.219380339432498      -2.637424781752219E-002
 -0.409143393398710      -0.520423698857743       -1.38704667986585     
  0.993869751380015       0.980770402357626      -0.438133695187612     
   1.62776720485670       0.786737063247099       -1.10769907245073     
 -0.542348109643032        2.00377340340803       0.137443951183320     
  0.499687237860898      -8.457494506837077E-002  -1.04945785116791     
  0.593269427945159       0.620492908620326      -0.589350434413516     
 -0.819192547033736       -1.82122832072972       0.558963646056680     
 -0.698254207541255       -1.81799604062957      -0.181985068548254     
 -0.347305843671500      -3.139009455701190E-002 -0.140616998437893     
  3.589591662023135E-002  0.237487867488706       0.557946180218765     
  0.111608761565174      -2.947965459897721E-002   1.40040233998140     
 -0.426285182139133       0.110903711766901       0.314420725572704     
  0.572195165174525      -0.609827737848020       0.927739267307479     
 -0.771488079962353       0.390359623803597       0.368677691451710     
  -1.42854201009138      -0.428114938093799        1.84276383120575     
 -0.160401961590519       0.321076525200882      -0.161516748973016     
  0.394549812763011       0.423042658978045       0.770718693470129     
 -0.823169955954577       -1.00073864492716      -0.214730759942988     
   1.79182645060495       0.192426053508227        1.88358120942631     
  0.767134945668826       0.499969134369464       0.932077014271735     
 -0.289629287816088      -0.501013892903782      -0.451744961998658     
 -2.919494754151036E-002 -0.471630448047575      -0.139942971463381     
 -0.459566775970547       0.478954558074420       0.681166444324211     
  0.287868110547117        1.43925607803441       0.272028917171680     
 -0.133651540811977       0.232132962140194      -0.487923208161137     
 -0.821625061154057       0.325055873291784      -0.245628240733491     
  0.432162602309113       -1.68810414485494       -1.72280801470270     
 -0.639327544272916       0.724908969975712      -0.845932031134231     
 -0.180918443273122       0.420790200117667       0.171640571003424     
 -0.377381569629088      -0.119784584784145      -0.684288733655234     
  0.226205262230228      -0.416680199187477        1.27472316601099     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4902431917981       -6.38630126556425       -9.80631582360322     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.7683237770850       -7.59360356062747       -12.0904875029804     
**************************************************
     Configuration num.    745
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.323334576588647E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09134146022340       0.123223714165536       0.131004602883162     
  4.982916924687858E-002   8.04592681784241       0.178594721096659     
 -4.206190668513905E-002 -4.581266087943102E-002   8.09605488444013     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.81453681735214        1.42149630249522        4.87630209988833     
   5.87960414153064        1.07445030141662        4.90403966213302     
   2.01342495582611        5.37700410489924        4.66902532918397     
   1.91109248657300        1.26017676867259        1.00364202530552     
   5.79023297004103        5.33291025921725        5.31287238963220     
   6.29856356262983        1.08678924945528       0.926905805949073     
   1.96476231560821        4.79704517945192       0.989199570388534     
   6.14811798549165        5.21539099967783        1.25015082831346     
   3.97661665591087        3.00179571737158        6.86523550442767     
   8.02987994538175        3.18108879424584        7.05850870268156     
   3.84443648922046        6.98347395638566        7.15555922448848     
   7.95470921393044        7.08280619271376        7.21649407502741     
   4.20601446961397        3.08971401706001        3.04278778483906     
   7.92025017291722        3.31066995330945        3.20860041517401     
   4.10198558827773        7.10439293633657        2.97121900054882     
  3.031505891430803E-002   7.14490533348966        2.91342917509035     
   4.38925275905657        3.53135760611573        5.04080247142703     
   3.49805629558338        1.08032940267010        6.67933117639624     
   2.05803266345638        3.22533485688199        6.34079775298395     
   7.71778791163047        2.71544227870379        5.05551123686197     
  0.244285410802528       0.962370831134430        7.14814139275159     
   5.77233631346177        2.75118056939077        7.14485190921791     
   3.79451662635523        6.81793415784076        4.83351904360914     
   4.52277069321207        5.08431791230856        7.10393941462253     
   2.09058760256416        6.50990321845213        7.45078434804431     
  0.117519722699701        7.22035666200342        4.88075400200513     
   7.81698668911952        5.11742217939801        7.07953007295936     
   5.56695969015698        7.40142853225956        6.43642048798629     
   3.34410136138859        2.95578457006467       0.738332757545867     
   3.76941987593080        1.28627866953782        3.32593171538015     
   1.81536875321645        3.41558062744285        3.20085778143151     
  0.346290561288188        3.08794170400869       0.641409882563562     
  0.267710650471525       0.899201273592005        2.55280013270904     
   6.11079530961122        2.83047711615422        2.57449107529967     
   4.67567397858612        7.18648644913900        1.09439875323186     
   4.41984553271713        5.11459409477234        3.06896608454011     
   2.17866600871121        6.65219087941293        2.74208338234698     
   7.74732289597199        6.95077593933665        1.04399935125529     
   7.80027587566939        5.31869541809650        3.23198850022588     
   5.94752220016832        7.75739073394192        3.07284275170956     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.777087570066     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.115364336099083      -0.875423941127133       0.603404730018580     
 -0.121086042640792       0.607975471422478      -8.349134753909196E-002
 -0.487063011068987      -0.839195834749662        1.54556565665086     
  0.623981795708436       -1.58264708889468       -1.41293570227217     
   1.63406829365932      -3.422823758822560E-002  -1.45347899650014     
 -0.531545799761941      -0.261427541336490      -0.277548190143479     
 -6.039386900130066E-002   1.75315445251686      -0.583836751811314     
 -0.528832027407965       7.062479054900460E-002 -0.518904875790874     
  -1.41891301827888       0.518871516603686       0.172925273710013     
 -0.193572496602493      -0.972812592260976       -1.64633551016771     
  0.787875690441973       0.981180050312621      -0.340569826720694     
   1.51870172905770       0.561345547677383       -1.33045940046406     
 -0.987189736054067        1.38592818871055       0.193792214875698     
  0.497364271329775      -0.194830277999575      -0.789718009536562     
  6.779060295521326E-002  0.855921101056795      -0.463790933242664     
 -0.685529981204805       -1.78053682824114       0.572308810611872     
 -0.578862633440898       -1.80456358757570      -0.350642631683669     
  7.530229058399815E-002  5.490483566190658E-002 -7.082267753659777E-002
 -4.873643702764874E-002  0.880137900190557       0.259159516981838     
 -6.333044688683349E-002  0.191298385072376        1.54177692952578     
 -0.596424085404874       5.526376098804713E-002  0.248845228479383     
   1.12420730176351      -0.751194724696003        1.01882806282912     
 -0.568247943618727       0.400376806343467       0.624914470750887     
  -1.16763993527585      -0.609687645914099        1.85325181801584     
 -0.488852297845500       0.161291812225702      -4.856155129271606E-002
  0.344003093132906       0.240790141469079        1.01480683403060     
 -0.792301717828150      -0.399029353256270      -0.332760822341645     
   2.08078301900889      -4.485474799043900E-002   1.66863435796458     
   1.44015155889433       0.532496418497229       0.330431696803468     
 -0.404050853938417       0.224359735104920      -0.340159687970462     
  0.565758572696327      -0.302973251352748      -0.263364777550103     
 -0.374540208805245       0.386224906704160        1.20523685624669     
 -6.547651697155038E-002   1.64524283272674       3.383974646745216E-002
 -0.333856530240809       0.264724276178652      -0.423303285311835     
 -0.849735080580388       0.202794456689755      -0.868613451447585     
  0.583167004337513       -2.05838267398700       -1.43484142655488     
 -0.659955262218545       0.531994349918816       -1.07001276476675     
 -0.173102992602968       0.457033535593198       0.472242383627833     
 -0.396235290872924      -9.221354670430759E-002 -0.428747859601759     
   1.11860808897080      -0.380877357680461        1.18943122609091     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.63346734578671       -7.96630589203577       -4.69684267301050     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.7736878123623       -7.03968080244759       -8.01793290930477     
**************************************************
     Configuration num.    746
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.323334576588647E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91526353230563      -4.520227304750120E-002  8.436145086785037E-003
  5.135898104422713E-002   8.10314257051979      -4.795415662941941E-002
 -4.172880158930473E-002 -4.544985205813283E-002   8.03193898124195     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.85346547531974        1.37319237825595        4.89653149998793     
   5.45594490662856        1.12411522656646        4.68570023243230     
   1.87133083162912        5.35311355581120        4.65702926706952     
   2.06027836361578        1.06756427162031       0.592098324126857     
   5.71267072652468        5.21297696158613        4.59465790468383     
   6.14514833863369       0.919453974964664       0.573012483625480     
   2.14146460737846        5.29792468241531       0.577624671618399     
   6.11552133803441        4.94427897445200       0.516506870384960     
   3.82359601498535        3.33877994345826        6.76797246568130     
   7.84264203969030        3.16272900026742        6.71705512993804     
   3.94303163705940        7.35515971528889        6.69883587793520     
   7.82879425341323        7.11535609533102        6.69823143536191     
   3.89683521135764        3.11920457287102        2.82322924826436     
   7.81487622770103        3.12269526644160        2.89656874924301     
   3.85241876327965        7.22859229319437        2.75161099807024     
  8.018095548131828E-002   7.23992770590204        2.66730063685156     
   4.00598615619714        3.73390729174396        4.69668015340541     
   3.60846966956812        1.36945381179403        6.51599494096003     
   1.97810738812384        3.57288952600891        6.32477109254361     
   7.56426814326138        2.45124228481423        4.65130438894250     
  0.136727973706857        1.09625652130058        7.11305547871709     
   5.83434126569622        2.98007806342735        7.15087066956864     
   3.73112735069519        6.88701545068119        4.79267194296386     
   4.37599819237629        5.18177059226192        7.04928851400813     
   1.90769470461233        6.84846247765688        6.98234388308184     
  0.484330621140372        7.45084028062494        4.60152019914037     
   7.75293139168761        5.21493316905348        6.64205400806775     
   5.90193791180169        7.46743228856990        6.30249735646247     
   3.37062543384933        3.17311549035221       0.854974638252730     
   3.56330063052441        1.07526542909214        3.16026561252642     
   1.93797953654654        3.14212773204559        3.05376978040943     
  0.281531449609286        3.66926392844368        1.09187490185304     
  0.161730538628000        1.15461455388414        1.92975700312276     
   5.63833768374687        2.84601727150739        2.19877441118669     
   4.10051963233752        7.74793603762081       0.699524191300598     
   4.19163024617180        5.39106494728635        2.45559720267755     
   1.92679479016305        6.77820769140786        2.24421046880998     
   7.37725036578723        6.83732980043040       0.860260261330061     
   7.80251375812394        4.86685716492062        3.71960805945463     
   6.17095040558322        7.50864309720061        3.27875885358630     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.977730842242     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.33843808176510      -0.222165532051302       -1.22482018830953     
   1.86090961327156       1.194703005755079E-002  0.187119903873014     
  0.338222834923796      -0.253941032423878       0.418620553526813     
 -0.114590550481209        1.09897733546456        1.44079383041289     
  0.433781153813484        1.82070722579844       0.767938571446974     
 -0.210778720668562        1.01639007423741       0.963065693295032     
 -0.241323578535632       -2.01647878210380       0.503203146511875     
 -0.561398350879859      -0.335864099631733        1.86264437156677     
   1.40690409824253      -0.600648267953517       0.588309271541233     
  0.138097023706247      -0.244273366516279      -0.117881699828807     
 -0.311189510454452       -1.45133431763359       0.512459192914753     
  0.871360226527197       0.597406128189748      -0.532639849400748     
  -2.23899921758388       0.664259681334417       -2.37796581640880     
   1.20468953085733       -1.19635356721829       -1.77340189775588     
  0.865881922296894       0.176935694820635      -0.556023398896505     
 -0.841984995444060       0.708262056486002       0.916167387155991     
  0.709011244466613       -1.42989543249282       0.101396107295991     
  8.332073028281140E-003  4.492367719694786E-002 -0.290706709050510     
 -0.900516768060555      -0.493912264960016       0.660985847264921     
 -0.566333265370470      -0.326007086697171       0.222332943578148     
  0.419010727669690      -0.419281279753919      -0.526868891332491     
 -0.123098042538609      -0.663032151911301      -0.790754843574708     
  0.199552635595095       0.818224885224014      -0.514049637748019     
  -1.26894741478072      -0.149414520762858      -0.465820082319357     
  0.357930922872559        1.44969054493656      -0.442474740665221     
  0.817741670564028       0.335319997857403      -0.183969617089332     
 -0.823287010200267      -0.394855108594503      -0.413215818167697     
  0.305425853223038       0.191729474121475       0.599916354751545     
  0.261776385807273      -0.424173830247387      -0.924205279553815     
  0.174411185142890       -1.10194614603582       0.302455413817141     
  1.608096319345423E-002  0.348679630319575        1.47908041202632     
 -0.639176829336205       0.924216226104161       -1.00732036521720     
 -0.228020682890540       4.351026845880449E-002   1.45066783714472     
   1.64517196080161       0.222353534544228        1.25635502281937     
  0.197929014523192      -0.300784020667007      -0.363277057393472     
  0.438666395669818       0.243973728357616       1.932494735401346E-003
 -0.476916980347931       0.974830266844293       0.890709006955923     
  0.520110591520918       0.345393569721088      -0.291210366822425     
  -1.07549408739038       0.273994223328365       -1.70883830161085     
  -1.20664625072086      -0.330172115599269      -0.619484407036707     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.2654278035577        1.35512371209407        6.77522210936724     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.51877618407829        1.90105382632012        4.72417563030125     
**************************************************
     Configuration num.    747
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.276526637866665E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91177676983603      -6.190820761956672E-002  2.032172409683446E-003
  5.133744201803575E-002   8.09571788977207      -5.285622744469451E-002
 -4.170562670158795E-002 -4.542461061384703E-002   8.02747829036576     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.85262971260845        1.37738759883557        4.89286178948863     
   5.45560316979720        1.12933182399150        4.67404055394558     
   1.86114933955210        5.32930022175637        4.67104553180608     
   2.06461919365007        1.03899534803867       0.586442968802708     
   5.72128623323043        5.19261519140326        4.55254582397745     
   6.12985950276118       0.914104934516318       0.573084922130284     
   2.14402755878658        5.30064877581847       0.564019621262045     
   6.11550878687584        4.90395571254658       0.505928667408586     
   3.84473921785634        3.34486424821993        6.72061004118825     
   7.87629529864457        3.14800047590084        6.68770598953942     
   3.93238244905155        7.35897483163591        6.66679589689451     
   7.82911823330999        7.09637064954451        6.68753998159156     
   3.91974705093304        3.11915515633659        2.81089865367592     
   7.80656965041536        3.09843045714708        2.88277840528620     
   3.84849819121083        7.20881959190998        2.74332413444567     
  6.914179355178136E-002   7.24438315330636        2.64354932805637     
   4.03818805888521        3.76851437568062        4.68853914229672     
   3.55494044324283        1.37801296935161        6.52651007712432     
   1.95529112558727        3.61201516117270        6.30841888456854     
   7.56721205388950        2.42521664410428        4.66496129454556     
  0.121265418505525        1.08076869225465        7.13096559684185     
   5.86277902881907        2.92617406529149        7.11551417234113     
   3.72615502837192        6.86948284296582        4.80577581564668     
   4.30149714502851        5.19564956293887        7.01592642090182     
   1.95563089351492        6.91116202935388        6.96430952032567     
  0.408567644416995        7.36953978849490        4.60192376394746     
   7.74099809374762        5.21416385875060        6.60462090437106     
   5.89697597016382        7.39728529492566        6.28532475949899     
   3.33221303688164        3.20725696934413       0.762612875273398     
   3.62964301842416        1.06010290361812        3.17381450265764     
   1.89370754365428        3.15050854037722        3.08938335131286     
  0.256090102342904        3.74214750674382        1.07303224015991     
  0.175499659006459        1.14090372042892        1.93713315773093     
   5.60525395289859        2.84095823428713        2.23669180865839     
   4.06363413619955        7.68450292784036       0.639898135670528     
   4.24826604995240        5.37481208247068        2.44333276638426     
   1.90697900763933        6.80465480263665        2.26161267753326     
   7.38635614995139        6.86319725705981       0.877015434098780     
   7.77083547954399        4.85690568943190        3.71831008383131     
   6.13380112210529        7.53933136115901        3.27869986926223     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.937295784461     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.46435168844172      -0.437354667114608       -1.36289131490775     
   1.99569619543874      -0.147618234241820       0.555872773780800     
  0.244427381750767       0.118830667744138       0.129215722813207     
 -0.169151696627888        1.16496302849768        1.32045109130681     
  0.602392278156261        2.45989659567577        1.09303877956483     
 -0.130334773107132       0.769709726860588       0.890356412609054     
 -0.144383206629971       -1.62072758165239       0.391443762293408     
 -0.724761344528914       0.118941347322962        1.38433211721978     
  0.731296166128782      -0.364698027420970       0.902848538198881     
 -0.209480512450338      -0.194540989068371      -3.176664779492402E-002
 -8.278104181846678E-002  -1.67041019056424       0.515959493123129     
  0.747792640667934       0.635886142035539      -0.648901051484261     
  -3.49081171607201       0.743540401861706       -2.10179641669962     
   1.19830826225456      -0.882960067319589       -1.45143831043558     
   1.07246716783140       0.127081667033345      -0.432531635889970     
  -1.01912311126361       0.719456388835660        1.73974458717639     
  0.124419837419608       -2.01062025221366       0.127184668951119     
  0.278446381948388       0.148714006692759      -0.457821804888133     
 -0.544815716101993      -0.847171055452086       0.623227452263302     
 -0.467268250587516      -0.262956074981052      -0.149914328893880     
  0.464203115200157      -0.536985033891914      -0.613246832668960     
 -0.316061444498113      -0.281206544204838      -0.540768177058437     
  5.477518888443317E-002  0.892254826566137      -0.716503318641042     
 -0.583172104420680      -0.712612588144806      -7.736182849119208E-002
 -0.221675267789152        1.06419203764208      -0.288625055497142     
   1.13397482080186       0.791795002465731      -5.349933175539059E-002
 -0.647521358826089      -0.200820583178326      -9.681715024828863E-002
  0.105601492567909       0.558953962053645       0.707753074641537     
  0.503215774771739      -0.613853737965176      -0.325731055491316     
 -0.420007604984600      -0.759058295573551       7.697998165790253E-002
  0.929686583893654       0.183314105816554        1.20414956329600     
 -0.679200619352466       0.482741161692639      -0.626573462216878     
 -0.390597323527206       0.429046165417336        1.38971168086282     
   2.41785856943953       4.094058287831290E-002  0.652816249446429     
  0.488340530487911      -2.907086278181804E-002 -0.161678096626281     
  0.152374918580351       0.340560391189267      -0.122283051401081     
  5.666896126818224E-002  0.642545360336235       0.604508844424940     
  0.114505430976993      -0.249981689681244       -1.01973883837633     
 -0.708137469426279      -8.002213800982508E-002  -1.98199333284917     
 -0.999338608997758      -0.535801434876773       -1.04598927554068     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.4311210033245        1.98662788122545        9.75582059557206     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.73413059492568        2.03986396720960        4.80723591311771     
**************************************************
     Configuration num.    748
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.276526637866665E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03123273548199       1.365182706716655E-002 -1.272063167099830E-002
  4.985748112682768E-002   8.11530339048337       0.257919481900251     
 -4.192579401219723E-002 -4.566441073530976E-002   8.06985598472022     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.80628173496767        1.51572526747489        3.84657433751899     
   5.82030157621805        1.67668157359906        4.21842092215011     
   1.51726523779798        5.69069164832621        3.81535475060447     
   1.74091028072195        1.61450140190755        7.78713582338769     
   5.50654497806384        5.99762010020131        4.40688957558859     
   5.51603118775792        1.65169756604180        8.04818276351239     
   1.76834805548245        5.51726952920551        8.06684810600711     
   5.78414741498684        5.86903162976178       0.230490373322959     
   3.65032545364318        3.74553587629637        6.01499324279596     
   7.75429806196320        3.69528822128247        6.11871901946639     
   3.58898276332337        7.81335451683063        6.15638739937773     
   7.82038305225971        7.66194994833761        6.13057870091427     
   3.73480899957673        3.78834014679692        2.24228850904654     
   7.58447268089305        3.67204306837966        1.94901860754008     
   3.45571484141474        7.72094420834886        2.05909402822904     
   7.62129903663333        7.86259191390258        2.02822009163183     
   3.87126652207761        4.35011299744561        4.11098399666241     
   3.28281875612103        1.64334015981273        5.76171313403177     
   1.79332978030135        3.99051691564970        5.59988478430406     
   7.33273978798414        3.74055706059226        4.09932749746902     
  0.121538963332282        1.59282539199412        5.80323732145866     
   5.51821755094499        3.38479995422885        6.40139501292535     
   3.19388423007994        7.39488294503561        3.93659206521862     
   4.18879145195231        6.07192586156104        6.49726365398736     
   1.74468319823449        7.46149125911478        6.71765615105325     
  0.167398113696114        7.63620369333421        4.07821297921602     
   7.46563986012097        5.79457740465498        6.28604911091881     
   5.35264549174029        8.02121707273841        5.86809028437256     
   3.18879317625952        3.68148294868279        7.87931583210379     
   3.85895017337573        1.88501565589831        2.70927912239308     
   1.71915746973517        3.58548096230227        2.40574221390513     
  5.187709230611713E-002   3.48692279498873        8.03035946706210     
   7.43012533662111        1.73182798228163        2.47363642549321     
   5.53849192970252        3.97628885488695        1.51773439803995     
   4.05845083582868       4.094327449375371E-002  2.404927113028754E-002
   3.63042096088751        5.63065589490230        1.60669993319113     
   1.45911228198170       8.344881047780417E-002   1.47587028102996     
   7.18069593363025       6.746970701046838E-002  0.111772531121319     
   7.79803929460927        5.92553227171991        1.83500282301419     
   5.68703074836541        7.78815937234596        2.44054938035117     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.851752815877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.49242242661568       0.971513241048038      -0.117869399326099     
 -9.548881201517358E-002   1.33422372497542       -1.10222554866263     
  2.443135824262758E-002  -1.48210852399827       0.658249312332088     
 -0.694255641233957       0.513568331719693      -0.619324157071054     
  0.325318850042916      -0.550763798634233      -0.487092557292124     
  0.153050878344636        1.32079732474595       0.774607346134766     
 -7.054525122866018E-002 -0.547537521195258      -0.247960956123800     
 -0.810932175580567       0.320779351818093      -0.149158915604464     
 -0.380543427195330       0.537947326661432      -0.437320675703769     
 -0.345589639529401      -0.174387504047346       -1.59588340382827     
  -1.09132851394430      -0.212571262530164       0.962365681704699     
  0.500280733848128        1.42926629145730       0.183669729858253     
 -0.505375853800825      -0.492219242050211       -1.41150850128660     
  0.378491115829898      -5.274542207408053E-002   1.25807772341543     
   1.94481447642925       0.145139305536137       0.324223164361444     
  0.378119326336605       0.533000936250981        4.21238059991158     
  0.895560956577625       0.350869759232555        1.01945713407485     
 -0.139837464377181      -0.847712949419205       0.127643332337128     
  -1.09802466802337       0.740910340386093       0.503153844232141     
 -0.343403270829035        1.10452682543988        1.25172601941169     
 -0.695694091378821      -0.322464494845810       0.487500408266109     
   1.00866843227113      -0.266370964184389      -0.352134894354818     
  8.554097612413801E-002  3.028437912003536E-002  0.390091446823170     
 -0.838693584904165       -1.73065702804328      -0.228978319498156     
  7.915419008918521E-002  0.128150704612051      -0.125685517644667     
 -0.886565407248062      -0.313853297286104       2.294709501857952E-003
 -0.538509983546089      -0.631768154452619       0.185832405079770     
   3.50784269660937       0.914341937054806      -0.686060819725807     
 -0.132116687426062       -1.43232730122076       0.339186339251369     
  0.461054019987412       0.338740586406967      -0.860967022963681     
  0.212345102300484       0.393991803914724      -0.219232676056853     
  9.095600568870588E-002  4.476768072242025E-002 -0.718419821267834     
  0.103743234463803      -0.259307075676143       -1.47364769930941     
  0.855274156332720       -1.12589325012217       0.279337695407632     
  -1.33986402253558       0.169007425127821       0.166390943204501     
 -0.980364868932676        1.18524772581572       0.464899412866094     
  0.982139805521963      -0.339914633501164       9.813893572326148E-002
 -8.090697782752462E-002  2.017574384642261E-002  -3.42382717055834     
  0.468119680506559      -0.890932729690173      -0.209375464526644     
  0.102073038002098      -0.846378703958048       0.763822227270917     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8782491916233       -31.8989542248674       -13.4075716336474     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.214782445765036       -10.2653902734388        1.72590405533921     
**************************************************
     Configuration num.    749
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.276526637866665E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10051436669010       0.211449372878072      -2.117326160383376E-002
  5.133899808244313E-002   8.11708310261258      -2.703912853831467E-002
 -4.090005361517175E-002 -4.454720277636130E-002   7.87242198326121     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.762173428480938        1.65320535254390        2.57096280505878     
   4.91527293010545        1.99982714751283        2.85211167080894     
  0.663088878021975        5.91571531321370        2.94136466659873     
  0.771481341908200        1.82648873939517        6.65278017609402     
   4.76847248364605        5.94407303354271        2.72722335750903     
   4.68953594084286        1.80828169188226        6.75872438523978     
  0.654843479033498        5.95771779301218        6.60102727683079     
   5.06655417776925        5.85616651473300        6.60922841010921     
   2.71341626088412        3.87841922438925        4.81321358997201     
   6.86661362358304        3.97600801812668        4.60809311152842     
   2.75928165602502        7.74034660593570        4.64470029676913     
   6.83283447509423        8.08678667675978        4.65231058745697     
   2.80201891301356        3.99628994498336       0.692464462724723     
   6.84221101532348        3.92267941240237       0.709930473965875     
   2.72564107702416        7.72186697214408       0.741563350925778     
   6.78656403841510        8.04628596312925       0.575121241008538     
   3.07133834974667        4.39467071688511        2.67703081164741     
   2.15546616179572        1.84692718816395        4.50002385954990     
  0.693828305476906        4.35860515408233        4.62156828224496     
   6.45031766523060        3.57341056684552        2.74076948807066     
   6.96352299561294        2.10739545374193        4.95917688624033     
   4.61205319923015        3.25395041522886        4.77635538893233     
   2.63393122645212        7.60458840185462        2.71294407703895     
   3.07147689885835        5.81165128503290        5.14654956776781     
  0.801141429470206        7.66451638799138        4.64049424035729     
   7.11449250997107        8.22659706496255        2.76379752092752     
   6.46829888074024        6.00670927959490        4.28880009457327     
   4.53654949173171       0.362238636273176        4.59666794862929     
   2.49622966027026        3.64226808835968        6.69216982207560     
   3.26851776671583        2.23913805597592       0.943099831520585     
  0.597698345637915        3.31683234405167        1.03806323794353     
   6.74308113316756        4.25557414973385        6.49257082568164     
   6.44136681872261        1.91121479794283       0.528830086188753     
   5.08184235591512        4.65686628392391       0.524574643778140     
   2.56581581249770       0.214334699311067        6.60413918348028     
   2.17442698230995        5.85242495920607       0.702866618061558     
  0.928205140971562       0.355988441972740       0.270453399304791     
   6.49567980974893        8.06335214054866        6.60020225601204     
   7.46031583454262        6.17282713900781       0.807388166642372     
   4.78366035144579        7.72099905695703       0.754905268343242     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.406564995799     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.328444851884711E-002 -0.386864615840509       0.810718492413487     
  -1.71779424857518       -1.51280432187975      -0.727510801695843     
  0.753858753886122       0.252392834338954       -2.31898973012403     
 -0.127360736905824        1.07394591423995       -1.60110905465277     
 -0.671759260659152       0.387100369885675       -1.15474644776155     
 -0.709700733439903      -0.452765666892406      -0.674390281362518     
   1.03907223874739      -0.218481804023104        1.12510039159868     
  -1.11339785415041        1.39756680338022      -0.554026616012015     
  0.224255794407395      -0.829826861415453       -1.98764981592527     
  -1.19593437509703      -0.777361847742708       0.142126543853985     
  0.255839760733456        2.73577569040583        1.02973532420490     
 -0.546826567223923       0.959810617057975      -9.779237799243158E-002
 -0.480714004573079        1.01580123130302        1.57661868399581     
  0.399611263933507       0.666161545803904       0.372728876867730     
   1.18226401625361        1.72191264524124       -1.36764410202566     
  0.568553617469585       0.577118649880459        1.95878932051723     
 -0.339823177707975      -0.586458990351867       0.597456546657047     
 -6.792013550771421E-002   1.53125920400316      -0.516556814094427     
   1.21129678330527      -0.222495602305967       0.367544971538666     
   1.48236243519853        1.69685030000870      -0.172442605030961     
  0.663682497789016      -0.295411555038516      -0.295375997386128     
 -0.987759644624027        1.67029233077867       0.960283523263233     
 -0.171326573137212      -0.113280151058332      -0.356638894640830     
  0.373943597253147      -0.379357807631656      -0.118318192180713     
 -0.775367992298117       -1.13430326721657        1.07409303547583     
 -0.323035569527603       0.372536127222916       -1.71675355814203     
  0.208304281435699      -0.846460782436082       0.858787130865271     
   1.04318786069713       -1.09992965116362      -8.774020683513438E-002
 -0.124791420519011      -4.959732920092483E-002  0.413964000524478     
  0.479094580412756       -1.34034800614466       0.358885898910183     
 -0.554677759023170       0.377613674766711      -0.612415957427167     
   1.19263658443506       0.451236215339016       0.563583342787577     
  1.461710854745206E-003 -0.499841061825354       0.282984376026865     
 -0.471352475149954      -0.874082173725594        1.10993981696363     
   1.83135388407251       -1.13007512386421      -0.130204879314511     
 -0.163032231949617      -0.867125693072585       -1.34886303669371     
  -2.08013446416476       -1.61509835369985        3.19473450838976     
  0.528242280231492       -1.46992940164218      -0.722877649770318     
 -0.903398639404952       0.519189560073497      -0.507495863290295     
  3.032040836288014E-002 -0.712012171239689       0.260729701025243     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.9834353576944       -3.66827197097192        3.77113620565173     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.75335626368897       -8.80017525105335        1.95073176129284     
**************************************************
     Configuration num.    750
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.276526637866665E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13661355840401       6.710586928975566E-002  7.631952947615261E-002
  5.037077838122387E-002   7.96644685879466      -2.353825470340117E-002
 -4.234596247411986E-002 -4.612204656124867E-002   8.15072980164345     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.915162060168610E-002   2.74094875029971        2.07833541794186     
   3.77471026437873        2.54768379646902        1.72010941823889     
  7.615655741447186E-002   6.59986780492226        1.98688326506460     
  4.010111219362587E-002   2.34550414466396        6.11366483703065     
   4.27925154367242        6.51029488449822        1.99831241206978     
   3.85399805741172        2.99191863741045        5.79062649710732     
   8.14147907819847        6.65668275105679        6.25812915023804     
   4.19823426522837        6.82616855397495        6.04272213375581     
   2.08257504254399        4.67765382414279        3.88082307669167     
   6.13360393323181        4.76539988818486        4.14439709149748     
   2.01398505895123       0.550212561792928        4.05065571504672     
   6.04201253877716       0.712643281983771        4.16333106334539     
   2.02677974482781        4.64514232193607        7.90244791865738     
   5.89022997380496        4.57435725086242        7.96093706665238     
   2.07011091539001       0.547321966856832        7.91666865409874     
   6.17437139712345       0.893789797525117       0.210609685536037     
   2.41577562834277        5.24861092967389        1.61653180548422     
   2.11967532422211        2.73226881089708        3.44984044068431     
  0.244419207576578        4.27762389533469        3.77925688210992     
   6.00772614610722        4.54922870571901        2.28854802480911     
   6.21327265784252        2.60692926247221        4.76821777091352     
   4.08048690591624        4.85231499270478        3.96808639920989     
   2.48849133415495       0.170064027043287        1.93815474039959     
   1.71290359118059        6.54640022662013        4.24926184907388     
  5.505594923710253E-002  0.934357082875451        3.82913880315646     
   5.68408931065519        1.49277142905406        2.30571516081133     
   6.32880499160465        6.72655915151546        3.60092141248810     
   4.00557357453778       0.693665827844853        4.39927737055276     
   1.96680219045136        4.09715274237072        6.00765670491904     
   1.88964967241377        2.71855257541324       0.162780354019716     
  0.125586231964761        5.31866560383647       4.856264493421801E-002
   6.01626125509782        5.43313989738814        5.96218879845752     
   6.67473490805554        2.62487647578372        7.95591848597370     
   4.08714615066135        4.45430938270595        7.78766728100593     
   1.87067760126468       0.801638834069677        6.10892251591295     
   2.11426417180272        6.57729733200024        7.33302988012720     
  6.740186706588602E-003  0.436386100588763       0.142111016091101     
   6.33715390637041       0.367269257880025        6.04117165619892     
   6.03552754038673        7.04196914950544       0.474220399914221     
   4.05515035300725       0.852854828760208        8.04381439151453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.012445264634     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.51415679862987      -0.691467531537408      -4.383396144607608E-003
  0.617149215896605       0.402473679112629       0.719000411870399     
  0.281217204114003       0.394421134305064      -0.175572230286736     
 -0.807012910477671       0.443721566056232      -0.921836425539380     
  0.395399900960591       0.785570501846507       0.379149158348928     
   1.46526763503575       -2.06027484149944      -0.348451204063042     
 -0.203253672166369       0.339333595336511      -0.260029738950482     
 -0.179232837510835        1.05419275238703      -0.162280082660381     
 -6.981773668920807E-002  0.118445934167797      -0.114139227009364     
  0.350511162154864      -0.398168833943280       -1.22499080720129     
  0.233235980017810       0.706327206614899       -1.06209038848820     
  0.696743024717283        1.35770701520679      -0.538011924913092     
  8.122389761511464E-002  0.951723306037978        1.10001737652110     
   3.89529881962481       0.609754373017634        1.02656031400129     
  9.429128019108422E-003 -0.567770707949093        2.72086539420020     
 -0.130430360331307      -0.525594560663476      -0.435386481776088     
  -1.14324233891019       -1.44327150763714       4.860778776344541E-002
   1.30159187698912      -0.238661083314259       0.124109423412385     
  -1.36613929287407        1.24523652740639       0.105742767389271     
  0.612554459334219      -0.704589333996618       -1.47969957674238     
 -0.775794444123510        1.53492279849620       0.173494868519180     
  -1.24306614097618      -0.104368726700655        1.28035692897929     
 -0.967110336117430        1.01805658480005      -0.547159389362294     
  5.545783996840259E-002 -0.340145060460035       0.198013752892587     
  0.718975779098903      -0.426750266134827      -0.386187853272284     
   1.23524699756006       -1.25702413629862      -0.371378867101603     
 -0.149393215497135       0.841940167607387       0.271319103347223     
 -0.711403526937464      -0.720173886162162       0.366535735751115     
  -1.06350669765042       0.576256468755048       0.305392339126075     
 -0.392454028146678       -1.05068354168516       0.381548090967062     
 -0.522271761804382       -1.62950534210607      -0.552705589991555     
  0.629882818633747       -1.35852363579569       0.728045320290743     
 -0.643551349453601        1.00728694184892       0.255648606828663     
  -2.28787858561510      -0.386357626049880      -0.300751504927836     
 -0.323604817737250       0.983328759625828      -0.910271432573477     
   1.31252455327703        1.12315354257504       0.311128894137850     
   1.45829716840422      -2.284638963168513E-002 -0.136593689066861     
  5.975937661478219E-002 -0.571976917692110       0.333174634029038     
 -0.383756778546995       -1.25453142868752       0.110524235789286     
 -0.494332878042132       0.199198576531775       -1.11265690603062     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.4094672373287       -26.9048997732504       -43.8366534043581     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.3552404159600        1.22687421244487       -5.47466616098530     
**************************************************
     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
--------------------------------------------------
  7.276526637866665E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13721804639385       5.963287934144722E-002  6.815476469699852E-002
  5.042097387927610E-002   7.96118289780711      -3.970181500017751E-002
 -4.234212773791984E-002 -4.611786987305388E-002   8.14999169352612     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.116451684640667        2.72870413361518        2.07591465743817     
   3.77398057514792        2.52772410516486        1.70595584557827     
  6.860907998799858E-002   6.60239365451534        1.97193187862300     
  4.014272465213437E-002   2.33300748556960        6.12454794313193     
   4.30296893469112        6.49903221527549        1.96699757950143     
   3.86634731928793        2.97154486809404        5.78006212435139     
   8.11930241912608        6.67889742310603        6.22203497059716     
   4.20432042731752        6.82763986700123        6.02011936084474     
   2.07939405948004        4.70596003275972        3.86243564307804     
   6.13190980694374        4.73958557207718        4.13767685433421     
   2.01223720191604       0.552940731965845        4.03962743782654     
   6.06847434844580       0.708805094730904        4.12619500399560     
   2.03509734631921        4.61473034418506        7.88291521822728     
   5.89489211398457        4.54053353262914        7.97368737638925     
   2.04509234762067       0.560912873697778        7.93885726990587     
   6.18577229308848       0.895063163987874       0.177206114634044     
   2.46230147717104        5.21754086994344        1.56114713992129     
   2.12528788711796        2.71631233422636        3.46147700297588     
  0.226281937559717        4.35243006329755        3.76136462283026     
   6.01464258729380        4.56478972287514        2.25055188569049     
   6.17313215847182        2.63912165931291        4.76476733727775     
   4.07341646998008        4.87453023556313        3.88803042877719     
   2.47980723991182       0.124665435562548        1.96002072517788     
   1.72802674507355        6.54402786286356        4.22928628457659     
  7.895237860402489E-002  0.946813813648262        3.84419855829698     
   5.67793635666635        1.44113772617829        2.30283750575704     
   6.32468789819089        6.77249325806229        3.59804925690211     
   4.02396706925784       0.666486912605949        4.34662269569713     
   1.96655661823750        4.12759289087648        6.00622244547836     
   1.86834132356646        2.72964285189611       0.219602361345474     
  0.107370580845127        5.38322946995170       3.712455849408020E-002
   6.04814788832277        5.40833556172001        5.95597299560186     
   6.68219546828985        2.58502436147658        7.96288271555760     
   4.07602115324878        4.52264341768108        7.78843807461625     
   1.84968365978174       0.805779092918757        6.13277904936925     
   2.12370006817292        6.50893769002021        7.36098836401352     
   8.05016209585044       0.498316612746483       0.185903123527245     
   6.31820665664680       0.344609000662551        6.05711376035248     
   5.94222965957003        7.05686430230857       0.440816629266861     
   4.08151155520338       0.851397370917783        8.00606360108927     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.807538036293     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.54935771167098      -0.395756529923485       6.951467154651045E-002
  0.846491702105375       0.213499957560171       0.769801940606411     
  0.284856306215781       0.368929183207588      -0.229235999907425     
 -0.802434704266979       0.593863855990901      -0.816003991368534     
  0.145166340896712       0.944773886214106       0.357589990341832     
   1.15911631142576       -1.88766747681158      -0.389271610826819     
  0.288052480809178       5.489814933134520E-002  3.797152557596127E-002
 -0.285638980450271       0.950321517664822       0.348373995071828     
  5.960331934135123E-002 -0.238064595059246      -0.135446040185989     
  0.299173456636528      -0.165159980058997       -1.42211929812026     
  0.623183779717054       0.487029779637928      -0.918297249935973     
  0.238627235490329        1.43137132268573      -2.792238258717253E-002
 -1.974237776744211E-002   2.03187491542972        1.33385279036825     
   3.52632986750179       0.716321719508223       0.897865642356945     
  0.355400802083831      -0.851619695791967        2.94543216464163     
  -1.16623093686561       -1.25867139342405      -0.331774105082204     
  -1.53687014467448       -1.57244012537026       0.313946926219616     
   1.09517601537892      -3.129944386812954E-003  0.157798699087854     
  -1.16951498371452       0.797699375904490      -0.133224507236591     
  0.759202409240455      -0.775150445746525       -1.26338968613871     
 -0.589911158180195        1.02740978113517       0.118812976897818     
  -1.02844797347808      -0.327428277909658        1.68386779102512     
  -1.24565313136025        1.44339990461799      -0.696138427324645     
 -1.096576260728513E-002  5.146858442095146E-002  0.273987001165970     
 -4.119049030798154E-002 -0.326537981485632      -0.310190397850870     
   1.25376069822500      -0.862714899843751      -0.205348375250917     
 -2.464540398445727E-002  0.467520016928089       0.190683301931295     
 -0.528209896920059      -0.485228904521899       0.591127420701216     
 -0.817950850239899      -7.684759132600079E-002  0.155405134467275     
 -0.635315296942245       0.472461001573382      -8.524159824464760E-003
 -0.409278054535865       -2.09654878624227      -0.527666847268472     
  0.302787663520326       -1.38382264759506       0.655582892189998     
 -0.483013225882788        2.15251683068950       1.924191190986026E-002
  -1.79801021430796      -0.795340773388803      -0.570656071369592     
 -0.144105710075291       0.637290183688020       -1.50610620922482     
   1.11170577165153      -0.273847387233221      -0.380338210570215     
   1.73681737939505      -9.105573859927593E-002  0.217550689406305     
  7.698002788771308E-002 -0.183074770748303      -0.358231301924316     
  9.397582004925738E-002  -1.74997254132823      -4.948994783855082E-002
  4.159160942253907E-002  0.940711948932125      -0.851697287224007     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9478749757410       -14.7394036411889       -42.0643395363139     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.8129968272245        2.71631985067986       -10.9265215553299     
**************************************************
     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
--------------------------------------------------
  7.290414255727988E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17370166226830      -0.243825908382933       7.952094804279117E-002
  5.096976107019691E-002   8.21615954724690       0.165642669533335     
 -4.052233001201671E-002 -4.413579671803859E-002   7.79971793214447     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.191635660549410        2.64662518313058        1.94964075759966     
   4.22499725329941        2.91837185631343        1.85970152147435     
   8.10732054021843        6.51584207483219        2.17691478549243     
   8.01745044706214        2.32771129713519        5.78977174465160     
   4.01014291811000        7.14688056201216        1.79126538867580     
   4.26775518382203        2.53709276424818        5.75230336302341     
  0.200507153191840        6.45108474677576        5.95369534230767     
   3.98034896848382        6.53157523821346        5.81012702521493     
   1.93527863798148        4.63477208069829        3.79034719568244     
   6.29500220740333        4.73629631337245        3.99804212247785     
   2.12129705713343       0.678898905537168        3.89071774952621     
   6.30576112207253       0.526769555255437        3.93772808942051     
   2.09615326878754        4.75437101032573        7.82635620252003     
   5.95581365434255        4.83043582425837        7.85631985747292     
   1.94369479825688       0.525791616859879        7.62387270657221     
   5.94548810372424       0.497509990343260        7.75856867792888     
   2.33762762052948        4.87232625727590        1.95342478605939     
   2.37841102947418        2.74299234644011        3.61017597373873     
   8.17446822741287        4.11360801969841        3.85105014651168     
   5.83819036695385        5.01384684287570        2.01061963058617     
   5.94388739203968        2.42304482949096        3.44454195585653     
   4.40844575932762        4.77871914313673        4.24721160402239     
   1.73272527256317       0.650808835413202        1.90367542755009     
   1.82632699237956        6.71788875270069        3.96059613149825     
  0.222544005138517       0.978324567270863        4.24686143115344     
   6.08670629300154       2.531741009886341E-003   1.76302003433719     
   6.71360209791329        6.78625212368179        4.25914143195398     
   3.93619278064176       2.901394020066289E-002   3.85459667662770     
   1.73220064532236        4.92415207229712        5.92151354798043     
   1.41968280243567        2.82079551385844       8.287493711960729E-002
   7.74948488906614        5.01651999012456       0.668958415740621     
   6.64607447912544        4.44012443525706        6.03872769181769     
   6.56802914449602        2.44421219577787       0.134266892306161     
   4.15112549360700        4.03756889836110        7.44246531217100     
   2.32365001926376       0.729879964821651        5.88562928130396     
   2.23017570711090        6.70235762223654        7.73152316227391     
   8.12755404767531      -0.240302577521983        7.73509783461247     
   5.77884571671120       0.922302539039375        5.88609481722284     
   5.45859965785181        6.80911557231909        7.48487473545433     
   3.90516417040700       0.898487251194958       0.272043654522303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.055131321438     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.841046223910107      -0.231827096986037      -0.924861617899956     
  4.936006142761549E-002 -3.146217387009782E-002  0.359705668382439     
  0.473974018709520        1.74868208891280       8.520970358901470E-002
  0.545061086301090        1.39294856870753        2.68098126887472     
 -0.356683851362784       -1.05797155696754        1.51820744812626     
  -1.21065893615580       0.289651885778349      -0.710395611967825     
  -1.60566028179962        2.52978857231605       0.362507906273980     
 -0.510889453214018       0.827993317625906       -1.35417370627934     
   1.82494855187422        1.46622124016247        1.27083385346475     
  -1.00795911837249      -0.830035206688505      -3.686406897407332E-002
 -0.315923987777901       -1.14733907531854      -9.838550482162058E-002
  -1.27152262421308       -1.34648240033354       -1.20564430884110     
 -0.894562204374368       -1.14274678510392       0.177166301983192     
   1.06547045317641       -1.24565280476418       0.624588659244280     
  -1.45274317753228       0.767299317342624        2.89534610155883     
   1.42809660560007      -7.585114971313513E-002 -0.249991428926151     
  0.410192697301604      -0.196719975695789      -0.982164650352588     
  0.339395328155746       0.255554501725626       0.447318116434898     
 -0.793887860242258       0.206242501645493      -0.403714695488844     
  -1.62008351437074      -6.845934200793545E-002  0.302703253882875     
  0.177856616566975      -0.527270589376313       0.767781775137760     
 -0.657959360820080      -0.219567323897419       0.617818254231033     
  0.158361089899454      -0.467042084731520      -0.258349209495421     
 -0.573120314676486       -1.10747744669711       6.034199251879005E-002
 -0.742459118657776      -4.645252255653090E-002  -1.23069965646286     
  0.566631437231938       0.486277775677989        1.27772888947574     
 -4.847910116299927E-002  0.167323729335197       0.185647541843682     
  0.606847544217095       0.665239237491789      -0.577262965436700     
   1.44494351471102       -2.23995542802656      -0.466809253108302     
  0.744936630961324       0.640863002167488      -0.850517764781099     
   2.08463644976698      -0.502924683035439       -1.82295356502396     
 -0.463081102077255      -0.183123809914796      -0.970637433696758     
 -0.422151833928948       -1.22843296235269       0.623885934360977     
 -0.238648466991350        1.05270183248447       0.824545473299963     
  0.440890751256549       0.536706609518359       -1.96883190747285     
  0.978837114499983      -0.620323863594541       0.100605944613830     
  5.020792924907191E-002  0.675698027631272      -0.847295103085341     
   1.18267137950280      -0.327965022656244      -0.764630311876503     
 -7.128834478558280E-002  0.323869287976257       0.478268424108282     
  0.546184363124635       0.842913612908572       5.633643607068505E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.96359975262897       -26.8056744859206        10.8251636818009     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.95444857749064      -0.509500660677175       -9.50316562896135     
**************************************************
     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
--------------------------------------------------
  7.290414255727988E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18281865612376      -0.222257654017074       8.820980989537687E-002
  5.090995940576501E-002   8.22029400906009       0.182287213204452     
 -4.055589626997311E-002 -4.417235615421398E-002   7.80617874878599     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.211403726457745        2.65420497573951        1.97335735276348     
   4.22530971913421        2.94227394255380        1.89088033579327     
   8.10590255950376        6.53493588826858        2.20115319033898     
   8.01053633942789        2.33363622212898        5.79733658818333     
   4.01464804759148        7.16159362956351        1.82587328733633     
   4.29745560887444        2.54434967366526        5.76650723787917     
  0.194915328882797        6.47212777146861        5.99268379811104     
   3.99712307930325        6.53707241508190        5.81535132503933     
   1.94999775669936        4.63264499506836        3.83965657590382     
   6.29700153346851        4.74314685011938        3.97505535444076     
   2.11075695290836       0.685921876151671        3.92542412934191     
   6.29194921624902       0.561780696283608        3.95662177640837     
   2.12398085635059        4.74507234182346        7.87672606272889     
   5.95816418196059        4.82718273171884        7.89669890033904     
   1.92061335506747       0.511571527742287        7.62210446498594     
   5.95186678212870       0.528999195268516        7.75635094470674     
   2.35309193104555        4.88011992469376        1.93170679928595     
   2.28532846338845        2.79911097939007        3.68424677063603     
   8.16777120246978        4.13677017553797        3.83601474810690     
   5.84762115413433        5.07398284754754        1.98489742633554     
   5.97115833993899        2.41847218177700        3.46774303579764     
   4.41044841899678        4.74848803268641        4.26843176894029     
   1.69719876187087       0.647782891912593        1.89403409277476     
   1.84195707468481        6.73584740948779        4.01012109716678     
  0.197695265783269       0.946445147113204        4.20213967201788     
   6.15733506400375      -6.918843818991893E-003   1.78427129659151     
   6.72585574952600        6.83389379720880        4.25241079526036     
   3.90400632073669       5.745802262791060E-002   3.79376375955952     
   1.74340418979307        4.91667802708513        5.90534336427157     
   1.40737955350405        2.81769321369138       0.118467945682236     
   7.74448239723253        5.09503850761260       0.649819522022190     
   6.64107696346524        4.45858570908092        6.10024559696082     
   6.59842349286826        2.37510914202103        7.92717538198482     
   4.12340482152498        4.13518009579819        7.46919890293603     
   2.37469470447611       0.762799802816125        5.87496260749839     
   2.17749012931275        6.67974096175759        7.81731618833807     
 -3.645608308763250E-002  6.730507471080946E-002   7.64103690313472     
   5.69637818650439       0.925104233808769        5.88208886774278     
   5.43561879535868        6.83070497108448        7.45815807263767     
   3.90868293066388       0.909190674434819       0.244997368753060     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.940312976534     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.887540265181505      -0.622917029047363      -0.944995371324829     
 -0.169332830090791      -0.104416758577129       0.186883321887399     
  0.773301009946187        2.05992296537194       0.179125195490768     
  0.872250989512432        1.34911055637412        2.55478348306021     
 -0.339302790640736      -0.835179754742225        1.09575520856978     
  -1.97185686971197        1.05073931817850      -0.324032859315261     
  -1.41267837065022        1.94599292634052       0.296446163843246     
 -0.753345473865272       0.758230294770636       -1.22331202842241     
   1.32483584290012        2.19846545525427       0.863140163436188     
 -0.885954982493143      -0.588081997608697       0.424936010219071     
 -0.562355694865124       -1.15367815987128      -0.709950112475810     
 -0.947554901598257       -1.91346849701686       -1.56778073755964     
  -1.31883059233820       -1.02419289415345      -0.968408464951601     
  0.960193706752644      -0.742502565809983      -2.296610651093136E-002
 -0.998183423313106       0.982688972305106        2.71840500587478     
   1.35247416271708      -0.659360046128009       0.262674096822819     
  0.492575249713174      -0.425366527891051       0.373948247646422     
  0.735516207165678      -0.277968781334321       8.988908379730239E-002
 -0.550955827684334       0.439815398079340      -0.260443116489251     
  -1.85917120260560      -0.362291110607129        1.06086558671405     
 -0.110385962810791      -4.115092505436159E-002  0.597407658184099     
 -0.588212683479633      -0.182198470941135       0.276731138722753     
  0.402291366096741      -0.370038872509954       2.050570989737302E-002
 -0.578517464750077       -1.52846596638708      -4.291496201279409E-002
 -0.765792154358714       0.337072614499908      -0.545478964911006     
  6.875880078533218E-002  0.693103758533671       0.689361234801659     
 -0.304459380878418      -0.246525436798016       0.509205066655927     
   1.02757937626696       0.679669925066207      -0.385163376229516     
   1.17374736208739       -1.90850610335404       0.191882224323518     
   1.01725234563158       0.848997013788007       -1.07631827502985     
   2.10820530553619      -0.625523768305421       -1.84321173995658     
 -0.335381161997330      -0.292575890336711       -1.56033365233996     
 -0.817843139410351      -0.806338903794482       0.536660073586993     
  0.174444513693231       0.308178991934984       0.747752061630878     
  0.139685651298793       0.367594922031074       -1.42047730955766     
   1.05198515431019      -0.274194703920876      -0.258700164416410     
  1.418824415665218E-002  0.388021819411771       -1.15600406980008     
   1.81942529260943      -0.702127340712416      -0.747888585388189     
  0.280924827319520       0.393820994157767       0.896355437061101     
  0.379284422682190       0.871095718203799       0.488412477675480     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.34368341866412       -27.1300779028436        3.37807511959790     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.11145936850838       -3.24737193008238       -10.2239201422560     
**************************************************
     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
--------------------------------------------------
  7.290414255727988E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19273737862171      -0.200543281970917       9.657817031074625E-002
  5.085563966673742E-002   8.22373493541850       0.197021461782134     
 -4.059247694880686E-002 -4.421219881391444E-002   7.81321977965906     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.229588637614708        2.66116849882783        1.99533755870842     
   4.22686760883246        2.96535595644589        1.92246004655810     
   8.10531643045344        6.55930772726819        2.22303416087644     
   8.00639430418171        2.34176493699072        5.80862605685878     
   4.01874859596827        7.17405795195684        1.86067753537053     
   4.32385077322051        2.55295063179756        5.77922292053390     
  0.185290738651627        6.49544214537057        6.03260819277373     
   4.01264004625142        6.54477619874376        5.81774653928330     
   1.97015383877689        4.63954882723371        3.89142293573478     
   6.29455865361547        4.74847358277193        3.95315309001764     
   2.09969345284871       0.687064247022883        3.95622480864649     
   6.27499861924986       0.588079957156003        3.96564305848949     
   2.14604223192853        4.73144499809459        7.92262817806900     
   5.96534937412778        4.82113917101756        7.93653393452993     
   1.89532954020629       0.505422422515929        7.63156212542380     
   5.96399002990482       0.559095043073955        7.75579531267683     
   2.37373384597784        4.88438516459404        1.91298952079047     
   2.20820484679142        2.84366618376648        3.75984814699670     
   8.14876872006421        4.16824245265692        3.81690422679115     
   5.83259206452040        5.12991696672425        1.97238064148949     
   5.99450598349367        2.41243239027075        3.50377707690218     
   4.40649214197869        4.71946772722429        4.29165248451872     
   1.66574881700442       0.636705981671680        1.88505157715164     
   1.84942081363936        6.73733595463071        4.05803569131916     
  0.166919244729273       0.919463328504616        4.14485339827424     
   6.22811918515800      -6.765823517591419E-003   1.81119282109989     
   6.73060405042018        6.87284341410018        4.24991505570706     
   3.88293850974877       9.737784611191536E-002   3.72678343755677     
   1.77069149290659        4.88324600029287        5.89495259618402     
   1.40887053257210        2.82585597174025       0.141628456638508     
   7.75662959598140        5.16892809822313       0.605601127624013     
   6.62919317517825        4.47214785493098        6.13864275805898     
   6.66156035754385        2.34351157478663        7.92702904414916     
   4.10826114336601        4.24659163371655        7.50650794937483     
   2.42585171866154       0.800297724787259        5.84590438118609     
   2.14028141310247        6.65791388042503        7.89814371952330     
 -1.857646135102819E-002  0.129824475600021        7.60313775548728     
   5.64189171544691       0.919191285495548        5.87286400322074     
   5.42312382396493        6.86388235782807        7.44375502862780     
   3.91397282875490       0.934597653750711       0.225814112071571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.720459576361     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.847546344448887      -0.891417587834128      -0.979573958565762     
 -0.402450080360472      -0.155117007996238       2.417989768500901E-002
   1.05668341581995        2.08995396623964       0.182268925877086     
   1.19412928523394        1.29451431737607        2.31951824432653     
 -0.362883585880315      -0.680035616001379       0.535616828215237     
  -2.58746134847091        1.70920910597545       3.464484182198049E-002
  -1.05919584029196        1.20712501205576       0.194548862357151     
 -0.862705893828183       0.651902543525556      -0.979340951319106     
  0.775955328286303        2.82331257850062       0.535377369590078     
 -0.847405772647687      -0.411709904129379       0.816716078599277     
 -0.776288673482109       -1.07414662870811       -1.34181142573785     
 -0.605474637290856       -2.44822188702706       -1.78868581484572     
  -1.68435348132492      -0.873575777937940       -2.00961747563638     
  0.898158215895766      -0.262153263119101      -0.747953540852067     
 -0.262742329075234        1.18926850681500        2.14923388745210     
   1.17140653606014       -1.21666863902486       0.582486445737852     
  0.578309014429772      -0.641095327389300        1.80533730310856     
  0.984920846808840       -1.05867481192294      -0.216093677772197     
 -0.263887123585750       0.642328079059514      -0.178632396672300     
  -1.70139052818358      -0.573879016281677        1.55934439708473     
 -0.340480684832964       0.397709683314371       0.404081706998931     
 -0.464945741186705      -0.123480252187461      -3.392585171047035E-002
  0.524719071640320      -0.282260260421296       0.298280353938122     
 -0.502341243662788       -1.50762476009630      -9.018240271172261E-002
 -0.665557978693715       0.650173689901018       5.567289306266498E-002
 -0.335244975779005       0.882268657558788       0.281911203654636     
 -0.536207675884096      -0.463015262040842       0.798954951404270     
   1.29434807021152       0.677981544957255      -0.167895935955276     
  0.663774960181020       -1.31986278079879       0.583605182375512     
   1.10770233091701       0.964786332431227       -1.06145782350113     
   1.84495089534816      -0.596095870438930       -1.52523982117603     
 -0.234263256096852      -0.396922460209255       -1.80924483399073     
  -1.08355007128528      -0.279589988274766       0.468679996540680     
  0.610969549648447      -0.418864501734614       0.565145000851569     
 -0.183559939337015       0.147690504635671      -0.550672928450295     
   1.00756243185699       7.221394522910319E-003 -0.584980923561985     
 -7.755574832524019E-002  8.175303013138766E-002  -1.35683153413557     
   2.24452368139769      -0.972341096119216      -0.780863658594910     
  0.560147265199253       0.404686450005772        1.19679720922924     
  0.172528395091184       0.831485208250092       0.814360100203803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7887598706148       -26.1130307819495       -2.22610876111281     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.35393165980962       -6.07180355775033       -10.1719592692030     
**************************************************
     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
--------------------------------------------------
  7.290414255727988E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24633347852978      -5.871416066163558E-002  0.136651634902171     
  5.068713924081215E-002   8.23336233886517       0.241448067515728     
 -4.079910816861797E-002 -4.443725580127723E-002   7.85299205410686     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.338404590594619        2.65797489396547        2.09001645647025     
   4.18948773278124        3.10411699755821        2.16048433253561     
   8.13218233339957        6.80247980068278        2.32901363728921     
   8.01649625482733        2.43021340375636        5.90480623997508     
   4.01446567226085        7.21189343362585        2.01638330810316     
   4.39224943926452        2.66925091219239        5.85690562116829     
  5.311796933247170E-002   6.68003922536758        6.23314204946627     
   4.11662529684398        6.60203116280649        5.75851642972417     
   2.12329410841034        4.80731761957500        4.21761071670487     
   6.15690706324674        4.67764472957305        3.92790822777389     
   1.96916937092105       0.594445273155709        3.92126034472833     
   6.13187088273160       0.475130723050060        3.78429843894923     
   2.09656502627007        4.64361550721970        7.99420061306544     
   6.17195241336358        4.82346081224802        7.99946236158866     
   1.90404441903289       0.642847203666850        7.80414814464633     
   6.08281717765491       0.548339394036907        7.77415176802354     
   2.56556021612081        4.70116516345470        2.34971293152120     
   1.94798194083473        2.78318499032871        4.00701302848083     
   8.06281415963574        4.64514933865361        3.43723868779360     
   5.53354274103981        5.20459904270495        2.13804185079113     
   5.97930706834544        2.61726144708301        3.77843026746157     
   4.26039254615465        4.60146169297876        4.36824976207527     
   1.53495986080192       0.424246159505005        1.91255642652044     
   1.84403586992258        6.67510999310819        4.38513634350689     
   8.22942931936478       0.892369964236669        4.05310163007055     
   6.49406028069735       0.249996002821147        1.84070197739097     
   6.43758089121976        6.82285167314084        4.45574115683515     
   4.02566823679294       0.688794010887650        3.36625488477845     
   2.03786851983935        4.42894392382695        6.09797989461825     
   1.66012651108271        2.89925345629094       0.167011368779073     
   8.07216094674339        5.39806781269897       0.297599484636792     
   6.39759638661334        4.34863998631029        5.87173136728671     
   6.61940235364139        2.56072357636952       0.236309631859737     
   4.32131402705282        4.61929342965287        7.70442729905147     
   2.54793485060502       0.802472995508151        5.85133571578081     
   2.23469735074581        6.71847910425101        8.06199440143892     
  5.396015937146560E-002  0.495785964183673        6.78916757362071     
   5.90262602626591       0.735436663739490        5.74323738516794     
   5.60065016865665        7.03293467949520        7.79635694536477     
   3.92930618029844        1.32417200591678       0.443873451764506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.281629043595     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.30698184923245       0.278237579500097       0.182380919486047     
  0.170842467421604       -1.51392364768408      -0.873912838261008     
  0.636559097503476      -0.712501198706773       0.454517181408634     
  0.915728277619461       0.864731897096221       6.600043195143331E-002
 -6.605523382240926E-002 -0.418447195727317       -1.59350345245239     
  -1.35955344806994      -0.360662103758009       0.857909260040891     
 -1.810965988018302E-002  0.135146992217987       -2.09465217247616     
  0.546162893088747       0.658072616189819        2.08194084876937     
 -0.854069355092196       -2.46397576889912      -0.990832080276643     
  0.901243982918610       0.524030421569223       0.475193594719159     
  0.504960442471224        1.07455503275033       0.223814112295713     
  0.291724443611080        1.55868276692190       0.968445784485478     
  0.490779796681390        1.56677437611402       0.312916887950874     
 -0.939396602443034      -0.470175741361083      -0.136481496074528     
   1.63915211973194       0.786864853366312       -1.45251635786706     
 -6.492464302262172E-003   1.96670166645649       0.141961439022555     
 -0.931502355934789        1.15624025513678       -1.91755883077507     
  0.207170437068573       0.584443348303640      -0.410430068680058     
 -0.316770893243411       0.119967077696861       0.356292133261274     
   1.16745447292605      -9.417727472341049E-002 -0.319898082695973     
  0.250549701426580      -0.639270028891766      -0.311411744637592     
 -0.255665277759020       0.925011832283670       0.413958227421300     
  0.244515141990884      -6.859557485677331E-002 -0.397628961144951     
  0.550407777429164       0.352908627111675       6.973312477999449E-002
  0.111630009614296      -0.555772929644240       0.177602604966693     
 -0.272983283736599      -0.280271967310858       0.432043481321459     
 -0.504137173835171      -7.682202014299003E-002 -0.414025282338697     
 -0.532544221261792       -1.07139939050104       0.723992264148486     
 -0.445281912678712        1.05886364435291      -0.428391670981412     
 -0.509870465681509      -0.418193766564684       0.751678283739676     
 -9.676533581944367E-002 -0.621160120157756        1.22136779558333     
  0.656002382120734       0.336984024758884       0.806657537711074     
 -6.543374364551023E-002 -0.202863588465618      -0.370845043150533     
 -0.689374846532198      -0.775810434065718      -0.551129906442653     
  0.202058637280114      -0.683432991866609       6.860368320790024E-002
  0.237856852941469      -0.725872926080062      -0.383064497244514     
  3.381870059843206E-002 -0.455475243893511        2.28409208940590     
 -0.541842928460372       0.706700885515530       0.209123703303828     
 -0.266403057801563      -0.967315134659600      -0.350111781822900     
  0.204890728451935       -1.09664533648480      -0.301230510320255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.6564204829806       -50.2398788017993       -31.2908733759570     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.29409381642874       -23.7000188108443       -3.36790778104562     
**************************************************
     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
--------------------------------------------------
  7.290414255727988E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24797758161769      -4.786710510270567E-002  0.140211326850147     
  5.069114547137811E-002   8.23349245355246       0.240830679392059     
 -4.080867210124108E-002 -4.444767257113891E-002   7.85483291510283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.345580819252131        2.65322458203312        2.10039333898265     
   4.17858636240291        3.11363596110409        2.18480922797421     
   8.13467226025230        6.82518967100852        2.33726302688364     
   8.01956377179572        2.43742584896355        5.91511451993334     
   4.00907194660333        7.20698084797854        2.01564505742333     
   4.38930841490556        2.68191971172701        5.86633385138289     
  3.447825841046923E-002   6.69866783843660        6.23639829212223     
   4.12725092054875        6.60654867278256        5.75199041130266     
   2.13493302685234        4.78705001898628        4.24506536103551     
   6.13324369909354        4.66717303745578        3.95214511851335     
   1.95565558611958       0.590504727835777        3.90089007540172     
   6.11856839701180       0.450007773003838        3.75071160168261     
   2.08717574879897        4.66315174395276        7.99607132403759     
   6.20636559610394        4.82686407460233        7.98491571287870     
   1.93952746164515       0.673819205617690        7.80760273916648     
   6.08965377050438       0.542469576088312        7.77248741981378     
   2.55767951045728        4.69739135839470        2.35054231061863     
   1.93755982691047        2.80551795734455        4.00276794757934     
   8.05252180594731        4.70657192776954        3.36711482859150     
   5.56471063608113        5.17400988129252        2.14551919152288     
   5.96813404687017        2.62865747078928        3.79525216121986     
   4.24320691345342        4.61514517057385        4.38610676796549     
   1.51734863905939       0.385953963747600        1.91919795383090     
   1.87212158309517        6.73403710367507        4.41749262477082     
   8.22064703778413       0.912336879229105        4.05559323649245     
   6.49500310602967       0.283957657689522        1.84586976706996     
   6.35188058275396        6.77502166238870        4.44945617395397     
   4.03761975314031       0.745643143235557        3.36918882488104     
   2.04251748994060        4.42234343173423        6.07276772028607     
   1.66833918276535        2.83238396374877       0.205688671237998     
   8.08821480297804        5.36344033738700       0.369921742236751     
   6.36336581772457        4.31679425436725        5.83024151856414     
   6.56426008750834        2.61817273931476       0.255218834967947     
   4.30429021900970        4.59017854845219        7.68657834492247     
   2.54328732019041       0.736498383443735        5.88208732129623     
   2.28358962371347        6.73734725626005        8.03914508144838     
  6.481785969375961E-002  0.529798607104414        6.74573330261380     
   5.94107246264477       0.756730891598512        5.73760998348193     
   5.63458465354531        6.99206859270660        7.85740064555366     
   3.94421521013460        1.34797833167092       0.487792906052446     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.899098518661     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.42487679472256       0.594155469131675       2.612079550763510E-002
  0.297709947161231       -1.54908434110567       -1.24975161780923     
  0.539539754562559       -1.02031408762481       0.319219237578072     
  0.836626824645989        1.07826020559944      -9.715444234928484E-002
 -1.815340162980778E-002 -0.420606299396000       -1.47393704581752     
  -1.31655737207390      -0.532930677843438        1.04314747575999     
  0.231676704422574       4.238594793729780E-002  -1.63781555025919     
  0.195634802396848       0.741399169089504        2.23365143885421     
 -0.945390891257112       -1.50593989821850       -1.70666154658843     
   1.26557160089093       0.658160026303190      -0.263172640708710     
  0.653216037909664        1.10600060846141       0.632425691237578     
  0.187134340332288        2.05146828555148        1.39208870398531     
  0.537619931552688       0.780714149101028       0.433814322349983     
  -1.79316088890423      -0.864446254621680       0.259862877603642     
   1.42343111584149       0.532650299192185       -1.32111610034754     
 -0.163752836472336        2.12219563539427       0.221413529543829     
  -1.00997934916712        1.37293014879422       -1.69681741690852     
  0.152940965621871       0.104618963009699      -0.269732524348076     
 -0.484197577356778      -0.199031600601376       0.928055465396296     
  0.778063361130128       1.084856465991854E-002 -1.841114169192275E-002
  0.365534112021099       0.281257325679937      -0.310166149682254     
 -0.236436281151071       0.807506476180336       0.251662747200956     
  0.528695194707498       0.127656937382111      -0.561453470808132     
  0.445603698755897      -0.491575340839269       5.551743670622607E-002
  9.951440651939615E-002 -0.727559326783898       8.366513434832490E-002
 -0.243967947485840      -0.323104552807501       0.171878672731534     
 -0.308139678795326      -0.496355939881114      -0.274574959252821     
 -0.665623449303146       -1.31819837988007       0.662636781586886     
 -0.629438809068840       0.925866920149153       0.296111889312756     
 -0.448965289722226       0.302533994702259       0.429457400017661     
  0.246093804966805      -0.104399534637275       0.175079997004035     
  0.947663625630367       0.474965076237200        1.03971863657249     
  0.181172210729714      -0.254878513774382      -0.533753167154141     
 -0.115029027799313      -0.499712229746743      -0.453971223528674     
  0.451930149975262      -0.272011590410560      -0.205302805324275     
  5.789412670061393E-002 -0.632222713320263      -0.310513391713872     
  6.421921333662708E-002  -1.05204238025347        2.55939850019837     
 -0.667005192594866       0.331129234588767       0.347746666551732     
 -8.926699312644568E-002 -0.794088587789669      -0.636368026428467     
  8.104390567060102E-002  -1.38962062978295      -0.568075457240121     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.3199663469975       -54.8432779866754       -26.0887429458515     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.34290590546171       -23.1064423363457       -2.53016200573561     
**************************************************
     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
--------------------------------------------------
  7.424757567110349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24819962490321      -3.543934869277289E-002  0.143058349538077     
  5.071223778802349E-002   8.23327863355261       0.236481364352582     
 -4.081782358570644E-002 -4.445764011390767E-002   7.85659438828197     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.349511462124546        2.64968573199321        2.10950595426989     
   4.16819939686048        3.12114163367438        2.20566295043238     
   8.13646334653517        6.84761467604400        2.34249220839583     
   8.02229238848549        2.44759515925358        5.92289628718138     
   4.00224435409554        7.20160504588766        2.00813055439398     
   4.38366268319483        2.69340155463618        5.87771222563037     
  1.639463966464651E-002   6.71687698822749        6.23272655051978     
   4.13816820743681        6.61470978335999        5.74500328349256     
   2.14398942028502        4.76284822118262        4.26296597992429     
   6.11494229856024        4.65989885599068        3.97303285874493     
   1.94391311764510       0.590166727285369        3.88689148809880     
   6.10534996420692       0.434729794916598        3.72470087858940     
   2.07729924861909        4.68681352035952        7.99893804909321     
   6.23289299016626        4.82844841851696        7.96858672158435     
   1.98184333868419       0.705967278535603        7.80496036398937     
   6.09176010618880       0.544853505929658        7.76989999855409     
   2.53163899019763        4.71511081977743        2.31959761849107     
   1.92498249247992        2.82755079167906        3.99837914766882     
   8.03282604576964        4.76483130958490        3.30723903449984     
   5.60408102434906        5.14462682106907        2.15741823105236     
   5.96311067769523        2.64447242346360        3.80112750128037     
   4.22817483081999        4.63997635653155        4.40818064452392     
   1.50402215489467       0.347254677847628        1.91557422436673     
   1.90309014749622        6.78655949560444        4.44156542709058     
   8.20976150377790       0.928679092852288        4.05997612417203     
   6.48912919788880       0.319114712991347        1.85155011962872     
   6.26155190046447        6.72403501167290        4.43084337258925     
   4.03834663717106       0.784747708305057        3.38091056824014     
   2.03422408328933        4.42885800938573        6.03960740155885     
   1.66693121303738        2.76738845157542       0.243552483579288     
   8.10804912018149        5.32488774842128       0.441913047700036     
   6.33996897200722        4.29021104386824        5.79867937133971     
   6.51770331200463        2.66849894734433       0.260022099373236     
   4.28471099730384        4.55477692907952        7.65430281896458     
   2.54742352123421       0.667497773594681        5.90783791090465     
   2.33313935657995        6.75081070917618        8.00486811333017     
  7.971021130208782E-002  0.548040222738621        6.74597022972352     
   5.96185737301463       0.777874322707731        5.73745230761726     
   5.66647559263388        6.94267328341772        7.90799740837636     
   3.96982802629839        1.35228551119417       0.520783479836435     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.537135802748     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.54319754091005       0.751289535284584      -0.145538557319167     
  0.289689850817560       -1.46213441205931       -1.59304494006523     
  0.399948372342480       -1.08154443075054       7.508661859361762E-002
  0.755235709389502        1.03081911499035      -0.127578170326110     
  1.509689441882712E-003 -0.425103037163779       -1.35526656864420     
  -1.24667119209709      -0.709397158655103        1.19038584456503     
  0.536459801820512       9.222188269685987E-002  -1.22639466063593     
 -0.227350443351428       0.928520159692095        2.41944416787526     
 -0.954539306883404      -0.548850527337847       -2.60899988935635     
   1.39957471126323       0.740974214327829      -0.957066498002147     
  0.852031892167456        1.01424833471404       0.850692871821010     
  9.326587924036875E-002   2.23235706773995        1.48914646666053     
  0.577790278769863       0.307169914363334       0.449481955641615     
  -2.20479479331484       -1.11322735917561       0.628658183107095     
   1.13602727405729       7.604808702331863E-002  -1.12375528251330     
 -0.258811153409650        1.93613023018266       0.309583164350400     
 -0.877133733021630        1.27953885123934       -1.20322989446912     
  0.139056933228834      -0.267628533847328      -0.215759564208254     
 -0.655734546576193      -0.638763014685800        1.57216483591462     
  0.266063784010496      -1.789617005453716E-002  0.240530557496142     
  0.390774999475713        1.76019735013387      -0.200390026130166     
 -7.522908395401072E-002  0.503170235854612      -8.272861123728921E-002
  0.796590003666427       0.398809242262622      -0.632955853192297     
  0.257018364054067       -1.23324344675436       1.689458025778162E-002
 -0.111396329878185      -0.818677090926908       3.325509098054003E-002
 -0.153707503553913      -0.331997716011063      -0.356286159244547     
 -5.412732019544956E-002  -1.29658015403900      -4.320992945157552E-002
 -0.520453123450136       -1.38308303919998       0.572047722485982     
 -0.810430596631321       0.699982146137464        1.21596722452536     
 -0.374315375675569       0.683227455231130       0.101058166591724     
  0.357281343362848       0.246966638406377      -0.696720657538078     
   1.19771697366025       0.538527033254592        1.18707566439820     
  0.394108864808804      -0.133189899912653      -0.604741563827798     
  0.287281500582864      -0.269093084577468      -0.283067671255034     
  0.639651340542739       0.210352044682540      -0.336701002416059     
 -3.872485650498636E-002 -0.362211352455591      -0.186693695038986     
  3.438302105949460E-002  -1.38130781516794        2.51956698342970     
 -0.715512157748634       7.831172805492970E-002  0.683523571682207     
  0.116879764283043      -0.562313390866517      -0.875869643816148     
 -8.319405672657618E-002  -1.48568177866293      -0.734443788304871     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.6953740887546       -59.5671204479064       -15.9805969531635     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.7050223910622       -22.3653393363604       -2.59914358578147     
**************************************************
     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
--------------------------------------------------
  7.424757567110349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24771232603973      -2.234010138764422E-002  0.144221907346075     
  5.071734659197629E-002   8.22965496630847       0.231061338119197     
 -4.082524789837316E-002 -4.446572646912602E-002   7.85802341629299     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.350171449974900        2.64685372841185        2.11871264587869     
   4.15742276089787        3.12488883532418        2.22379796724127     
   8.13852910019572        6.86515016315047        2.34399726128998     
   8.02471211225015        2.45882326779021        5.92684980048258     
   3.99530160545218        7.19223618707422        1.99774790878734     
   4.37593451486751        2.70166273110228        5.88977809445360     
   8.24680759785262        6.70851203947504        6.36819376274732     
   4.14888929046257        6.62353259539223        5.73811573596400     
   2.14788136202474        4.73459641740934        4.26760650619647     
   6.10418410549995        4.65163870999713        3.98935395442051     
   1.93616820173570       0.592583492484829        3.87844686067734     
   6.09261961903534       0.429574903278146        3.70502337182350     
   2.06749989290641        4.70980224106638        8.00142778849941     
   6.24833879097282        4.82450708039276        7.95139395601053     
   2.02930567867654       0.739150695644258        7.79446637641158     
   6.09343892054527       0.557022243046072        7.76753068467314     
   2.49349389593504        4.75272622176129        2.26056937571562     
   1.91347006309304        2.83770772526150        3.99222646926769     
   8.00943003689955        4.80829618689489        3.26951437520431     
   5.65099266522050        5.11964439661066        2.17188528218707     
   5.96473406894315        2.66881288158181        3.80061383069588     
   4.21612867903751        4.66865737980999        4.43341604431392     
   1.50192381747444       0.314386952811885        1.90215491834751     
   1.93312862774434        6.81879346751285        4.45841440860481     
   8.20201131888894       0.933176331609142        4.05945131021157     
   6.47880946041306       0.347409121349317        1.85411867355351     
   6.17082531016170        6.66482590071767        4.40936791713937     
   4.03292508067877       0.811278910417458        3.40068534005264     
   2.01077714115225        4.44235032192794        6.01316596105408     
   1.66157766986038        2.70594391198065       0.276550179950437     
   8.12678435370044        5.28908472768561       0.504961315528479     
   6.33280106630802        4.26912171553987        5.78241211243613     
   6.48121640598153        2.71780217773920       0.259146552115798     
   4.26777892300070        4.51455437246232        7.61760054186500     
   2.56498869984431       0.600374592450928        5.92656013688739     
   2.37626105236174        6.75377950793387        7.96222457637765     
  9.690123801176129E-002  0.549592467176717        6.79050946548731     
   5.96333471720580       0.796728589896198        5.74189013633188     
   5.69980692794431        6.88905978973095        7.94132079287778     
   4.00080554047346        1.33526238518428       0.540215615611501     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.313229766813     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.80652724294594       0.915350108389361      -0.186710894150607     
  0.427452419106914       -1.15310471975625       -1.69948916213309     
  0.227012009793699       -1.25076036922135      -0.111753957191463     
  0.580483274529874       0.913563637688622      -0.114121415060923     
  6.080971194134415E-002 -0.559559242277332       -1.19507773029881     
  -1.04854605205952      -0.624093079323786        1.12561192982961     
  0.755429194257075       3.763988191266551E-002 -0.948165877000771     
 -0.569570780155886       0.966025114153395        2.53395657187349     
 -0.942667726169934       0.398496450767603       -3.27826846832441     
   1.39701173798535       0.985992726185113       -1.64789224868647     
   1.05491885230251       0.845824589743182       0.870279530321510     
  1.788978158337688E-003   2.22851122848882        1.83949748440603     
  0.595611485246984       7.880292387238984E-002  0.361063442019533     
  -2.24230686521190       -1.23447253050906       0.964419363860752     
  0.798028402952083      -0.537219523132295      -0.814970016025364     
 -0.347145163886395        1.54736468584685       0.427486547066122     
 -0.559691589092276       0.931547756809673      -0.664470986005085     
  0.158684128221342      -0.607283680230356      -0.232997255907766     
 -0.449216936176410      -0.994090161869690        2.04715829347567     
 -0.408543861159595      -5.153729505322242E-002  9.920869028099101E-002
  0.330757756134714        1.55770390420995      -0.209874372367981     
 -0.148873668096726       4.640416309880113E-002 -0.402544358493850     
   1.03991619531370       0.668328679282438      -0.581934848481341     
  4.051395003485456E-002  -1.61392864456789      -7.940785694605317E-002
 -0.247808634876679      -0.857810548646793       0.114511138939855     
 -0.107509438529030      -0.298348677165087      -0.584788879070284     
  0.349627115539267      -0.535364932754587       3.252599041383898E-002
 -0.439197900163837       -1.38236789718584       0.429846118837711     
  -1.02654092219611       0.405044167068451        2.07835313509403     
 -0.152315788616288       0.850807985353812      -0.263769132059440     
  0.332050532758165       0.420219491464395       -1.36376894120094     
   1.41502941248211       0.499455816777454        1.56776544860127     
  0.551132628709367      -0.266119902172683      -0.639742222534902     
  0.448605468377669      -9.739457060551483E-002 -0.101818734851348     
  0.607482313314498       0.728206525071140      -0.410351637151040     
 -6.662572617894040E-002  1.276319424777059E-002 -4.213389824782817E-002
 -7.770576469670749E-002  -1.32868234861468        2.22982741667430     
 -0.550329571428943      -0.138292612365841       0.727126545613333     
  0.296377224634905      -4.754385934380165E-002  -1.02749001237089     
 -0.271225932410431       -1.45995825683625      -0.864650605402294     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.5747043237291       -61.0950970728035       -8.81618892126266     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6160750773916       -20.4838721845036       -3.18273269546578     
**************************************************
     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
--------------------------------------------------
  7.424757567110349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09522290902008       5.780831787014525E-002  2.093813403652032E-002
  5.039551198404605E-002   8.10320211672501       0.138849540211161     
 -4.183675549442718E-002 -4.556743245734233E-002   8.05271789542046     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66338079053795        2.69292220730130        2.19039450157858     
   3.93710459304386        2.48316515060686        1.77536850698935     
  0.159040553440406        6.60425024907082        2.12674274759076     
  9.744738466915039E-002   2.59892589998755        6.17823679635075     
   4.17645586044025        6.79414713882271        2.06982495396378     
   4.03240957833005        2.79903273356101        5.92120570616493     
  0.172390354849360        6.35405716661713        6.04639646825849     
   3.95868215775581        7.05559424225407        5.99190388772126     
   1.91156929548105        4.59929890241457        4.14596998528923     
   6.11921451899320        4.66546111230198        4.22038002877542     
   2.05058159419426       0.724927163613324        3.92337921940558     
   5.88070958549341       0.629516177874067        3.93752415931299     
   2.12854349433095        4.78674243706551       0.207012496134467     
   6.04701442867607        4.66790728162419        8.12981257381259     
   1.96738775900824       0.548671682106461        8.00239603844677     
   6.10578882947099       0.487504264935099        7.84125969870803     
   2.17501841023760        4.99855424185183        2.21102254089962     
   2.88681380945136        2.68921952900849        3.94611845496243     
   8.07734692437854        4.24949861838992        4.22826628727100     
   6.49285170166265        5.08943149290964        1.92037654512333     
   5.84883494403878        2.72557269684256        3.64287557048428     
   4.49695935544408        5.26964934442383        4.04113677957738     
   1.82140319079699       0.320588167552627        1.79267050821179     
   1.73625721390229        6.47089206200342        4.30026239615306     
  4.890624529676794E-002   1.30416062389795        4.19570230875720     
   6.00408019804092       0.197237012228590        1.70798306639721     
   6.89721452532065        6.73825268054698        4.14914798512624     
   4.14389460688627        7.87589608668356        3.86523150048939     
   1.89561132113208        4.66129257428079        6.06372551754446     
   1.88922421828896        2.66984303875838       0.273732918489558     
  9.327752566216743E-002   4.89262451865465        8.12123653881595     
   5.77911101692460        4.35132204748324        6.23245019717039     
   6.21895690435954        2.49182864879860       0.467001105926232     
   3.89091994821435        4.17832923580860       0.316918581891913     
   2.23028959549746       0.805494832617162        5.93877338573099     
   2.31335489023349        6.78095617117948        7.75884377169364     
  0.117906352080712       0.154289656588199        7.60874493394589     
   5.45360466275180        1.09905901590919        5.91188497387768     
   5.94474830141255        6.70622865358060        7.43039990765569     
   4.00565191457458       0.821362013814719       0.130371308653682     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.276875519696     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.42888381265958       0.422359736144534       0.464798445148531     
  9.406051077713604E-002  0.354193532936128       0.619872261192004     
 -0.375435158848406      -8.461614545102630E-002  0.312551518933552     
  6.005253237677163E-002 -0.253433314716897      -0.297273927410204     
 -9.886207943162616E-002  -2.25450187125325       -1.54698463516626     
 -0.605739806664737       0.672959679563671       0.953619160237196     
 -0.622952408232283        1.16302231847808       0.658118619397549     
  0.376351644523849       -1.51858040691985       0.632861996039031     
   2.35159017829322       0.152376108492140       -1.37801133886835     
   1.94496940407885       0.730137055756889      -0.938366421753332     
 -0.922887588414440      -0.251279874843787      -7.719882315185382E-003
   1.94712457527184      -9.536246717114241E-002  9.788921438661040E-002
  -1.34418740831404       -1.02449616034798      -0.544492481153123     
  0.207573809052457       0.333115775380703      -0.155929827467081     
  0.675799706282305       0.377619060045604       -1.11210346729352     
 -0.887459275705952       0.180966132883118       0.380695477188586     
 -0.637873981227623      -5.293204928630312E-002 -0.213645108669650     
  -1.26504015924578       0.325985981919965      -0.386442020744126     
 -0.866751728649690      -0.573743932159977       0.415898387053100     
  -1.26303822676018      -0.615793446394320       4.755975264178577E-002
 -0.896570441162201      -0.119333869889982      -0.523786557554735     
  -2.38676346399334       0.218143644762205       0.216654823191105     
  0.276331198221916       0.282915887027181        1.60950008786690     
 -7.306887907196020E-002   1.42345640470766      -0.241416591042055     
  0.458095161747625      -0.603692733854872      -0.250016740727173     
   1.17681724829629       0.134694492196614       0.997476258589771     
 -0.511782428213647      -1.650206505810400E-002  0.382711026573350     
  -1.11235707901093        2.75689884553076       0.948245891477218     
  0.630809568841789       -1.67407905119185       0.518844712458613     
  -1.24821098065202       -1.45785749464805      -0.592794722863826     
  0.525514757740130      -0.219382251284061      -0.435326434561664     
   1.30524505867426      -0.316913119243177       0.147285127583068     
  0.300524304098055       0.406537668829553       -1.20115157361913     
   1.84642963872551        1.60361802032252      -0.889978099532375     
  1.941593635844324E-002  0.429258671229277       0.354571405884780     
  0.359093937778746      -0.316159104518930       0.510362213968578     
  -1.04484297975500        1.01085040503590       5.351648660747280E-002
   1.36424619227181       -1.40934347020371       0.290987360781739     
 -0.359752609799667       0.582025510920045       0.509219017169440     
 -0.832601628051038      -0.692251304415225      -0.409298732694068     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.59504210710763       -21.2113075989134       -22.1234578214887     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.32011274772002       -17.2575827183238       -2.94755003504799     
**************************************************
     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
--------------------------------------------------
  7.424757567110349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10918087092376       4.750731508893197E-002  7.702324307263836E-003
  5.041651509269857E-002   8.11126090022248       0.144630659704815     
 -4.191759681994361E-002 -4.565548258447178E-002   8.06827819355884     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66817131045380        2.69438974522196        2.19552156688157     
   3.94992256662053        2.46500381670372        1.77200339367212     
  0.146441799927233        6.61206032652172        2.14142776121237     
  9.601771658355827E-002   2.59373693512716        6.19091172401781     
   4.17973127145867        6.79254600201778        2.08451528699768     
   4.04814868504338        2.81915052768141        5.90917247620552     
  0.169609351319304        6.36620702846981        6.06660806171293     
   3.95395992002636        7.04447416713001        6.00655329616897     
   1.92980459837017        4.59547323421483        4.14143948542400     
   6.15179440299009        4.69095888775300        4.19962134252354     
   2.03257402346786       0.721915404457965        3.93020626280264     
   5.92184015442974       0.602647956946855        3.93504454096514     
   2.12280738283205        4.78647284492768       0.226951796967892     
   6.07150368276750        4.67001295732864        8.12902979932271     
   1.99039515240430       0.547868836701379        8.00944832159122     
   6.15881563351096       0.440266181537450        7.81775241462353     
   2.22167291748409        5.02592320189995        2.19836619610757     
   2.90412471541160        2.71858202914051        3.95204351104747     
   8.02790730101558        4.20303304175272        4.21406089294847     
   6.46565149736256        5.11260360403224        1.92947873027791     
   5.85856947716031        2.76093633282725        3.64562683671600     
   4.51303692030617        5.31937543619829        4.05105138307094     
   1.76861151209428       0.330950680951445        1.79562584350991     
   1.77076202764562        6.44534364514575        4.29803697256664     
  6.333197670766837E-002   1.30416796085328        4.14418847132281     
   5.94768839243036       0.173811177755789        1.70891668403678     
   6.90311812686905        6.71013548175869        4.11210170836546     
   4.16086610245581        7.87240680499909        3.90178552859225     
   1.85401357786390        4.65937664325101        6.07076778262842     
   1.91770453509443        2.70242703099118       0.259887644651668     
  0.106147717761354        4.87103964614879        8.04654162339996     
   5.72963910318387        4.33313255140110        6.17857946052431     
   6.29590057342366        2.45474491003036       0.465622328635325     
   3.91189140023961        4.18590745246160       0.334094005967721     
   2.24830985812906       0.777169627265568        5.93199223899962     
   2.31749437429280        6.80009999887381        7.73665062509726     
  7.339650178251374E-002  0.134970820653197        7.64252028570752     
   5.47146234459978       0.997522322694583        5.88521011123253     
   5.96677670214771        6.74740493181547        7.45612910542861     
   4.01228225352920       0.878433088223728       0.146392745484181     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.006854117382     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.59740629083603       0.363222262972794       0.429007532008799     
  0.219514490431962       0.693538127773219       0.774920977442426     
 -0.266688257803564      -1.009979240728239E-002  0.244052756653011     
  0.147752077283936      -2.257329120678166E-002 -0.258059537413739     
 -0.138030018343366       -2.29613574126381       -1.31957038645016     
 -0.464765109386425       2.788361315144220E-003  0.966816555232727     
 -0.324770965494055        1.07065061797637       0.411505971766212     
  0.551562998876197       -1.55216437255471       0.391447994934455     
   1.88209198711610       4.201272600657530E-002  -1.21974285723369     
  0.952684447679998       0.815068862896941       -1.00619256599800     
 -0.578333321027569      -0.218860395727477      -0.176806544856281     
   1.31641947304549      -5.504272955824959E-002 -3.536930933963492E-002
 -0.738713769475249       -1.09107422552095      -0.863069859681896     
 -5.713567567960209E-002  0.232807988438242      -0.181566594202791     
  0.273807021369010       0.493587031852477      -0.949169677578126     
  -1.10984895613651       0.802297710661681       0.879234591415336     
  -1.00904501406981      -9.093237925011619E-002 -3.918042518291907E-002
  -1.45696706989111       0.175287341475862      -0.391387279181040     
  0.352157907703443      -0.267212671515503       0.515476349017496     
 -0.868287006078784      -0.681771759859405      -0.410459327495428     
  -1.01847929734748      -0.579621317235433      -0.466384818753699     
  -2.02779346795847      -5.750746758005516E-002  0.203714262333373     
  0.484421820469629       0.275237126582713        1.39511637020809     
 -0.450017032122553        1.64849218356198      -0.110926842651643     
  0.248312863945466      -0.751871074468918       0.148830201809440     
   1.47980632545443       0.298115424592668        1.11798847297794     
 -0.173343236786955       5.794935206318782E-002  0.611221674693561     
 -0.998740280637662        2.99004279618072       0.622728806704221     
  0.801522661569458       -1.78993261616648       0.276986837051972     
  -1.37731992361453       -1.79577320902770      -0.624183349344279     
 -6.733391405457469E-002 -0.152488476626744       0.123316936317608     
   1.70745189371472       7.152171843988275E-002  0.886385775026515     
  1.790062682953849E-002  0.325466312009750       -1.61747583566002     
   1.73887228903537        1.68554559078972       -1.01289954192640     
 -0.264084812723271       0.618647553555574       0.426090407333751     
  0.220939178501158      -0.313916568971525       0.749799146829698     
 -0.455036947348318       0.989101346208509      -0.103281644797870     
   1.09971282403707      -0.637640804833835       0.234540060154806     
 -0.356691237535270      -0.137358081418668       0.261912559197462     
 -0.883689872706120       -1.13891584911522      -0.862230455171412     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.47152793502485       -16.5880813339535       -25.9859324514093     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.95979062228139       -18.0464853245097      -0.807295230983592     
**************************************************
     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
--------------------------------------------------
  7.424757567110349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12377015809296       3.728538575082890E-002 -2.209745947412835E-003
  5.044253446518306E-002   8.11924376900780       0.149346767383715     
 -4.199102603117075E-002 -4.573545964253139E-002   8.08241181162557     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.67795039625496        2.69635953831172        2.20308229380570     
   3.96095565046531        2.44770569963114        1.76975848162046     
  0.133773654098573        6.61890336497290        2.15600472482305     
  9.500968652856825E-002   2.58988117822316        6.20230872605346     
   4.18249531703344        6.78765675082351        2.09679224936062     
   4.06385340046229        2.83937155101384        5.89883237567898     
  0.167230635754942        6.37992227921942        6.08518394874087     
   3.95070238085053        7.03255462831339        6.02221743967612     
   1.95748248248447        4.59003972027124        4.13356662414641     
   6.19023860737312        4.71826956259877        4.17854036738881     
   2.01486483014473       0.718752683563849        3.93635976349780     
   5.97106932779163       0.575172999210563        3.93377938460497     
   2.11661140586564        4.78394664892932       0.242799280426705     
   6.09614519511153        4.67260911437446        8.12444692016283     
   2.01161834639221       0.549197341889394        8.00848606936691     
   6.20742859840122       0.396387401936196        7.79811290076239     
   2.25756037052698        5.04783663131594        2.18412509709291     
   2.90676366384000        2.75623842250436        3.94814376628773     
   7.98421280362973        4.15443326041296        4.20904544870422     
   6.42880161477909        5.12351736844057        1.93892609730251     
   5.85016498920520        2.79250070624046        3.64475329110233     
   4.49859758821181        5.36834478086117        4.07302897121547     
   1.71907113073989       0.340279511197556        1.81534455150330     
   1.79960477027267        6.44332819735901        4.29018102297825     
  7.623038962309864E-002   1.29788422223125        4.09221613187503     
   5.91362462364164       0.153652448643602        1.72860809476240     
   6.90402837062590        6.68247233576317        4.08223708776535     
   4.16794519221935        7.90805072803442        3.94134167365588     
   1.82246893744159        4.62845883950705        6.07889193929143     
   1.93015815950961        2.71542868726382       0.241494821901182     
  0.120592733939849        4.84922703105313        7.97196222440283     
   5.70511006890584        4.31787879438976        6.13529412350237     
   6.37553358236241        2.42520188289534       0.441570528320624     
   3.96064680822752        4.21903177881190       0.342345531761552     
   2.26652492051847       0.755981313743266        5.93632892486379     
   2.32710005207294        6.81096000678582        7.72441187991442     
  2.727429213751259E-002  0.134154838258811        7.66906318189662     
   5.50710871890666       0.885411171435190        5.86205252286213     
   5.98441867050058        6.78318546011914        7.48580979945360     
   4.00259412330671       0.919122493800418       0.155118982129774     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.859198619582     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.51055657717529       0.238346332895523       0.164637914499184     
  0.362909524815568        1.07585653935263       0.819154746758305     
 -0.168434725794791       0.149714709462702       0.144088240815969     
  0.180893191450692       0.148222259736914      -6.666217181941431E-002
 -0.148835697970283       -2.10210048680310      -0.832199772592688     
 -0.343041385053707      -0.562145802923660       0.888241127831628     
 -1.244603632699692E-002  0.949258527835371       0.236681910978811     
  0.779556711520010       -1.53343381670696       7.048551997378051E-002
   1.56449685231713       0.216124730198104      -0.992206289480714     
 -0.735010159463787       0.968072182344822       -1.09894630490272     
 -0.187565086272502      -0.275143077962022      -0.305765113590164     
  0.647001980344094      -8.447045421359371E-002 -0.175955522071773     
 -5.046374770420173E-002  -1.17088145234385       -1.21602966997766     
 -0.296804585305642       0.143199887147562      -0.127191791431659     
 -0.115965781919706       0.564938472804939      -0.548211769733356     
  -1.34410097761179        1.78196312011443        1.33690175471381     
  -1.31162481584669      -0.156463075028272       0.153105119211750     
  -1.54824560381799       1.478045860907720E-002 -0.327224693108277     
   1.42424502741006       2.763180724212231E-002  0.563975209660230     
 -0.418021752770938      -0.688878407978995      -0.497762750044165     
  -1.00992266784342      -0.791728603490196      -0.406454952470876     
  -1.15435477373829      -0.432374092631495       0.181350835198273     
  0.671842789583750       0.275760312433710       0.968041356891084     
 -0.793699483207290        1.48270464983654       8.118188957836148E-002
 -1.002063736766430E-002 -0.849957008203532       0.519798290202617     
   1.64314248067115       0.483044599913483        1.06485790790099     
  0.132692204814581       4.472358858122726E-002  0.853175037408867     
 -0.901890645973751        2.90165479664656       9.056622367334292E-002
  0.897253167473001       -1.65650790104216      -0.124965406889031     
  -1.30849926542289       -1.81365864305041      -0.572655231988408     
 -0.573891485720668      -8.874619353880260E-002  0.647152669827025     
   1.99071379785252       0.315271574270019        1.10123018456851     
 -0.157544872070350       0.223281446597410       -1.73656185450464     
   1.24194683861367        1.50346280044569      -0.977650843995523     
 -0.518887376646176       0.781829396544915       0.347896431826006     
 -1.908018094157042E-002 -0.349787134362798       0.957026776939827     
  0.331503650970343       0.774817907195875      -0.297964009692608     
  0.913737438629360       0.149289243622864       0.290533023399813     
 -0.391444415914573       -1.19106316462668       4.726477599762385E-003
 -0.762099364124009       -1.45553976393819       -1.16427418341815     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3670296621667       -14.1794313598294       -32.5316992821555     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.81206516393688       -16.5019548572005        1.11183497458651     
**************************************************
     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
--------------------------------------------------
  7.341865305507309E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19735596452717      -3.777657527377388E-002 -9.511339625450368E-002
  5.095240524578545E-002   8.16539327629599       0.106945344786808     
 -4.216937897899372E-002 -4.592971672120688E-002   8.11674109834226     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.81301010312748        2.72117386953220        2.18985342008271     
   4.03608771961585        2.42029857641388        1.74708338050411     
  5.124950669574932E-002   6.72374545058658        2.21062332046369     
  9.010890444273199E-002   2.58108239539556        6.22857046442970     
   4.16151652771511        6.68905978691001        2.06652030783524     
   4.15778254854425        2.92028387586174        5.75003289460643     
  0.177311394621553        6.51233762587639        6.14168781838989     
   3.96325806946688        6.88861690510851        6.00385617583413     
   2.27361359780277        4.73279345949623        3.92978643163949     
   6.16516830245295        4.84104828311070        3.82671989376596     
   1.93574950329073       0.635480399377606        3.91820405754689     
   6.28642372264100       0.330593171611684        3.88560938424709     
   2.11375009639003        4.59303089063807       0.104830599834680     
   6.19563518341626        4.65636222538204        7.94124828703008     
   1.99972490274380       0.557626875482370        7.88983353308956     
   6.34535164904403       0.338012716808140        7.71978581085601     
   1.92811749593105        5.01519328498684        2.12599214672735     
   2.57531915239113        2.80912218424758        3.61177908177846     
   8.10700241910953        4.13065499861261        3.98749666215522     
   6.30686860648430        4.96689943831568        1.78632396071034     
   5.49344676504982        2.95805944913244        3.46910247558229     
   4.31207689429220        5.44536382098598        4.12584892891951     
   1.70340563986332       0.456389637211974        2.07377713778386     
   1.60084729868596        6.61394948216463        4.24812755618982     
   8.13877524702080        1.00634628255565        3.90144517615171     
   6.25805085407466       0.216071787411240        2.08627723073273     
   7.02811978711599        6.59773037154321        4.16280830223888     
   3.82372581438747       0.713404374587847        3.62966517208094     
   2.16458450715928        4.08628747189604        5.74359738398095     
   1.65866667511721        2.42747939799363       6.171171921765974E-002
   7.99777837274979        4.64858188466477        7.70375722374701     
   6.26204536612941        4.21032508079153        6.10671510825092     
   6.71353631080279        2.17580357299881        7.81295846852940     
   4.37046839209736        4.63424837184462       0.111772817237222     
   2.20714934545608       0.946038793587659        5.75735735999499     
   2.33265708987278        6.64078250564885        7.89492658410235     
  0.305847719530838       0.152585749846822        7.54596920263783     
   6.02196250934137       0.407213742495702        5.73004454865761     
   5.96532914015567        6.54666103874450        7.60055090524766     
   4.06975168218802       0.657563461239726      -1.616565034905107E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.741126144174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.30172715458760      -0.605349206189855      -0.233783099279139     
 -0.977829627921594      -0.560848335221818       0.666080421482312     
   1.31418034563648       0.172635003842873      -8.516362277918363E-002
  0.349364459829156       0.333291750986397      -0.788776132764825     
 -0.616807595846388       0.760312040131590       -1.89715516981073     
 -0.121206980636880       -1.39080422606731      -0.907370794716938     
 -0.284251261418392      -0.676089026137968       0.332774186360462     
  0.352021743054940        1.04518198404476        1.40255851260437     
  -1.91226894276287       -1.62463939851083       0.412033161080370     
   1.18687636010280       -1.62880548366932        1.53916855743529     
 -0.153672218411664       0.933390491217868      -0.391548482633700     
 -0.801402065905008       0.853223654359747        1.50106901671416     
 -0.110582371694014       9.598469135771458E-003 -0.581451865587154     
 -0.736206641958122       0.549162000242835      -0.169950973147411     
   2.26994407066791      -0.795303676422093       0.917339219520407     
 -0.706291004983217       5.559726556665576E-004  0.334351019287628     
  0.439130368660495       0.580702341483335       -1.18632666499048     
  3.870372389596820E-002   1.14130799816525      -0.579647526039716     
  -1.01225602976973       0.140495331979483      -0.580816703708638     
  0.599872151473942       0.442847905546838      -8.269835262928510E-002
   1.17051335445246       0.417985449473754       0.435272597220183     
  1.092503937276578E-003  0.432906872402482      -0.292571090013287     
 -0.139227460108531      -0.856720055015205       -1.42029490534070     
   1.00831640845098       8.199297378538239E-002  0.459791734322897     
  9.619881469114024E-002  0.655979999273603       0.360712803971461     
 -0.159041901577149      -0.228645841378049       -2.60946758753180     
  -1.34398099718957      -0.641497580864561      -0.671653111272250     
   2.13015077682601       -2.39617066236048      -0.141759655329262     
  0.403940000819555        1.32747204096019        1.63864523153612     
  0.652638623848723        1.32711518546569       0.385896285891593     
   2.65298585267930       0.504987791660055       0.894293469770117     
  -1.55716416837012      -6.222874455120792E-002  -1.21323473767314     
 -0.953085380272080       0.415895747103752        1.67156863173972     
  -1.40829782789145       -1.27685453751963      -0.240671778518587     
  0.526426461668079      -0.565702117154424        1.21189972099887     
  0.396756992328745       0.469397374246247      -0.843858225237961     
  -3.45026179511965      -0.481134142788651      -8.874369766771456E-002
 -0.679144297213617       0.262588739506129       0.482513809463213     
  0.199381960965621       0.670292957612460       0.107652032628665     
  3.594175045317250E-002  0.255718450217579       0.274512514124502     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.8278856337967       -62.3130376423099       -26.3356593643740     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.61177099267636       -11.3506308240128        9.92199609436478     
**************************************************
     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
--------------------------------------------------
  7.341865305507309E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19673367572483      -4.743322960870827E-002 -0.105845601083123     
  5.099553682961378E-002   8.16452579658460       9.752548722497797E-002
 -4.213316438268694E-002 -4.589027278845002E-002   8.10977053085367     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82948304153246        2.71586811793032        2.18085289669934     
   4.03994978736418        2.41864876301871        1.74281326077354     
  5.374467409145563E-002   6.73711178691861        2.20989782008580     
  8.914350345108440E-002   2.57845041449574        6.21918484552407     
   4.15195206673495        6.67359944639275        2.05014524649454     
   4.16363436886442        2.91624785645245        5.72005591279311     
  0.179551445562721        6.52021972683623        6.14167552096281     
   3.96551592980591        6.87185697072217        5.99226372128260     
   2.28388063515119        4.75252153917219        3.90367130327653     
   6.15087412103186        4.80865265652033        3.79877548299454     
   1.92486875727947       0.630914817740543        3.91425333593830     
   6.29611160806047       0.307563090703338        3.89793713126590     
   2.11427379026546        4.55783472573299       6.722164622288290E-002
   6.19054324745101        4.64339523638848        7.90957360376549     
   1.99071972785624       0.542236238968205        7.87229558158981     
   6.33725072375006       0.340914219502367        7.70945446322433     
   1.87772781943702        5.01022753582392        2.09418238784323     
   2.54569349854122        2.81036840013409        3.52985813858378     
   8.07986296319971        4.16553602227775        3.91404175469507     
   6.34363716404673        4.96471583285136        1.75183342006171     
   5.50185801029005        2.99111687732660        3.45100537479461     
   4.28954151682850        5.44513237880834        4.11011808299443     
   1.73944104565589       0.449266429442525        2.04550074997296     
   1.57412217780131        6.59925599029138        4.26938607370222     
   8.12695736235118       0.983579264035831        3.91252150966598     
   6.31116885749847       0.220237989569051        2.02927800357249     
   7.00121238147964        6.58490419693013        4.16784888946737     
   3.79896578870223       0.751954736127131        3.55879522297253     
   2.26939488774506        4.08591425244675        5.73774089583619     
   1.62290451539831        2.41384839121902       7.441966348513647E-002
   8.01769244555203        4.62585690280746        7.72520488717053     
   6.29418217818383        4.18033605916162        6.07899818415408     
   6.70439019999870        2.17315285635936        7.76070134161237     
   4.31460892205095        4.61506875707710       7.078764791519958E-002
   2.20684571750686       0.971180957646102        5.68915837454728     
   2.32902355032563        6.63038331351919        7.90207252633027     
  0.292192140392141       0.137506642842062        7.50980106737327     
   6.05640561869414       0.397012673920835        5.71801784411085     
   5.95897125904888        6.59786928705571        7.60449423206274     
   4.11291040438697       0.627851357547538      -1.507054825263707E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.730110235862     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.35787891397053      -0.546297728404362      -0.562032752076115     
  -1.01996149950623      -0.682205279498601       0.340721568807417     
   1.12795391561098      -3.360356009322467E-002 -0.197633816086752     
  0.306811597761134       0.344559894935141      -0.730473350478624     
 -0.528674947823499       0.996755264358245       -2.20177988964343     
  0.224410446753178       -1.54462233283856      -0.753332775563022     
 -0.579598958925018      -0.898709215810267       0.380730615066315     
  0.438067013143574       0.925042669302042        1.65324029151367     
  -2.06164024293166       -1.93759374606076       0.180941870062753     
   1.36405642656592      -0.947274355674738        1.45546153537516     
 -0.104078444181207       0.888601638824849       -1.36652285859648     
 -0.722560853394716       0.763877990135463       7.566519109056245E-002
 -0.192535756425081       0.188275645326044      -0.377322148984823     
 -0.622485331051804       0.358902671860691       0.139746803331292     
   2.32847718637386      -0.725898170482270        1.18081630949425     
 -0.774746429883987       3.484387703738341E-002  0.374509165144603     
  0.664637381673878       0.627033119061962      -0.815194053656227     
 -0.156863625992912        1.39304338407798      -0.283538473414167     
 -0.721496516433205      -0.106643870715885      -0.188699312202919     
  0.158047602086540       0.387171795593776       0.200456518649352     
  0.986111325072476       0.150771218614923       0.450890250128429     
  0.227376510176757       0.401514092492877      -0.369674868129600     
 -0.414080669523561       -1.01624118498113       -1.02605837243669     
   1.24742673183685       0.238835196958570       0.246457649484510     
  0.317529462966422       0.755552810278349       0.270140004484129     
 -0.249756983226195      -0.107033571835283       -1.40174458739226     
  -1.41989046668004      -0.746759498383039      -0.803439514548951     
   2.40024155443256       -2.53237969492635       0.158640134104598     
 -0.266475628884851        1.45347169285994        1.33209831516610     
  0.735768147370454        1.23753790079000       0.178703089411913     
   2.49044796789853       0.530033445542284       0.522330017677680     
  -1.51680773875348       0.104106387784979       -1.37528938500752     
 -0.994129447113498       2.073333463685675E-002   1.70095013269956     
 -0.858038548381348       -1.12249615211167      -0.178413675927529     
  0.660726968308199      -0.489683128908143        2.06104768854306     
  0.391594638137652       0.508888434843981       -1.00698770245228     
  -3.18220623125645      -0.181447752162094       1.643218211417417E-002
 -0.861233111614579       0.361036659455938       0.589932273504749     
  8.823263476220342E-002  0.584387217082882       9.309711597721220E-003
 -0.250472490230443       0.351401479248447       0.121066596006899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.1289915669866       -56.8419460861656       -25.8685603561035     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.54645867263525       -9.64686539221142        10.8786071329294     
**************************************************
     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
--------------------------------------------------
  7.341865305507309E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19514778871007      -5.922922520921554E-002 -0.119328682050906     
  5.102645548778520E-002   8.16184270416956       8.825306722064925E-002
 -4.209997539069443E-002 -4.585412425989362E-002   8.10338233017687     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.84625723498173        2.70508348162552        2.16697308254546     
   4.04293346858957        2.41327985191146        1.73806767303192     
  5.878926703738839E-002   6.74929237363275        2.20847270674764     
  8.848021882781014E-002   2.57626722180834        6.20833286123588     
   4.14030371088657        6.65583362832183        2.02845881377125     
   4.16998740823847        2.90729309216423        5.68704953679695     
  0.180358148023584        6.52539263733825        6.14343699078299     
   3.96883818940768        6.85471668837460        5.98292073177768     
   2.28696740940396        4.76147299176943        3.87683941901352     
   6.14166620793173        4.76993757268989        3.77550354965989     
   1.91437498209645       0.631999969344020        3.90390610686360     
   6.29891209532310       0.287766949797430        3.90763139351292     
   2.11166196019208        4.52191019799342       2.793723735399721E-002
   6.18182266317243        4.62708979935972        7.87843871911788     
   1.99199192128231       0.524230896221817        7.85887650238626     
   6.32291766525454       0.340952701459641        7.70116725619792     
   1.83890869069443        5.01117511233186        2.05650914398762     
   2.51604055263876        2.83670090314384        3.44749172813314     
   8.03986368268047        4.20048419665835        3.83780849032925     
   6.38223320087685        4.96846050990977        1.71521881847000     
   5.52850900090168        3.02046688374177        3.44122401999616     
   4.26904423375061        5.44277399448174        4.09088344851531     
   1.76552157212868       0.430184358385505        2.00460102405365     
   1.56513082869291        6.58422546702403        4.29496046932700     
   8.13055935661206       0.978272321180022        3.92236756954602     
   6.35194608586586       0.225640066548760        1.95103897153505     
   6.95428623683272        6.55779779730430        4.15381340131243     
   3.80282621801967       0.754991149528322        3.48714593893858     
   2.36935634193552        4.10777028840727        5.75633622617519     
   1.59358152227728        2.41402386719502       8.598296833387045E-002
   8.07357132037853        4.60379686144748        7.75148548998666     
   6.29849335521734        4.15023142580562        6.03358956159794     
   6.68089442601146        2.17404037407845        7.72952060062792     
   4.24691719550102        4.57699573861109       2.539332868941209E-002
   2.21365522240825       0.994367519361810        5.64289315873728     
   2.33297275007562        6.62988897892064        7.89232914581912     
  0.245023909809484       0.120464334826179        7.48304914106785     
   6.07057048691959       0.392752203521058        5.70859241123733     
   5.95524489870580        6.65628178070235        7.60656177502753     
   4.14114601455814       0.602825281306548      -1.761799471462347E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.193351553033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.37202541067398      -0.611529488167493      -0.987814147548013     
 -0.929684079590572      -0.823457403887168       6.927642695240130E-002
  0.915126204924318      -0.144729895499059      -0.309247666553982     
  0.122327744018527       0.174214457774372      -0.444975747682604     
 -0.423323514176803        1.28331953681350       -2.28845934064260     
  0.538739508233655       -1.81535336924948      -0.590204898511847     
 -0.836961522787886       -1.01435061323357       0.287746851545834     
  0.520084780803122       0.843594909890738        1.69159532969735     
  -2.10132759454259       -1.93346277980183       7.341927979153751E-002
   1.43830924621183      -3.128938976943083E-002   1.32443662371589     
  0.155670217203058       0.693327206274785       -2.06756631612542     
 -0.672315228928760       0.704704326299519       -1.07158330794944     
 -0.336014688412986       0.422637790414593      -0.206011260511532     
 -0.234317038572774       0.242101848190712       0.254501203886072     
   1.61121998628029      -0.637102425412618        1.23574225116456     
 -0.779406975166324       0.208588032716302       0.578275637758597     
  0.865469385661390       0.679933347258852      -0.448492162184299     
 -0.190345279884512        1.40582238170208       8.427633624301691E-002
 -0.321850777656102      -0.287437255508802       0.217664476741700     
 -0.325022575118161       0.222403750195807       0.550808457473656     
  0.602839544889847      -0.370604356167434       0.284302722647026     
  0.497082579338387       0.281652037503167      -0.501563610804133     
 -0.570762364920843       -1.04902013127385      -0.605524578558753     
   1.30334835043127       0.210013849853615       5.107741268026626E-002
  0.244309173371818       0.738489880276079       0.177937324733745     
 -0.243853369818973       5.439864315242803E-003 -0.307462526969413     
  -1.29063987417223      -0.619568546570251      -0.730136828474965     
   2.30914068124248       -2.43465174649561       0.425847854437771     
  -1.00288428980523        1.55856462635935       0.845249823097966     
  0.862968739925942        1.03161007784358      -1.236762156047467E-002
   1.80128916785305       0.496531835530384       1.506839491036152E-003
  -1.18463482068377       0.364966843247366       -1.24589693062209     
 -0.799955347175810       8.570641185891033E-002   1.53669919700104     
 -0.344368539599684      -0.938600588407040      -3.127197171080011E-002
  0.751733776585365      -0.356051371064882        2.59055093962410     
  0.341573690681995       0.355728496096104       -1.07537396939278     
  -2.02470622641689       0.274417855606250       0.257790229851767     
 -0.942816390160962       0.450911298442059       0.504164077421003     
 -9.605166605858557E-002 -0.131417095366034      -0.119404388312475     
 -0.583376964280374       0.455856670965042       2.100938721727587E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.6825663726199       -45.9545343116051       -31.4422948989684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.95857222164509       -6.99507528289559        11.6233366038706     
**************************************************
     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
--------------------------------------------------
  7.341865305507309E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19265218463873      -7.195200088431879E-002 -0.133753746262680     
  5.104267075358743E-002   8.15640075924660       7.845766681433272E-002
 -4.207127917195509E-002 -4.582286913523027E-002   8.09785889626381     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86405899962971        2.68980193825298        2.15032148781382     
   4.04431478976073        2.40421288573092        1.73221559807965     
  6.313389825261671E-002   6.75919465568761        2.20649618342049     
  8.841313361054184E-002   2.57417728889534        6.19719571804252     
   4.12522174911673        6.63683542422044        2.00145512536520     
   4.17662696264960        2.89407831658069        5.65189108979342     
  0.180383307271752        6.52613699840671        6.14506825991977     
   3.97266526852239        6.83574428432705        5.97517742543091     
   2.28043730761933        4.75884070415954        3.84846773423907     
   6.13314852946491        4.72928749685558        3.75599096606981     
   1.90566396929127       0.635096401559033        3.88386589969281     
   6.29721666564371       0.272444212673856        3.90986080764455     
   2.06404445107242        4.44019361873930        8.08640517205328     
   6.17011814174831        4.60784594090552        7.85071033875164     
   1.99971489815802       0.502373670099917        7.85147211658930     
   6.30503759457290       0.339207897961093        7.69680861277213     
   1.81636604161197        5.02008393146856        2.01743303931885     
   2.48447724904630        2.88393721668483        3.37178950207945     
   7.99065742552168        4.22898974368459        3.76293277479647     
   6.41612504994974        4.97299327727001        1.68727151419968     
   5.56621269106328        3.03702436679910        3.43938469032408     
   4.25229807171618        5.44090672175471        4.06643953705628     
   1.78335916854923       0.395592617559784        1.95848874571801     
   1.57642218565032        6.57065808592404        4.31617210311589     
   8.14629700256060       0.985843691041708        3.93189871330448     
   6.38567921439467       0.236899777609580        1.87116432959187     
   6.88913910793659        6.51908877461259        4.12129751296210     
   3.84440275496412       0.722427547700898        3.42699567060382     
   2.45330603641626        4.15214574701682        5.78878107404045     
   1.57260966265502        2.42654771219273       9.745196920600542E-002
   8.14689017962520        4.58069595010889        7.77178678651546     
   6.28203487623282        4.12315571046994        5.97225414271665     
   6.64495182926987        2.17864497733592        7.71705508832000     
   4.13534789699494        4.48060368563745        8.07352821129287     
   2.22982669984263        1.01506138629145        5.63025704700001     
   2.34408509232342        6.63409069904059        7.86797757787639     
  0.172321186993455       0.107411259022965        7.46369091643541     
   6.07031300064790       0.392303416702499        5.69672901463034     
   5.95266773343624        6.70539538236940        7.60336364842881     
   4.15229681760859       0.583791884537492      -2.090770391537297E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.811801423828     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.30484463355135      -0.660202597891931       -1.45430340975460     
 -0.745866277605486      -0.956584994152829      -0.184500153824223     
  0.659036747632889      -0.276405911772103      -0.455367292653482     
 -0.117520771704203      -7.795456160596552E-002 -1.091417302071947E-002
 -0.329226298882079        1.50900204660459       -2.19731830140138     
  0.689562962232348       -2.01055231300284      -0.371312476989856     
  -1.00784003416011       -1.04140321445855       0.148588149540683     
  0.526598528515458       0.750195487556472        1.56271614211549     
  -1.95339055301155       -1.54212958373536       0.128271279579592     
   1.41387043026188        1.13690141101880        1.26152466461767     
  0.732504360194020       0.590790935871961       -1.96021481433752     
 -0.662544084884413       0.617705411973200       -1.71957786185012     
 -0.419585397985975       0.653239052653314      -1.400277254463098E-002
  0.144353555120644       0.162942096445204       0.224045064278230     
  0.800974168302667      -0.406698615433808        1.11126860635508     
 -0.686772521185321       0.676807687593912       0.774191725898828     
  0.997934139083089       0.728870702337215      -0.224426424859858     
 -0.115406492429458       0.883284448952768       0.414553245198590     
  0.250130015032488      -0.401705128382390       0.577838211998207     
 -0.746211016438243       1.702087618047871E-002  0.594203590866789     
  1.100572156204061E-002  -1.29140716224940      -5.108788976946296E-002
  0.660769672386083       8.630886740426291E-002 -0.640779959903555     
 -0.601458508243303      -0.935716170117281      -5.934034985030665E-002
   1.18414641953004       0.227979927848377      -0.105000912177166     
  7.822707284810228E-002  0.601786423911919       6.871270451384505E-002
 -0.155646709898737       9.203262470369671E-002  0.400596518663259     
 -0.937584356496074      -0.160607426222040      -0.486013795527770     
   1.74131760637248       -2.13747009063477       0.602547212792583     
  -1.58168397583887        1.53120127817766       0.354455778531681     
  0.943406241824117       0.626416372377125      -0.150700188034033     
   1.20871689167994       0.468317814030389      -0.458756490462892     
 -0.835858196267837       0.637238501964388      -0.874170133610616     
 -0.526851526576471       0.313657997426870        1.27277925387615     
 -3.989344887145131E-002 -0.802414338511229       0.212411545381158     
  0.680775480440864      -0.312996758170852        2.17871836659643     
  0.244148261085128       0.263526702203755       -1.10401656677257     
 -0.743048088969247       0.616279952846054       0.474428136901831     
 -0.956914502163323       0.524709862264823       0.415722075224135     
 -0.320164297425112       -1.24338040454161      -0.254465692953433     
 -0.785030210491809       0.554683995874972       6.553644413253616E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.9224231578317       -33.3706646970038       -40.7501813760288     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.90461970054699       -4.76114842924485        12.5927142835831     
**************************************************
     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
--------------------------------------------------
  7.341865305507309E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18684296946596      -8.329668178052578E-002 -0.150288512461558     
  5.105256128635228E-002   8.15009867519871       6.883656089038542E-002
 -4.203811830968861E-002 -4.578675124478407E-002   8.09147610998207     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88022850444668        2.67420639820341        2.12973590649334     
   4.04164997150708        2.39366133811078        1.72435521804758     
  6.685426206289537E-002   6.76709275408928        2.20197488897977     
  8.920231392086886E-002   2.57062404606014        6.18563075472838     
   4.10800218183923        6.62022865397121        1.96892201219926     
   4.18307849656002        2.87685838550389        5.61286201709026     
  0.180040120654644        6.52453553505068        6.14601481550261     
   3.97632768828719        6.81705643578048        5.96801919839092     
   2.26620710011584        4.74783154414684        3.81897527334149     
   6.12648272463577        4.69600796746229        3.74200357104132     
   1.90104894378330       0.638865230900881        3.85655347466501     
   6.28701120806559       0.260816819464912        3.89689349742685     
   2.05593592819542        4.40652159856311        8.04060764459763     
   6.15712289421504        4.59064039508129        7.82410136758159     
   2.01049918634599       0.479393736190515        7.84686707943367     
   6.28307186442022       0.337943719693479        7.69260656601064     
   1.80632905223893        5.03960567388125        1.98028402642164     
   2.44623034704454        2.94851138711850        3.30618366716395     
   7.94106447516648        4.25166017932336        3.69398717474192     
   6.43744543493912        4.97734866342309        1.65956310047525     
   5.61060654420265        3.03226997798219        3.43962814908197     
   4.24514729677354        5.43749735757652        4.02665695183754     
   1.79614024577646       0.348234996103902        1.91582558645000     
   1.60405229502707        6.55992833188385        4.33783482880362     
   8.16426205055470        1.00177656293683        3.93697711521774     
   6.40922348292889       0.256431568440332        1.79779047568128     
   6.80721378319593        6.48330417907332        4.07831087820003     
   3.90817541280457       0.660117502945439        3.37583764670481     
   2.51079570545186        4.21742339093656        5.82323018315491     
   1.56197886728688        2.44516447389616       0.104936809347073     
  4.239522632590247E-002   4.64854599507352        7.92603308414997     
   6.24644439686763        4.11050230926891        5.90497700944005     
   6.60099797300550        2.19460406465732        7.71944657058328     
   4.06938681032202        4.42211352145270        8.01501116649848     
   2.24725509820192        1.03180878177779        5.64711335375150     
   2.35746410306395        6.64793440637687        7.82644856978199     
  9.363253499599621E-002  0.101947254109547        7.45494367669493     
   6.05050484369481       0.401878799938558        5.68957027575197     
   5.94306183908386        6.73244348635703        7.59308738871227     
   4.14553523975623       0.572962944611748      -2.153029464898670E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.343220679977     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12175389710318      -0.615365301094370       -1.81676965986916     
 -0.462461372731047      -0.998622342124115      -0.428951812275244     
  0.367883594704201      -0.489429166693019      -0.541270946794248     
 -0.344673229064633      -0.247339798393271       0.387188205209397     
 -0.229185397078573        1.55153906562833       -1.98797684884868     
  0.563661194857437       -1.89839621365550      -7.268760605568426E-002
  -1.06864098139169       -1.04288208039358       4.122474468452748E-003
  0.503094774062970       0.583963007470477        1.24254728258990     
  -1.73711445748194      -0.610916349460493       0.380179968979053     
   1.16155595073422        2.12325521833177        1.15354612172137     
   1.25573152768207       0.464805524193025       -1.22544028131909     
 -0.749652983722404       0.625826019750771       -1.81182305115943     
 -0.342259155286179       0.872900918282846       0.144513272038900     
  0.303305492249321       4.646291818344363E-002  0.170123738966727     
  0.281724956602194      -2.863943453825923E-002  0.902636630305980     
 -0.638995484403025        1.25476111158219       0.841188575468425     
   1.07028508259254       0.804391206674040      -5.482102174946411E-002
  7.869022905617132E-002 -0.252118922884865       0.583862700538419     
  0.988448125289715      -0.486800367829766       0.871891785397506     
  -1.06188936566835      -0.155690779532528       0.615196617185947     
 -0.610927750791063       -2.22648490073919      -0.431022644945939     
  0.603696739383993      -0.164547853140804      -0.684993738889501     
 -0.523066456953532      -0.648877226844609       0.435432856737066     
  0.942959748379488       0.334563547694805      -0.267861571004690     
 -2.087788701446647E-002  0.386393747010269      -7.282097873673576E-002
 -2.604636800366593E-002  0.125565737038973       0.764897404024120     
 -0.393411611816127       0.390138620628945      -0.196741961135772     
   1.00495228188050       -1.64881650561941       0.710192040347485     
  -1.77604223254272        1.17859209579779      -0.176782799114405     
  0.961226332730746       0.197580706421906      -0.186518712757423     
  0.515667182655073       0.476204743772152      -0.880523483865210     
 -0.457053863788916       0.779121365199221      -0.597002366376103     
 -0.290796095661234       0.499127451725307        1.00194207955638     
  0.330562784744505      -0.698777024284111       0.535282301977329     
  0.513894051852688      -0.322806376529353        1.19996622767118     
  0.109789138675294       7.643610800619317E-002  -1.05135787650538     
  0.244378325718311       0.778725750655587       0.576289337098711     
 -0.910472645483271       0.562534038519139       0.270559114554349     
 -0.495840527435616       -2.20811908412272      -0.336377543236305     
 -0.791811436412659       0.621678516053558       4.166360067364758E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -61.0956400242464       -22.1616597333839       -48.0921305083789     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.393256620084020       -2.57976337017284        13.8866150661084     
**************************************************
     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
--------------------------------------------------
  7.336384655899544E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17943590373250      -9.404893626696896E-002 -0.169380483249940     
  5.106416215351867E-002   8.14462450790126       5.989609028888883E-002
 -4.199980182027245E-002 -4.574501798840173E-002   8.08410097115121     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89879044368239        2.65796908717675        2.10335484235598     
   4.03643111410460        2.38230083449199        1.71453415466788     
  7.155397927299079E-002   6.77354862490326        2.19486791525864     
  8.924297791671522E-002   2.56551875293540        6.17439462987557     
   4.08821057138744        6.60754563611086        1.93251072013499     
   4.18780554635315        2.85711817798844        5.57148121591707     
  0.178019221388679        6.52243666170265        6.14602267576223     
   3.98200063988282        6.80068204152395        5.96068510106376     
   2.24155491023377        4.73533067813165        3.79057108309126     
   6.12372330477766        4.67279523565947        3.73155346959244     
   1.90283261016808       0.642687051547380        3.82433574949517     
   6.26988171044844       0.254678837936772        3.87256419366990     
   2.04618660333093        4.37808528462680        7.99462898805461     
   6.14697607413422        4.57492547995400        7.79735349393412     
   2.02160298740433       0.457558822728284        7.84425450307418     
   6.25762547449789       0.342017784617992        7.69145133303397     
   1.81013949231170        5.07317563465566        1.94650702926138     
   2.40677016102901        3.01663879644150        3.24828033042644     
   7.90395472087715        4.26562881608452        3.63477269262820     
   6.44382692689198        4.98385831001267        1.62922021358570     
   5.64583157768570        2.99582448038379        3.43169249711224     
   4.24302284045258        5.42583652852984        3.97392077003730     
   1.80195638996303       0.289802796688516        1.88123851512570     
   1.64154505601252        6.55212864675586        4.35594377297156     
  7.944392542572539E-003   1.12100363445829        4.10865204332570     
   6.43349034199664       0.280338530824517        1.73621252346953     
   6.72067024163068        6.46325247745792        4.03345141975719     
   3.98302399449462       0.573137274642778        3.33573964486966     
   2.54070030929012        4.30004129324427        5.85471700643021     
   1.56579378876478        2.46554313560853       0.104206372865028     
  0.138969492629812        4.65005227287285        7.92471963093817     
   6.19927372359712        4.11217376412365        5.83444891374403     
   6.54799979761291        2.22016633168507        7.73273769757654     
   4.00777478733362        4.35797953434439        7.96257881024389     
   2.26220128385923        1.04106291024403        5.68470653877587     
   2.36892910191856        6.66972726662822        7.76977300394888     
  2.034622225921837E-002  0.110286732288623        7.45230875084867     
   6.01300703821003       0.420412296504237        5.68461921227172     
   5.92507890563805        6.72853383367651        7.57826064367216     
   4.12359862508338       0.572062363236879      -2.197423252055337E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.761455592801     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.848226727035197      -0.525996559509333       -1.99368438446612     
 -0.176384116076194      -0.935393060776497      -0.662107375966742     
  8.220494442913245E-002 -0.732430721603489      -0.548041382435463     
 -0.442841603686253      -0.375147843974512       0.656165340209891     
 -0.146730636153500        1.40081258708340       -1.70077626948518     
  0.205367852057862       -1.53691273113697       0.271000225143986     
 -0.936270106122654      -0.970301324586942      -0.140143783296802     
  0.421855645036406       0.389439886807237       0.758245185084356     
  -1.44564663260254       0.802815365218361       0.823859169029765     
  0.547033906970144        2.30619692924315       0.878036111830936     
   1.56243047969110       0.208373804969758      -0.280238484517522     
 -0.825477494185504       0.805579787473541       -1.64816941886668     
  9.755315617664102E-002   1.00495765640179       0.302423801127309     
  0.242161624474888      -4.212880546487464E-002  0.102696840656308     
 -3.786241315301352E-002  0.465566906054225       0.656198835836281     
 -0.719990719459386        1.36810877004760       0.706328224806206     
   1.06015781102524       0.854372221591971       3.585464733667096E-002
  0.307237271075933       -1.79395062998062       0.523888456484523     
   1.65935733098640      -0.502645502033738        1.06009907097802     
  -1.18629173048931      -0.316766346435793       0.692811652439294     
 -0.847720823563324       -2.28401187045231      -0.599320418244823     
  0.448295011641860      -0.454916180227802      -0.628454240842137     
 -0.352665234439673      -0.245010420929765       0.679001727124739     
  0.571765205866360       0.496061171765695      -0.375401809194161     
 -0.195363310843138       0.142604283067639      -0.239839075535866     
  8.204879067330739E-002  0.147551764309105       0.812626604634850     
  0.170763657286123       0.614624293525108       2.104416163566505E-002
  0.366564495265261       -1.06324873343739       0.707801072167866     
  -1.66256806239969       0.561261875998637      -0.759567065351213     
  0.852366688261697      -0.234157482740337      -9.852252172195007E-002
 -0.363296656824966       0.522443932902178       -1.20293472227174     
 -8.243932436762691E-002  0.802577337550382      -0.374521719251461     
 -9.704961225636785E-002  0.625445042533972       0.762315824926862     
  0.674650262148439      -0.651612454349504       0.873267914263481     
  0.360452524945401      -0.282993307426999       0.228650164038935     
 -5.745057099629311E-002 -0.163608741395674      -0.914501193540579     
  0.825944536843258       0.783522786468267       0.580269813775500     
 -0.824556208202612       0.596334856469526       0.293065420253188     
 -0.503844549768332       -2.41911123919326      -0.342173310879687     
 -0.491470548570514       0.607186178774386       0.102387870957157     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.4739381677917       -16.7211401270110       -54.0248849568998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.97905180512429       -1.03869887075061        15.5888251999513     
**************************************************
     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
--------------------------------------------------
  7.336384655899544E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87769110134672      -4.319013648448754E-002  0.164349858497232     
  5.250968370135560E-002   8.28586689101638      -4.759499924696906E-002
 -4.137924954469500E-002 -4.506912968104326E-002   7.96465737765379     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119946141461971        2.63812969784274        1.93715457593607     
   4.08903350899182        2.67797063248671        1.75811595167406     
   7.89274665297277        6.49102663821296        1.92833469695301     
   7.84861410781830        2.50547947809834        6.10895274693561     
   4.11005871744524        6.80208961466204        1.74326085599174     
   3.91860402765251        2.30649718132394        6.06977885670447     
  5.528886682204563E-002   6.73784356430005        5.75236444841185     
   4.01340294181687        6.63561037526323        5.45887599290939     
   1.98273784565609        4.67847399754823        3.90882734891400     
   5.96967586778473        4.41508119269593        4.01059806522796     
   1.99992577062388       0.460854905105152        3.77108349459947     
   6.01979919992515       0.625539043085966        3.80422593178637     
   2.08193889159411        4.54015851088146        7.76936208035259     
   5.98465978522982        4.54912546418720        7.84258337165652     
   1.99122314820159       0.348620857761411        7.77472856971902     
   5.90667846229828       0.526947514727354        7.94704244645211     
   1.64367892124133        4.94040969764054        1.90240831685315     
   2.34763232886644        2.73073083039470        3.59674147504481     
  2.329877266091529E-002   4.03072063692697        4.28534328920387     
   6.35328542429358        4.50283199237324        1.98086711440772     
   5.26999562454449        2.45272040734445        3.74568102055954     
   3.95092661185897        4.81072403769245        3.30875175182953     
   2.07100034049332        8.16591099291477        1.77218704636581     
   1.77716898604842        6.57832837348876        4.28095170609324     
  0.100027672410836       0.977368936388920        3.77948594596158     
   6.06425327179364       0.281377649409235        1.87680956017107     
   6.15275105781500        6.28574223047656        3.90895427740202     
   3.65756920810945        8.00358180879807        3.76707202797718     
   2.22987856563711        4.16433867444910        5.81121132974939     
   1.86371058094240        2.36402742782561       4.345151706715186E-002
  0.106706969117025        4.90767006313173        7.33335183172604     
   5.83281059779186        4.06751440258454        5.78924328958962     
   6.24832272230842        2.52701250611137       0.276472224669260     
   4.07913541502284        3.99030292980784        7.93714713005842     
   1.86396510087481       0.647278624831604        5.86020662999402     
   2.50577177379515        6.81646647984976        7.37671088478403     
   7.68275822411030      -8.316091640259926E-002   7.75956868824733     
   5.69199832729293       0.715221151412121        5.77572406520132     
   5.67664804616326        6.41882160116886        7.60425511778114     
   3.96926397959390       0.889710557823455        7.90884664202887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.258553388892     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.421795798089576       0.320654866206480      -8.194969259516506E-002
 -0.687611104124769      -0.312405983966661        1.27803656868686     
 -0.158372098032448       0.642123421043967      -0.601014267342461     
  0.884029089275033      -0.640968065187974       0.468088022579824     
 -0.592883284581284      -0.519564738437762      -0.527365940386181     
 -0.485330669555421        1.20314517113888       -1.56224715788743     
 -0.545666951446642      -7.871225811051642E-002  0.916061637029251     
  2.280395170770123E-002 -0.813227666307319        1.67376537280126     
  0.816743619014802       -2.46518572040188      -0.463424530073997     
 -0.660966794638436       -1.06456439850266       -2.38647719414698     
  -2.46744826793576       0.969952258270174       0.190133758592192     
 -0.797574433683967      -0.497686489481387       0.877350824018298     
 -0.277199682920159       0.359848661985495      -0.325503857418692     
  0.182726297621844      -0.736131045113542      -0.246709992904330     
 -0.360295704763915       4.988328736528153E-002  0.445576995025582     
 -0.388702811504926       -1.10742635315166       -1.54751565089521     
 -8.293160426971638E-002 -0.357561407965324      -0.617291319427094     
 -0.510264447331476      -0.467619385403076      -0.810342066363598     
  1.029973106084101E-002   1.06656132023372       -1.96520719555422     
  0.424699518327217       0.223239320717731       0.556082649430952     
   1.15279244732554       0.765407840951721      -4.339675919630583E-002
  0.341113119132410        1.32010566648849       0.867396970744224     
 -0.539922307049367       0.315781022356913      -0.209237715772317     
 -0.844673554345373       -1.23683588229776      -0.334307108497427     
  8.189123726145354E-002 -0.202613428197899      -0.229583835293759     
 -0.518782342023137      -0.678117814865045        1.07592179633818     
  0.726002705972925        1.52004840378466       0.802791388897405     
   3.93204779097618       0.733399305614073      -0.591727047530666     
  0.426466402414093       0.648422525576105       4.032673628896478E-002
  -1.28010167257627       0.114411601932471       0.747043317788622     
 -0.549992154650536      -0.119891508154518       0.782026902898322     
  -1.06300253843308       0.302856874356334        1.26849259474105     
   1.22514980068455        1.12908952361412      -0.674672796598504     
 -0.453017026048403        1.56464009773625      -0.139290088692786     
  0.328642243274143       0.404333558204164      -0.899989295480169     
 -4.194355515568553E-002 -0.763080449249656       0.279063745725991     
   1.11812117593576       0.153802622361326       0.363554261927391     
  0.761879822399726      -0.892496728309065       0.474747214533293     
 -0.558351891857910       2.207046048819114E-002  0.295462773317416     
   1.00982415499667      -0.840722735935533       0.863963556986801     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.16744351574978       -30.4946456945621       -9.82759817230460     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.58696358195159       -3.09248511086395       -8.31010343067955     
**************************************************
     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
--------------------------------------------------
  7.336384655899544E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87658045025655       0.106362180872867       0.234847515133572     
  5.231402082448906E-002   8.20463108163147      -0.108983051169485     
 -4.206768854000379E-002 -4.581895832000174E-002   8.09716777319989     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.549627845604283E-002   2.67144400887086        1.78856066102596     
   3.97386787993448        2.59633040359502        1.92973102395326     
  0.196126202544089        6.35739231795510        1.69917668033556     
  0.212254358405652        2.48482301323194        5.91496928298980     
   4.16371850707789        6.63756489493342        1.90425691514727     
   3.93924603968904        2.27753603113570        6.34921679737041     
  0.128422166784374        6.73145138886852        5.73372522121358     
   3.83990085083195        6.29138365329687        5.74791368482806     
   2.10394504092125        4.52163616631826        3.72716883011458     
   6.03171857467093        4.72691307422474        3.93528705906815     
   1.98534954272548       0.357855590091947        3.87745978614919     
   5.90620227728902       0.434459167369645        4.04047890703447     
   1.98777803451576        4.62798213134038        7.80777053466669     
   5.90802853528185        4.60782110408086        7.89276875096081     
   1.90228272901691       0.378252392199530        8.07451723772687     
   5.98945804416642       0.129804054391329        8.16599417313371     
   2.09537367562681        4.77108664891791        1.86154337059554     
   2.04042636687880        2.64785623673822        3.45743873993729     
   7.78371936772867        4.29467394823830        3.91154900458290     
   6.14073494407383        4.82284612651737        1.88779856069456     
   5.66789486643896        2.50027314158396        3.38480779116681     
   4.17079727661870        4.71960814871777        3.73182043842730     
   1.82223650789322        8.11489221633784        1.91955535564143     
   1.85777998659189        6.43238568022123        3.98819427111248     
  0.205504107104375       0.615482907273742        4.34187452193642     
   6.29535488259253        7.96935974239493        1.82210220582285     
   6.31247864250752        6.78046177671993        3.80320104455347     
   3.75412761642687        8.02730572654268        3.88496550684003     
   2.12171604210473        4.09713627912472        5.74432213181273     
   1.58485744369694        2.32745821993045        7.86454071395085     
  1.894544888215099E-002   4.91478401160609        7.41648516241164     
   5.63599791549120        4.56619954122887        5.88792675738831     
   6.39108847373428        2.57105523513547        8.22193745342304     
   3.93752543472000        3.99608060570226        8.11433841965690     
   2.24085595925724       0.988238992242411        5.75201790103857     
   2.31257969418136        6.72670800798217        7.64203626005932     
  0.147707930895762        7.88716727206795        7.65082624724748     
   5.87345962500912       0.341920063549636        6.22016647028451     
   5.27925141791448        6.41938563706671        7.86201586342335     
   3.84854449914471       0.772452536288672        8.15895383444548     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.731285679212     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.381088281004754      -0.458489531780957       0.427212655730554     
 -0.258722711107952       0.618004980830782      -9.558310247124642E-002
 -4.478678229223869E-002  0.767096215123934       0.369056150552886     
  0.255455892218756      -0.129329327919002      -0.388618091293373     
 -0.533002224066603      -0.611511078652337       3.074501617508585E-002
  0.544402103654432       0.443440168037449      -0.649685113833219     
 -0.745553601075235      -0.467033360806604       -1.13015860100003     
  0.812354993002656       0.773804572567174       0.142091920502575     
 -0.684431036202435      -0.645193829357510        1.36265470813233     
  -1.26784442042260      -0.821369939038225      -0.486870258981864     
 -0.638331670575529        1.03250031315700       0.732405140628697     
  0.341772732496513       0.773353437685684      -0.171488309945909     
  0.375380158384140      -0.630421446259155      -6.710070133467894E-002
  2.641230966210211E-002 -0.526758738615444       0.681821086574884     
  0.644485917875206      -0.385081558182298      -0.534920526371522     
 -0.346500765423012       0.851950666515991      -0.970247002153711     
 -0.382955694083320      -8.599053049817337E-002  -1.39254359169688     
  0.581912834415863      -0.564091575775191      -0.958372667603744     
   1.83322084822198       0.139267972278052       0.549006694591588     
  0.183035805913102      -0.150987316192559       -1.06350520034560     
  0.864485144727864       -1.44713313062558       0.819474917439248     
  -1.40763266781552        1.00568510617577      -0.330073431932405     
  0.313101357238773       0.805033783428193      -0.624396415105656     
 -0.725888159444498       -1.05951805129079        1.11274782566974     
  -2.12762132686110       0.244384348310813      -0.414697685984463     
  -1.19072810527181        1.90961555019876      -0.838817061879974     
  0.223907458053808       -1.79833682207716        1.71131495581816     
   3.78072543720624       0.197092698231961      -0.612495329203137     
  0.435024371249906       0.917411419375023       7.285736235883011E-002
 -0.436110252622190      -1.918593236456692E-003   1.41505539157898     
 -0.329261384325893      -0.363943998966359       0.817313540729696     
  0.407033818092135      -0.320795359502343       0.630544603021518     
 -0.125876444121310       0.523711072431807      -0.489305841531410     
  0.245433386907320       0.135745681806459      -0.272372011513005     
 -0.740038459368496      -0.928002254301082       0.193470162412790     
  0.704275739343086       -1.08144665275002      -0.694757884711995     
 -0.639694745646811        1.30581581112147       0.543408692770420     
 -0.202082426239069       0.291697692093745      -0.285907343644542     
  0.246607736203498      -0.361901187473504      -0.392332426961190     
  0.389283875228254       0.145136164724291        1.26086037539052     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.3067381385724       -27.0765449877654       -18.3326395164547     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.23957037734384        14.1098842569860       -17.2143912316934     
**************************************************
     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
--------------------------------------------------
  7.336384655899544E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87811013562773       0.113550883037420       0.235005588316267     
  5.220923219544753E-002   8.19599231305327      -9.923463894633408E-002
 -4.209218976334658E-002 -4.584564437218237E-002   8.10188375648610     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88450568234771        2.77297810217102        2.00917350250387     
   3.98407155687230        2.58678562206333        1.93518428691643     
  0.206297725975566        6.34804286930014        1.71421336196217     
  0.224816130528180        2.47400994099123        5.90263729140964     
   4.15891906007153        6.62429256879453        1.91732076074218     
   3.95414959571992        2.27825976707748        6.34738793413864     
  0.134370237813551        6.71963458085030        5.72866935099590     
   3.84305854120274        6.27683067569482        5.77903192500425     
   2.08306425941417        4.54749931981984        3.76252418068301     
   6.04589503885031        4.75124205987015        3.93552912903542     
   2.00846173100246       0.336802481217008        3.92407125526253     
   5.88253509607160       0.453735591913203        4.04764007558311     
   2.00958769656371        4.63159243980460        7.82722430847448     
   5.89658970883820        4.60191235602506        7.90981657607340     
   1.93834313496201       0.380876659506367        8.08175136331421     
   5.97260057332879       0.140582516676177        8.17498138705303     
   2.10079925151742        4.78350958030006        1.85990979305578     
   1.95795938075032        2.68104261632565        3.46531927252030     
   7.75074750563558        4.27338381859875        3.95318066583727     
   6.18715990827575        4.83334190618533        1.92889094772784     
   5.70202944595763        2.44535067832832        3.33033325079853     
   4.16597798825388        4.71399410494039        3.69972425667312     
   1.85940348267469        8.09275910276971        1.91169190578839     
   1.89112394824250        6.43350921306506        4.04467554457980     
  0.224514247372535       0.567106055229667        4.38840012817969     
   6.28977233751343        7.93420199324772        1.81840409067960     
   6.26391773159302        6.73513627491662        3.78774182478225     
   3.77336545827628        7.92567313041157        3.88436285316552     
   2.07336394115343        4.11776315182860        5.74453080729161     
   1.56803846243450        2.31038230729380        7.89951030313591     
   7.86782100809040        4.98475864465733        7.64848233285448     
   5.67896425397536        4.59791391955960        5.92492857870635     
   6.33293635198580        2.56209745519858        8.24384977426105     
   3.94732374811863        3.93776168209350        8.11087793553085     
   2.25642676942939       0.971445018673445        5.77233218817899     
   2.30000279153663        6.69399771350032        7.66926820349352     
  0.125170656798927        7.87833526122389        7.65890996826292     
   5.85841450045510       0.336650147740993        6.28296597306047     
   5.26976627754277        6.48999727152528        7.81567298525975     
   3.86103922830676       0.778079624946326        8.19191843279687     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.514308216036     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.312798304941948      -0.418994212832911       0.399843329601254     
 -0.525992680286291       0.604107663798326      -0.102526548892438     
 -0.126049178245626        1.04748848478135       4.086822930811640E-002
  0.157680463247661      -4.938102249894553E-002 -0.209244759109348     
 -0.398609440187423      -0.520340665104442      -0.123426334784458     
  0.634909271046919       0.266039925532851      -0.348313642350755     
  -1.02616583750230      -0.499256666133010      -0.491079269619214     
  0.948591995316440       0.883684476989322       7.977723194314122E-002
 -0.460836079085870       -1.12477112303662       0.648698900714288     
  -1.94644644399891      -0.562107010567851      -0.238588650629564     
 -0.520383560255546       0.848697171093233      -6.924102160056385E-002
  0.458268871186389       0.210510419923278      -0.153246612355726     
 -0.103244164466988      -0.710329471402396      -5.413124636490883E-002
  0.317813686950125      -0.187702311695813       0.561937406394519     
 -6.982808424451785E-002 -0.680377030993633      -0.492344614537582     
 -1.263971656283859E-002  0.744648094406114      -0.661826381512301     
 -0.380082618445799      -0.119486652387426      -0.839106317819803     
  0.851799709895776      -0.735240898927795      -0.803430741110059     
   2.45067344817644       0.134653419519170       0.583212280109796     
 -4.748696084039091E-002 -0.331801619164456       -1.56890343265653     
  0.696013625243389       -1.11002187314516       0.997451398752033     
  -1.28541992553267       0.609887734665109      -5.085521587689008E-002
  0.286183017451168       0.900424469663222       8.813735655384231E-002
  -1.07930709417501       -1.13573799169726       0.926770651978183     
  -2.10524453034401       0.273895366884334      -0.504132938932415     
  -1.12272129739235        1.94025473383843      -0.774943208435176     
  0.426685155693933       -1.42573331192062        1.85098979734608     
   3.31374998259551       0.885062905791217      -0.338677018703057     
  0.719840028197511       0.774193275984185       0.104362170314461     
 -0.335993301762499       9.795524486998231E-002   1.14474462199424     
 -0.245922480971120      -0.301873243083855       0.992615085184399     
  0.111162739128266      -0.536558795444930       0.143158040445580     
  8.603146489321279E-003  0.579311554775080      -0.479147748917880     
  0.334604604450833       0.560909980548785      -0.272131541806161     
 -0.409216740548157      -0.775270206806724       0.237423269023801     
  0.746132994603654      -0.848215356350785      -0.773344308215784     
 -9.397514971056134E-002   1.30517750393808       0.530209165950255     
 -0.271308829354316       0.611173272560417       -1.12256169581899     
  0.156804571310437       -1.47619307601216       8.795293369339321E-002
  0.246478533191767       0.291396942724946        1.05142297303458     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.6256335543874       -19.0125377792237       -15.8160342401887     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1709955870207        12.5409667729507       -15.8049460639730     
**************************************************
     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
--------------------------------------------------
  7.336384655899544E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88096757035938       0.123702046872583       0.235495988330661     
  5.210592633953112E-002   8.18878340630046      -8.802561787082486E-002
 -4.211361812639071E-002 -4.586898355023174E-002   8.10600827714993     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.87785229109127        2.77078290295049        1.99736405081459     
   3.99383260131673        2.58024365153686        1.93921989112215     
  0.215244424063041        6.34154845846496        1.72985139684462     
  0.237868149637859        2.46253635849088        5.89032242046740     
   4.15277345214172        6.61404531624483        1.93194259739620     
   3.97089448328247        2.28228984436291        6.34407317789731     
  0.136194093922768        6.70642224344267        5.72293718755044     
   3.84864987996604        6.26734818803548        5.81123988276596     
   2.06075194034565        4.57110978350180        3.79873884051335     
   6.05089462586988        4.77433206317210        3.93503270932621     
   2.02811218772399       0.317915025842026        3.96777044270298     
   5.86176699673537       0.475573659027253        4.05283723549038     
   2.03101290811842        4.63525267556674        7.84584459849309     
   5.88987128038157        4.59568692198452        7.93230024824997     
   1.97544245350164       0.382273108974391        8.08572261383084     
   5.95623425309013       0.157486285270686        8.18327970038589     
   2.09579789571895        4.79681166428885        1.84740136538361     
   1.88949284321963        2.70133478078126        3.46004855007779     
   7.74994550923553        4.25931716334022        4.00626777144099     
   6.23133834748588        4.84657383812789        1.95338038910424     
   5.74483202462387        2.37846986911196        3.28577389086154     
   4.14193217681470        4.71932749637001        3.66838114685919     
   1.90068553813686        8.08695510097599        1.90683761118297     
   1.91058759322468        6.42623775514149        4.11782968679864     
  0.213604945889154       0.528644931239227        4.42789514236583     
   6.27037492568154        7.93134468947023        1.81035322717204     
   6.22544076924649        6.67658768985976        3.80260255997840     
   3.83647709092036        7.83246207795338        3.87732153542162     
   2.03848742630747        4.14840090202321        5.74220193353341     
   1.55123997244335        2.29145214492707        7.94661122174281     
   7.84516771063460        4.94986709933557        7.65398744671080     
   5.72926145981888        4.62707626182061        5.95363530335271     
   6.27396651469107        2.55577631429338        8.26209481510324     
   3.95807153486168        3.89148749980702        8.10613924533416     
   2.26726474450126       0.947066074733855        5.79555459248046     
   2.29665961437890        6.65123385441446        7.69278354612676     
  0.100725997863963        7.89004023072090        7.67297864247797     
   5.84502303663451       0.336311804989442        6.32837659534469     
   5.26034518632205        6.55001662917677        7.76819243911932     
   3.92077475442511       0.834461742706512       0.141309968179517     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.434445689483     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.157501380798965      -0.446481523452845       0.395155291003152     
 -0.707778456972862       0.514962857496508      -8.677785586593313E-002
 -0.121259184086166        1.41529122598683      -0.309929620812082     
  6.171674442468037E-002 -6.077022853965603E-004 -3.088433179588182E-002
 -0.390394486672493      -0.363231177478840      -0.416091267205422     
  0.693476205090734       1.681971099207046E-002 -2.723348082056223E-002
  -1.25033585692613      -0.497964411297833       0.273095388654673     
  0.973744779022781       0.988741358917532      -4.558782673919277E-002
 -0.305957028673466       -1.70122768060229      -8.130789119126393E-002
  -1.87067839847120      -0.294698650251184      -0.275432297648013     
 -8.375609612069863E-002  0.491009867166539      -0.683451423076679     
  0.488236678569535      -0.126315881729296       0.107860504809001     
 -0.470436379778843      -0.939367642782585      -4.565431159135395E-002
  0.546521582518716      -0.108329414837913       0.375022731844408     
 -0.640612050475738      -0.933528239960963      -0.392886730776307     
  0.209401162087604       0.668598110589345      -0.492758041036251     
 -0.417315110479863      -8.965176591130225E-002 -0.398708496707329     
   1.07981829912453      -0.804400978279862      -0.562146979705791     
   1.76704022693118       0.397267825879773       0.500293303890874     
 -0.196340152428694      -0.491315022529944       -1.13154637548512     
  0.455325366025257      -9.801810772656623E-002  0.975276024029846     
 -0.525291167961071       0.347492469963635       0.260196631149816     
  0.150770023169520       0.796538035513202       0.624210261138410     
  -1.29204523940333      -0.871914087707871       0.631237479689416     
  -1.53407822456994       0.257941035748660      -0.664988457185838     
 -0.857511432614088        1.52584061354000      -0.232370011997458     
  0.678697497586364       -2.06474385092663        1.64835928088422     
   1.91597649540036        1.65550896480712       4.104840775031711E-002
  0.932316538220957       0.487297186341820       0.393891998286606     
 -0.200504646178916       0.203423075112283       0.786530697229103     
 -8.481507085768869E-002 -0.188074831330882        1.14767950821222     
 -0.120824424454095      -0.628449981749098      -0.867670507662702     
  0.167573906676483       0.628461696953184      -0.456927287609606     
  0.255130901495798       0.914805071356970      -0.324797209882334     
 -7.012604807917733E-002 -0.584169637820856       0.321631491762554     
  0.680818692770140      -0.334253346110532      -0.809591949123324     
  0.401754863217202        1.09686895721634       0.433060642723244     
 -0.386120996916412       0.957355608014906       -1.79569990259722     
  0.117970327354758       -2.17555919063092       0.545144837663749     
  9.165174242548135E-002  0.405037312326448       0.681088474284893     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.9491196153202       -13.3157851181540       -14.2946018595704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7964703789099        10.4446380903962       -13.9974736777468     
**************************************************
     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
--------------------------------------------------
  7.531590827280213E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88492954251891       0.132720512358482       0.233449769512238     
  5.199098119785310E-002   8.18094438372652      -7.533108317634446E-002
 -4.212512305706898E-002 -4.588151440127799E-002   8.10822274048492     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.87343416069524        2.76652172712310        1.98435584443876     
   4.00297062797887        2.57445558882896        1.94223842150243     
  0.222063205351537        6.33680787855456        1.74695047474644     
  0.250229220560223        2.45134104965532        5.87711687033917     
   4.14721369485736        6.60150601116200        1.94501759026808     
   3.98737418475216        2.28587714528161        6.33824165777806     
  0.136568857240184        6.69116034022880        5.71769703945789     
   3.85879857306727        6.25917545161412        5.84064098822840     
   2.03699087614442        4.58530590183722        3.83222878067736     
   6.04548655889659        4.79048421851291        3.93094247805438     
   2.04717803730487       0.302444438000260        4.00875524413676     
   5.84651687357219       0.492938687945440        4.04902222474875     
   2.05173782723471        4.63468953213543        7.86444616222622     
   5.88601182308286        4.58663669314028        7.95430093925985     
   2.01007583666737       0.378269142857796        8.08871268954488     
   5.94177567955420       0.177143017396260        8.18865641953174     
   2.08311482113457        4.80656853956195        1.83097425702260     
   1.84023882150346        2.70567628068107        3.44477711355723     
   7.77778760528236        4.24895344335265        4.06912567506290     
   6.27477616141653        4.84933047596581        1.96245416151656     
   5.79897664073597        2.30308573392313        3.25266913527526     
   4.10623473344188        4.73218548529572        3.64534584023560     
   1.94380787779827        8.09119849918055        1.91698163333659     
   1.91921153081094        6.40738857049209        4.20169676385484     
  0.175722796228797       0.497728785845232        4.45922178784375     
   6.23259467362956        7.95078916057696        1.80038854001434     
   6.19872359150685        6.61160971619266        3.84158513456419     
   3.92945472980484        7.76198298186831        3.87076772144706     
   2.01819194531697        4.18470242790141        5.74036863492937     
   1.53343891882822        2.27559540893422        8.00032457317596     
   7.82025522814897        4.91107977613832        7.66898368382081     
   5.77403936141553        4.64537988579315        5.96608684310388     
   6.25691092243720        2.59263545730491       0.164585418078008     
   3.97157364681285        3.85871934372154        8.09552347385470     
   2.27837185456606       0.919085449694963        5.81845407320244     
   2.30535351552357        6.60674006564888        7.70407927346325     
  8.002053449356905E-002   7.91749046797783        7.68838995889949     
   5.82810201661494       0.349441665905908        6.34110036795867     
   5.25168662406831        6.58455319930988        7.72877486725393     
   3.94405163542605       0.852252460705459       0.202094196136908     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.352158812733     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.934865409066205E-002 -0.407683562681455       0.360198273094454     
 -0.673200370996509       0.451480450571597      -4.607247395999874E-002
 -0.269839102818047        1.66528055571762      -0.569445343599983     
 -0.139932378550633       0.134522163542975       0.166260176772783     
 -0.349152945562936      -0.271051059386469      -0.796838849142264     
  0.883343965731118      -7.585733181161447E-002  0.239221643926765     
  -1.57988182940750      -0.646426931167953       0.945874306903173     
   1.09408624977928       0.936209384749311      -0.177658385493402     
 -0.198163680134633       -2.25166312985683      -0.712913673390502     
  -1.19641081385408      -0.866874000077642       4.101544910573410E-002
  0.149169700990892       0.250915773046368       -1.27207380008770     
  0.678897434905108      -0.845234113468937       0.313864090893878     
 -0.757567830559185       -1.20224033885634      -5.137581981555187E-002
  0.696931277448094      -0.266788023789053       9.941789263481032E-002
  -1.01520826783348      -0.960367429636072      -0.265909180716139     
  0.153125576627169       0.589413904023859      -0.781418090750592     
 -0.438326604862660      -4.734264441212252E-002  6.435144384650178E-002
   1.34397381160807      -0.745391731399401      -0.261682906038996     
  0.825996131342402       0.836556769010529       0.214075744603053     
 -0.336999250409186      -0.515789735612259      -0.660466243223773     
  7.009513288305486E-002  0.819264087647531       0.786212153757837     
 -8.846638450576498E-002 -7.852160208197620E-002  0.389032138910327     
 -2.603008253143274E-002  0.553308644826468        1.01119559445555     
  -1.21111329979694      -0.374928324837802       0.192439138934977     
 -0.716504233184997       0.223721657319575      -0.830140589132519     
 -0.472850927961707       0.920187439744793       0.359091576157076     
   1.05163793601770       -1.28118074251036        1.30936644560230     
  0.359845580326254        2.21596657479065       0.489782754907320     
   1.04721924463968       8.110674478985688E-002  0.672335553173364     
  2.632648759937023E-002  0.237630279167525       0.387293888851727     
  6.102906506904043E-002 -1.873152142213409E-002   1.20069011015856     
 -0.418119473742863      -0.725738328631119       -1.45937503517475     
  0.388160853436919       0.273260968845974      -0.355263668030593     
  0.141989398933320        1.19195380248528      -0.290898870964086     
  0.106357291518586      -0.436030894920376       0.371741801092429     
  0.502737023832903       0.281352001564612      -0.737714766652196     
  0.596818643481425       0.754040390556923       0.380084083630813     
 -0.504090161612077        1.19067062294896       -1.98127104980696     
  0.313154266301052       -1.89243323131255        1.01113326823441     
 -1.381181714519979E-002  0.330195296403011       0.257935378616601     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.25420300709621       -3.88021340657884       -8.82138314627362     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1392319142195        6.39706562167170       -13.1104963251396     
**************************************************
     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
--------------------------------------------------
  7.531590827280213E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89060754272254       0.141452264329150       0.229882914808294     
  5.184488999906454E-002   8.17127322703809      -5.883985896325613E-002
 -4.212819461441645E-002 -4.588485985626484E-002   8.10881395231531     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.87053319424529        2.76087440181137        1.97136004045093     
   4.01288990320235        2.56670635735249        1.94608208996441     
  0.228039260561374        6.33309461043032        1.76560365470462     
  0.263252840092232        2.44054106633216        5.86561252291988     
   4.14136734497428        6.58609048509017        1.95961535277660     
   4.00542502090782        2.28832144471426        6.33352510319134     
  0.134473949190622        6.67271105321274        5.71705575385027     
   3.87164892388006        6.25007348920974        5.87056561065903     
   2.01022607965807        4.58814038883841        3.86501208455277     
   6.03240692462350        4.79835858963044        3.92685499791220     
   2.06682323461808       0.287351468435369        4.04467008816000     
   5.83718537809744       0.505070089316024        4.04243214303824     
   2.07057206158394        4.62851656182550        7.88458653404927     
   5.88792348274826        4.57450613826373        7.97748102995773     
   2.03838549533824       0.367488644331687        8.09113291146067     
   5.93110117757901       0.201683783721328        8.19081776908934     
   2.06361639016718        4.81775267375201        1.81353024337187     
   1.81601138318981        2.69018139453858        3.42249923814888     
   7.82227365901435        4.25068119199649        4.13510829633348     
   6.31892761103534        4.84471710346192        1.96035480787369     
   5.85364145914416        2.23233971096610        3.23445901637917     
   4.06622859473734        4.74651838001636        3.62948752516704     
   1.98685081004592        8.10171961263885        1.94395568451385     
   1.91600069139280        6.38269026611522        4.29036164408500     
  0.124509050343408       0.471423486155481        4.48022393148159     
   6.18615148996302        7.98172310150278        1.79686927915269     
   6.18741747721124        6.55600330677749        3.90745660503274     
   4.02685534238766        7.72193402026360        3.87314787029677     
   2.01146107858436        4.22296086500251        5.74759836277134     
   1.51466759819411        2.26309465701949        8.05527106581840     
   7.80141003392542        4.87445231037881        7.70134751342502     
   5.80924891657652        4.65172138506786        5.96110635311517     
   6.20494746902402        2.57860904804933       0.168237420347904     
   3.98313396325574        3.84597805911511        8.08235399507481     
   2.28832851221731       0.883658223761965        5.84545612253057     
   2.31981019174886        6.56353160321374        7.70995870635787     
  6.840225662470706E-002   7.95092501118482        7.70987838610615     
   5.80479605163323       0.378522547662962        6.32027271091560     
   5.24417468882530        6.59267026513987        7.70495237022397     
   3.96815029450336       0.877888914851531       0.264687326292442     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.077811662391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.933476666506105E-002 -0.343714800675981       0.328149509873836     
 -0.644567931506196       0.422480024346034      -1.918557585270323E-002
 -0.434015694653097        1.77295443159750      -0.753321013376818     
 -0.357045514850750       0.214932095178498       0.338336365174257     
 -0.336145621203159      -0.140483409211515       -1.12519026366656     
   1.07752937629020      -0.146612425092755       0.440836575494565     
  -1.95099976390282      -0.782293656890001        1.52471921638647     
   1.20003914313089       0.859219988299785      -0.350522153994232     
 -8.581030554484589E-002  -2.65991699868198       -1.20370891362376     
 -0.430396667923142       -1.87948251155429       0.473383476543866     
  0.114256508024395       0.222928899157609       -1.78895883500483     
  0.931790746821859       -1.57344542215741       0.612245846144757     
 -0.997528443936977       -1.47307735976147      -0.123700926840943     
  0.704744498774548      -0.330618581371470      -0.262568885383890     
  -1.22299627003185      -0.790180519483976      -0.143420527898121     
  7.723426861387005E-002  0.542327949071042       -1.36233995519864     
 -0.448601214975498      -9.964621700493125E-003  0.493703704052273     
   1.54007972822431      -0.591264480666766       6.479831452038130E-002
  2.469078026655172E-002   1.10482195365458      -0.128878432016787     
 -0.490792010875080      -0.426056555629158      -0.182880112119094     
 -0.278106733749494        1.72712814073837       0.530599562461943     
  0.232196231167918      -0.398097332133436       0.462560437181468     
 -0.172537479464620       0.243682557026452        1.20583240502922     
 -0.883854471925699       0.217624621198159      -0.353306537664341     
  2.521747137708863E-003  0.239224308989668      -0.961375889187624     
 -8.564375517583257E-002  0.321309451054123       0.854611610037105     
   1.33938383908757      -2.363376322294558E-002  0.869385047796150     
 -0.898315755456432        2.39513958348512       0.790476610870158     
   1.09040025488418      -0.380079569232959       0.937463320787065     
  0.278134187898363       0.221446020835474       4.322460159466844E-003
  0.275001806548079       0.129065751754713        1.12575691269331     
 -0.650186777530132      -0.858154820289448       -1.55750724415717     
  0.566221887586422       2.581659691000928E-002 -0.254330615133574     
 -7.725870963441489E-003   1.27854004546722      -0.198508057930584     
  0.173792653877250      -0.278559316346639       0.417035672064404     
  0.326207202663430       0.848823636914543      -0.590036183467272     
  0.631120787473187       0.420180528831795       0.330817963596654     
 -0.607313461184770        1.26426058037975       -1.61543653002873     
  0.573212354892916       -1.46023933463090        1.38617413902000     
 -0.204358720690881       8.877184769492799E-002 -0.205249622114017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.27141259098397        6.52345539757402       -3.70110867844598     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.7807644233485        1.95263149316068       -13.7959336164064     
**************************************************
     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
--------------------------------------------------
  7.531590827280213E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89671640693379       0.145791479984451       0.224891178091913     
  5.169646630177870E-002   8.16155917088336      -4.194901489498370E-002
 -4.212529174930522E-002 -4.588169813618858E-002   8.10825521028155     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86777202336611        2.75178792916123        1.95849276401822     
   4.02111165966702        2.55689252540066        1.94958929686215     
  0.232478595887213        6.33215917680161        1.78300103239131     
  0.274912501126461        2.43026649631339        5.85514103676267     
   4.13416138563898        6.56875128605146        1.97114502441794     
   4.02488150159201        2.28805881999796        6.32944805999286     
  0.129165794344377        6.65250534628900        5.71666824236165     
   3.88625903782715        6.23966405540741        5.89783544924915     
   1.98317502879034        4.57847515589210        3.89218653154295     
   6.01769356205037        4.79172004465583        3.92135357916347     
   2.08629644113238       0.273251322737260        4.06897112945369     
   5.83345440409962       0.505941386531240        4.03246773885604     
   2.08478380249887        4.61631407293911        7.90433178011265     
   5.89424471539539        4.55929351639980        7.99569304303462     
   2.05780824416898       0.350581284167803        8.09093644034658     
   5.92181969008314       0.225244082526969        8.18610674002852     
   2.04241828106064        4.82986720795748        1.79897057906960     
   1.81970919266933        2.66270625267293        3.40200975818369     
   7.87260288408477        4.26234683148661        4.20057848470521     
   6.35684439365430        4.83076320305279        1.94396222907434     
   5.90232210372158        2.17216359097754        3.23034409816705     
   4.03349954904454        4.75207044869987        3.62010980248827     
   2.02688002335151        8.11774217394825        1.98830155429435     
   1.90044815071577        6.36385187337764        4.37257714353500     
  8.111890479545236E-002  0.446659216895573        4.48889505027614     
   6.13555948634690        8.01199324325192        1.80768428046677     
   6.19774094423440        6.52288755154162        3.98898216859670     
   4.10915966626365        7.71967132541321        3.89020705329291     
   2.02002760372701        4.25393118545650        5.77352738394981     
   1.49995565040118        2.25204864312851        8.10799366684139     
   7.79620826225252        4.83667540185048        7.74842836393436     
   5.83445699746281        4.64104445744060        5.93564564444314     
   6.16126297253043        2.55960015053036       0.164109346655979     
   3.99285993062503        3.85268521470203        8.07230473312784     
   2.30139882975131       0.841435457025743        5.87314961289627     
   2.33846574471853        6.52831887580381        7.70799072564723     
  6.103132301584496E-002   7.98576298800596        7.73728617556304     
   5.76879385172958       0.422608004476969        6.26962082823642     
   5.24669126798356        6.58193157771471        7.70147745167247     
   3.99290274718982       0.905735501425787       0.322833692909421     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.862655972778     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.143839379165149      -0.274780715019923       0.216602589682103     
 -0.667245346162086       0.444648272132856      -2.222890718100328E-002
 -0.638230784651261        1.80243225101786      -0.876275462712606     
 -0.484962477669622       0.231331475852635       0.528011904880620     
 -0.280713145567103       5.796634849125448E-002  -1.30303388742787     
   1.18221274625062      -0.192490303308431       0.581861921104946     
  -2.31382724843822      -0.882989555446945        2.07823647037745     
   1.28835220364067       0.794360384223443      -0.478815932481178     
  0.122264005662500       -2.69808722541961       -1.35379668976695     
  9.930074301147203E-002  -2.39233118748154       0.786082468417149     
  5.014817994312200E-002  0.314847782966661       -2.02251944348990     
   1.29200992040957       -2.20866520752049       0.946622590347943     
  -1.17407702605268       -1.65923208460051      -0.245098151245189     
  0.644054525261736      -0.327178768243431      -0.601431910158105     
  -1.30095767842218      -0.497908540194949      -2.234663714035978E-002
  0.108914431985087       0.514010528427368       -1.71815095155902     
 -0.424662329739673       5.516874749187720E-003  0.761388777393166     
   1.55505569029297      -0.367371441388288       0.350287474251327     
 -0.500171915892442        1.11949023352113      -0.453355102277932     
 -0.611701816978876      -0.253617328626560       0.464325056168043     
 -0.536019117881315        2.44867469798147       0.392156466066974     
  0.471055722048778      -0.516316116734536       0.476716815259400     
 -0.274605635121092      -8.532495777265529E-002   1.09751477556435     
 -0.356186414723483       0.513836458020894      -0.975647512433705     
  0.343660974493035       0.374588079148924       -1.07827022643205     
  0.248916203455927      -0.136963280414093        1.03469709310496     
   1.45556853399806       0.758741024972989       0.455222529792505     
  -1.74367103693450        2.27245370798792       0.727236734672104     
   1.07259989224405      -0.799090327066691        1.07769355394836     
  0.507259598651399       0.150876000595127      -0.319975608792815     
  0.437369766673609       0.241016831177845       0.901509449937499     
 -0.782469886213325      -0.986690130105657       -1.34215982829886     
  0.732406884982206       7.903285500336246E-003 -0.172180106760615     
 -0.134410035069097        1.22630325484711      -8.635085599274199E-002
  0.130397823173067      -9.506401315751274E-002  0.444329777320124     
  0.159104279612991        1.28269656755790      -0.343562118707212     
  0.717083406554223       0.111398752129271       0.258815627385209     
 -0.621807565097389        1.17902915600086      -0.958769582742204     
  0.665073483011145       -1.21063176604286        1.50364629850195     
 -0.598736802544474      -0.210205258253099      -0.678423627857904     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.15517554486912        11.3577903572977       -2.78178659776334     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.8592872090165       -1.53965149533387       -15.9717012413420     
**************************************************
     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
--------------------------------------------------
  7.531590827280213E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90169746389391       0.150131025413458       0.219860065493777     
  5.156752565216121E-002   8.15405152742173      -2.613689034805206E-002
 -4.211377242590481E-002 -4.586915160897509E-002   8.10603797663947     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86482169413861        2.74189942329653        1.94512108034074     
   4.02688584303720        2.54862247951733        1.95220717960138     
  0.234783465610134        6.33598963608705        1.79799877964590     
  0.285617128185900        2.42283176144960        5.84225186308928     
   4.12712245663526        6.55297941745394        1.97788179516018     
   4.04525316200793        2.28865696663243        6.32602877632243     
  0.120382962501797        6.63194763253130        5.71693924721957     
   3.90263551552609        6.23108040365806        5.92107593167130     
   1.95517056190693        4.55743852719806        3.91214404953475     
   5.99919561191039        4.77335986725956        3.91562058797776     
   2.10335170497170       0.262091123965769        4.08284605393630     
   5.83185570403716       0.496400137206222        4.02272910371289     
   2.09404616985730        4.59844213803982        7.91884712798807     
   5.90545813991592        4.54683677362820        8.00677070573367     
   2.07035391527896       0.331725823928917        8.08800691654580     
   5.91117315038405       0.250543911618134        8.17266749178772     
   2.02094774092099        4.84573411268816        1.78310540553402     
   1.84733306166402        2.63161579113798        3.38021352785205     
  1.737721462168143E-002   4.13944395003897        4.04377683939554     
   6.38144443569995        4.80624478481279        1.92414671881605     
   5.94082473219801        2.13236365033239        3.24108124113631     
   4.00994796613243        4.75279806123344        3.61655047334211     
   2.06279668358403        8.13243205532398        2.04318225770822     
   1.87577861679433        6.35745371154911        4.43921237709526     
  4.423130782876983E-002  0.424960395010574        4.48743970594372     
   6.08817780325448        8.04469365311932        1.83018330278912     
   6.22898238422323        6.52669097288845        4.08180923120324     
   4.16679639524068        7.75646951664698        3.91651188951908     
   2.04251186825038        4.27450950599829        5.81520242343202     
   1.53905547447983        2.28378083357591       4.453311048892052E-002
   7.79930667552267        4.80505852973658        7.80315860290766     
   5.84877817378277        4.61764004830242        5.89528192929574     
   6.08310764454302        2.49003873484191        8.26705680499086     
   3.99619452002679        3.87963477843806        8.06073813009517     
   2.31649446197102       0.798630393737482        5.90690855714560     
   2.35552231588512        6.50910446757824        7.69674181658781     
  5.706293455319401E-002   8.02559581485136        7.77088641405721     
   5.71960688739398       0.484278088068458        6.20409873348561     
   5.26117754366632        6.56026886577140        7.72101620480553     
   4.01463445916886       0.930205073144963       0.370588957604121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.941562437001     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.326544568352097      -0.228978648691367       9.382907113570468E-002
 -0.756739925458231       0.489742772388738      -2.160996011495877E-002
 -0.816901583070344        1.71689491122340      -0.874462111027476     
 -0.534753303131979       0.262298384215122       0.664699073344870     
 -0.220747984359572       0.242210808882972       -1.32009527734163     
   1.11717038714649      -0.148290882361438       0.620235018749055     
  -2.57139265167191       -1.00553704593287        2.44874222880551     
   1.27042447198355       0.706116293414464      -0.576834861060599     
  0.491940457248243       -2.34767511950026       -1.28172483892019     
  0.415910434886275       -2.17957874891234       0.932985757091835     
 -1.820377794392665E-003  0.495513940130116       -1.93799645617094     
   1.84243437994931       -2.81155096924569        1.18140376939121     
  -1.30494641752579       -1.64778772806642      -0.419467521742225     
  0.507604144291193      -0.312448482376753      -0.830172614218572     
  -1.32290385498214      -0.175449188093822       7.027194673461044E-002
  0.236750275590128       0.405281244577676       -1.56170426313225     
 -0.353946314128554       1.741693146467833E-002  0.744132056660753     
   1.39436814002798      -0.136182634423081       0.577985650877646     
 -0.698806164566901       0.795696472068443      -0.628582118897399     
 -0.712861667050112      -5.391303713099858E-002  0.998659404171875     
 -0.779548211170977        2.50748742124308       0.460842210161128     
  0.467183827978434      -0.457207259808717       0.409128902925339     
 -0.338489417148942      -0.379708252860614       0.783601452497056     
  0.304049503442422       0.416791929977133       -1.53517727533110     
  0.276289603818705       0.629713177068764       -1.20226408110826     
  0.470875948750845      -0.421715408607391       0.835923114837294     
   1.36980782044369        1.26041629136076       7.526199273866442E-002
  -2.06281178814946        2.12711148419164       0.389557926557713     
   1.01649499068475       -1.09277492121986        1.27402029371469     
  0.634695446972269       0.144198063755503      -0.510527591549086     
  0.606216522050994       0.292219669418251       0.594629030823525     
 -0.899742450052595       -1.09786796512542      -0.738832531600767     
  0.844896660896935       0.287939246625574      -0.165796469500527     
 -0.140799231326574        1.08209151300661       5.644343112288090E-002
 -9.614479735003407E-004  5.717062130601640E-002  0.280950523951787     
  2.588736196319716E-002   1.41018244087058      -5.977870091011398E-002
  0.752836340638952      -0.160135993840237       0.177210365021492     
 -0.520362251693605       0.947874582878423      -0.261868274390467     
  0.653776544766674       -1.10831256065522        1.33973951912015     
  -1.00993954489186      -0.507881489284008       -1.08087204968096     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.31776262608457        6.47804135571006       -4.43521094363363     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.4382130210394       -3.22935414909322       -19.2486240687847     
**************************************************
     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
--------------------------------------------------
  7.531590827280213E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90688737040241       0.154793230081839       0.213974958697880     
  5.144174098436783E-002   8.14687860745529      -1.052723488519844E-002
 -4.210479253988393E-002 -4.585937096645080E-002   8.10430953264274     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86271317209852        2.73237370409469        1.93225491460927     
   4.03035621802562        2.54270444223347        1.95556188814040     
  0.235581920778733        6.34225290326564        1.81257875787723     
  0.294008713391783        2.41642941593120        5.83108873564579     
   4.12009814065768        6.53804262358999        1.98232870058675     
   4.06739147475564        2.28938815497387        6.32339440588388     
  0.105300912397684        6.61089169086272        5.72187933594137     
   3.92133962225916        6.22378403155257        5.94207623818900     
   1.92972607639286        4.52547045724168        3.93063213082035     
   5.97907104107122        4.74409328695985        3.91297358697362     
   2.11946087006114       0.253192822370030        4.08679949105917     
   5.83867686262117       0.473609817622052        4.01329367424740     
   2.09742800480598        4.57065589411984        7.93347731112034     
   5.91868032006403        4.53448005840489        8.01172315478566     
   2.07861609925109       0.314057872762988        8.08731374525360     
   5.90437924057513       0.276412634566707        8.15434271416527     
   1.99537477619655        4.85993153146848        1.77392243031537     
   1.89757461833336        2.59833719616622        3.36431757287288     
  5.143130695988628E-002   4.17033513760790        4.10405893241733     
   6.39407396380490        4.77871590095060        1.91210049823687     
   5.97040102449608        2.11861977164465        3.25772763686145     
   3.99714439282005        4.74905865655227        3.62027536563759     
   2.09529865333769        8.14186402983413        2.10999700216071     
   1.85438582488445        6.36265589630299        4.48514904677896     
  9.974469240354292E-003  0.411905748675854        4.46980444238792     
   6.05078049063739        8.07692800451671        1.86159378657109     
   6.27790183218970        6.56360974453166        4.17644327155628     
   4.19672511430539        7.81936353865397        3.94784414038410     
   2.07959300043825        4.27802492245746        5.87428136625527     
   1.55055037123252        2.26676293751500       8.037498333624639E-002
   7.81258600420621        4.78221302367288        7.86613090279866     
   5.84683469643863        4.58024368401803        5.84975805769385     
   6.05845504070226        2.46348104717214        8.26133725381988     
   3.99959590231069        3.92321083311081        8.05243669235101     
   2.33296319124923       0.756575967992003        5.94426350795303     
   2.37578848026429        6.51054571823495        7.68363909791606     
  5.217790065806333E-002   8.06592704844445        7.80971358118729     
   5.65804940830701       0.559983563365492        6.14031137443049     
   5.28992195474196        6.52766705017918        7.76211944366042     
   4.02824856101353       0.946985732986892       0.404017017021459     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.557069198076     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.401897855773720      -0.200928105240355       0.101018184303044     
 -0.733113600685509       0.628461269774437       0.205050853811939     
  -1.03133532407483        1.53861728739186      -0.703539731974766     
 -0.531918825502974       0.198144659154247       0.652576214280950     
 -0.142354653745294       0.350328179483182       -1.02198610191836     
  0.848663917416988       0.119412481455198       0.455648127824111     
  -2.58858932001186       -1.00146628710784        2.41237506180140     
   1.17571194153010       0.617639703857959      -0.821375501429330     
   1.02589790406046       -1.84640296597726       -1.12798651262822     
  0.570633341913012       -1.91686073340109       0.733753868672198     
 -5.093018240275685E-002  0.698337546257262       -1.51368136429875     
   2.61096593294068       -2.86985897334284       0.739247578794368     
  -1.38272545395175       -1.28555220663044      -0.570773496009568     
  0.388200000777132      -0.299203573588303      -0.876145574061444     
  -1.29304442875023       0.152845816276482       6.413700305695530E-002
  0.185790547570599       0.348967665663712       -1.09866123056099     
 -0.244078564349355      -5.668929087810253E-003  0.447239077939461     
   1.02947667713456      -8.390412625672133E-004  0.720863164489257     
 -0.424012439005132       0.423532762897260      -0.602884375004995     
 -0.767544216139778       0.101789777889432        1.37821975884692     
 -0.970510316539148        1.78067158807204       0.835270086574348     
 -6.919728866832549E-002 -0.401415049326894       0.234378750765285     
 -0.395942693792603      -0.596492619416082       0.345410140249507     
  0.811003708688445       0.187102971190148       -1.79650096230034     
  0.383510097555955       0.880122002756885       -1.01354157481970     
  0.591908301846217      -0.577261385504747       0.455648003841038     
   1.05664411202059        2.16941781742515      -0.224480459132016     
  -2.35026317936407        1.55718907193087      -6.669402203751074E-003
  0.878965018393415       -1.19251717828003        1.38652424971997     
  0.718458562693476       0.135701706562930      -0.585827569929475     
  0.723991622821474       0.274737917863346       0.253161700743885     
 -0.967224932056617       -1.17004405039752       4.850257588109618E-002
  0.928017754649985       0.339567979148984      -0.157634212645345     
 -5.727633915204337E-002  0.887349748968908       0.251175852978685     
 -0.204756923429769       0.150286873183298      -0.138354825866078     
 -0.116312765318096        1.16450473108108       0.319944776790502     
  0.583736538229281      -0.365974640153089       0.128794252066229     
 -0.168738213670412       0.555442793716751       0.453259842095492     
  0.701345689053946      -0.589393766174359        1.06822986861529     
  -1.12978126686740      -0.912446336297492       -1.42709611236674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.29080639801590       -4.25060819452987       -9.03516255619033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.6251753968007       -1.61627944537891       -19.7847475047336     
**************************************************
     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
--------------------------------------------------
  7.592767212108349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02044430071014       0.173164800480024      -2.549402719361581E-002
  5.145243967279505E-002   8.29318439863322       0.166256077637648     
 -4.174900539412562E-002 -4.547185748563039E-002   8.03582779974121     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.287199552348860        1.81521953873341        1.64444787027404     
   4.25078700904563        1.89872948844651        2.30329254913785     
  0.114022337177542        6.03721468024167        1.77405332421443     
  0.602037551451650        1.98091561272563        6.17497598900750     
   4.26442132711260        6.08508930061720        1.93271976195087     
   4.54864180503848        2.13751224934800        6.12609617066630     
  0.360762234492102        5.94824506281377        5.99219663620692     
   4.58272043271726        6.06467474310405        6.15477475515080     
   2.31576229075004        3.88160898548929        3.98357731951712     
   6.45434803398293        4.00036337536574        3.84214410638630     
   2.39065723496367        8.06245496812745        4.12061615455934     
   6.43339206280988        8.20863663141197        3.90629797095843     
   2.38445819616354        3.96427317016633       0.118045358143225     
   6.18297315230353        3.94635078273522        8.06844861950478     
   2.23625904415536        8.06945170113713        7.97141705033588     
   6.34045832832282        8.22044650869385       0.202360398010053     
   2.15211784853178        4.37663248209016        2.16926227203373     
   1.82215978744570        1.75951062109054        3.31626203970894     
  0.237786572951942        4.18703677550375        4.51228587502013     
   6.94198072751268        3.99181138237892        1.89879162415863     
   6.69342239354077        2.12191305858302        3.97422109943386     
   4.09923874797331        3.57043534921972        3.99629270817156     
   2.70186571045332        7.87728526223341        2.06745684472565     
   3.06714319297904        6.21502673416754        4.25541832159909     
  0.679899435144507        7.46874991748193        3.83164024631177     
   6.21873780806968       0.391307807932772        1.89126764453724     
   6.28434410674108        5.93482209537045        3.49519884235649     
   4.34201057232868       0.547131062259541        4.17673881616124     
   2.73173246856836        3.76335202971909        6.01458010841669     
   2.35060487156347        2.11102908507191       0.115452477364791     
  0.484963238421325        3.94558003099134        7.68623179409330     
   5.86107467325073        4.11336297156982        6.04088749816300     
   6.76652893720149        1.86882246194557        7.63878732070588     
   4.34319047009544        3.96574417291072       0.302328855487153     
   2.02029235553081       5.594293554074742E-002   5.85476981335939     
   2.31662829674386        5.81242926339980        7.78941863873196     
  0.245276201907721        8.14604688346901       0.166054467353294     
   6.31948549033355        7.59201293745558        5.58020494921956     
   6.43500758320770        6.09403821955711        8.10641030922887     
   4.20175054570995       8.054605586817214E-002   7.66969715608919     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.147123056886     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.738091042906617E-002  0.232689769226883        1.28131957989453     
 -0.995886857019552      -0.295184632020213      -0.602681357632039     
   1.51026522061060       -1.07171631658536        1.15053900359429     
 -0.718290710009510        1.02146159043919       -1.38303038372260     
  -1.27287692700336      -0.285268100723242        1.00482232375920     
 -0.549600996094046      -0.498760816223685      -0.697237360296371     
  0.293472535605577      -1.396580823550211E-002 -0.116960912503193     
  -1.32454258981840       0.133594401754931      -0.834370134718233     
  -1.84029246143097       0.658096059785326        1.69291006864203     
 -0.185238152778025       0.131283996006628       0.429284928817124     
   1.05742947915081       0.396056464637667       -1.53226973341137     
 -0.194751625713979       0.236472948171829       0.192853775018628     
 -2.664621277517842E-002   1.28991931890252       -1.31189310045074     
   2.33456873094364       0.211562519942730      -0.657340832613362     
   1.40818986866556      -0.317701680653982        1.17064964291039     
 -0.787717043316242       0.753185983074631       -2.68533305938477     
 -3.740938117168089E-002  0.403789916426715       -1.39174799646933     
   1.01881814177444      -0.528341461970724        1.28059400756652     
   2.03017469523291      -3.660178586596109E-002  0.410178028272629     
 -0.677876638606144      -0.568857712416741      -0.398260454761876     
 -0.123898737766388      -0.341040669912332       0.375378134533609     
   2.72401705719504      -0.475755764951423       -1.54441082059966     
  0.341744293357881      -0.160080070759902      -0.256530883402943     
  0.151008672796202       0.806243527469694       0.230115519022411     
  -1.93484508251019      -0.417593444043862      -7.124029298546543E-002
 -8.851170827189436E-002 -0.379627716161854        1.07575753573302     
 -0.936433113156259       0.654633296534479      -0.732721968047963     
 -0.714952294195258      -0.381474129012115      -0.502227607091341     
 -0.897716856229863      -0.637093275192145      -3.800426588288690E-002
 -0.549845948171473       -1.21646904798926       0.415001781117926     
  -1.08369843930789      -0.115765407759832       0.155806767832084     
  0.572752324113800       0.393190521116114       0.173318791427638     
  -1.61411306101010       0.689701105859043      -0.568132005290519     
 -0.280670341588655       0.155646670968151       0.989016094708101     
 -0.320916487269711      -2.495466765408330E-003 -8.173079063728034E-002
  0.365369147490334        1.24581444147612       0.247207793447201     
   1.71288444784851       -1.25690834108815       0.316035577931059     
   1.04155083889836      -0.456922543248273        2.48848661034476     
 -0.821933237129034       0.925997118060054       0.189518187696068     
   1.39878622792255      -0.888638153577330       0.157083097528246     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.3826072583091       -51.6917587049650       -26.3907815236822     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.2548730406794        4.06983664282434        3.28027519363671     
**************************************************
     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
--------------------------------------------------
  7.592767212108349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04308396318544      -3.101670255838425E-002  9.612541734931676E-002
  5.168904259177025E-002   8.04939841903767      -0.177625208858075     
 -4.112043534717993E-002 -4.478723644357507E-002   7.91484094968632     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.411031599985474        1.62618096707055        1.92405640540956     
   4.40332351939024        1.41168278497351        1.81003740041418     
  5.887313259956133E-002   5.30026010366594        1.89373625509585     
  0.467246268999825        1.72760800478010        5.50275872975908     
   4.36310509621363        5.19768496160742        1.60951199994629     
   4.39495249450014        1.51330223210485        5.86344084549780     
  0.803103044516350        5.71868162748857        5.82684841206766     
   4.49571837887014        5.99492651890008        5.48747181762053     
   2.47346441459790        3.47655684208456        3.78016178263118     
   6.44175721544213        3.55919747685464        3.96737377201239     
   2.48347002029055        7.67150664559773        3.51047516426714     
   6.48529109609069        7.70956519986762        3.76932692140058     
   2.40937883334271        3.37765410656457        7.69119558585385     
   6.59177154216016        3.42669381389982        7.78928976367514     
   2.43941008320448        7.48081418699762       4.057524484965472E-003
   6.46896662487882        7.55239084334977        7.74212276810112     
   2.32990768867381        3.87735063767751        1.83129195544485     
   2.15513394900085        1.54839534627204        3.46437400895921     
  0.654079355131732        3.71722367471899        4.08243440118298     
   6.72343840768023        3.39685002468339        1.94528053818384     
   6.58166662487100        1.55156274838367        3.90287849133605     
   4.24900200200870        3.43442886543255        3.49011247108195     
   3.11322752430991        7.37776925588826        2.06797237603508     
   2.43298337137068        5.61382180289562        4.08958746209320     
  0.607481805544169        7.62708970888942        3.31153043516995     
   6.19036528042005        7.92117374178926        1.88457611103933     
   6.19239250175226        5.54726532244133        3.41376324805740     
   4.43295222096756        7.85959127174292        4.17722679742344     
   2.50405632017351        3.14356515101308        5.67272412075827     
   2.22861085464088        1.33457155941751       0.191880768013147     
  0.527260276320509        3.88862419324416        7.35756273529086     
   6.38330268490390        3.36745218509114        5.73657007737421     
   6.84514715404383        1.55718653481411        7.86781296968182     
   4.53417445972222        2.86884114516313       0.179043331861505     
   1.97274325329338        7.82321265126301        5.50800811056009     
   2.96973257822905        5.60045726645617        7.48593996868015     
  0.405714786325848        7.15221873867834       0.353499229562799     
   6.73685102767174        7.40577587467634        5.63880416637364     
   6.24426445822608        5.41702854572149       1.464428499782130E-002
   4.58886505077573      -3.735624042527491E-002   7.69951331165151     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.673498028351     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.10707212802594       -1.36926679055359       -1.45474551025439     
  0.329371785278931       7.902753497680362E-002   1.01216160895077     
   1.58246460626095        1.82927204385314      -0.524009327644977     
 -0.358258090742404      -0.738039956009936        1.44225004165752     
  0.334461395026741       7.116885259913218E-002  0.338759152501985     
  0.316853722244077        1.46997558378547       0.992071989721371     
 -0.737253625281823       0.230890798516913      -0.411234732734940     
  8.017106614159870E-002  -1.25058283305872        1.01604881243523     
 -0.300677441910588        1.70185137252978      -0.532882112653168     
 -0.452146628959113      -0.519591281637703       -2.52574859985719     
  -3.84046172901761       0.186712188960727        8.22640199712330     
  0.539379121090792       -1.24994312569057       -1.55312249067120     
  0.413955353874623       0.152742476747098       0.472499612963651     
  -1.02590048720908      -6.302789998800915E-002 -0.485468487342989     
 -3.102501087568141E-002  0.581627108952108      -0.702936499121823     
   1.49190436942702      -0.196675125518253       0.880487900902036     
  -1.06057020004672      -1.452219104961851E-002  -1.01398576900762     
  0.946705992076399       -1.00667678822667       0.107890019240739     
  -2.41722976148856       0.112257331388806      -0.637957154542654     
  0.124992128404194       3.406584563984800E-002  0.134639149967307     
  0.509458676109779       0.938657583136047       0.784946181155419     
   2.31361924323076      -0.174621846049263       0.295846587284834     
   2.30430066004090       -1.67261937459316       -7.21778419670984     
   1.31299478569012       0.953676168527012      -8.462561756903689E-003
 -0.652852715176028      -0.398878287150136      -0.504347248369305     
  0.390567862212874      -0.778828757174132      -0.318302462061254     
 -8.467424010775731E-002  0.487830177176875        1.15903276399327     
 -0.606799500269576      -0.275837169968404      -8.534077597158815E-002
   1.10744370035392      -0.508092437500905        1.45960212097726     
 -0.520392277201186       0.640017623115616       0.574897109149553     
 -0.276106946163374      -0.328688376598115       0.731595402209679     
 -0.823490836817848       0.455990674226981        2.02654505728052     
   1.06330596702627       0.170470261352472      -0.744618811705174     
 -0.445876976558786        2.26754025786914       -1.44435934682248     
  0.819813229810675       0.153846007808632       0.598222487852726     
 -0.134261315004771      -0.129599334974469      -0.716374306591228     
  0.458236169707342      -1.501730072033550E-002  -1.01737377476559     
  8.165081387251202E-002 -0.388773443226106       0.613886326482219     
 -0.391519019944991      -0.444811365375287       9.098157292786220E-002
  -1.25001598974673      -0.965698065122708       -1.09830689688642     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0692812776815        10.2509043220754        48.8606498216567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.99330475712890        21.2026796532845       -8.97915438250000     
**************************************************
     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
--------------------------------------------------
  7.592767212108349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08686043076461       0.384918117905564      -2.316533986204578E-002
  5.146516662803756E-002   8.19929112359129       4.900620448057513E-002
 -4.040516410499364E-002 -4.400818286642969E-002   7.77716589662825     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.579618221743706       0.999328206819974        1.65030934359466     
   4.57762239336900        1.17289380136778        1.37322061141817     
  0.385444594278487        5.26243124989025        1.63330282504792     
  0.826760187502753        1.75092671964492        5.39343192640249     
   4.32968396904398        5.12609289221464        1.74091422663866     
   4.93644082801073        1.59358224661139        5.47580859124734     
  0.688853705729074        5.58464569757564        5.68223145676158     
   4.84406167813360        5.60459422706818        5.56458306231405     
   2.45210267544253        3.48938941039435        3.60249393437430     
   6.58210686459383        3.49536306647623        3.46459552591387     
   2.57829667412982        7.43659662644995        3.91980159972683     
   6.57180763368847        7.40365021729998        3.66315018049221     
   2.62838881613343        3.29343312107568        7.39633022263335     
   6.70597091223328        3.50986419450675        7.57178106332379     
   2.60835302068953        7.47862576589177        7.52321433287214     
   6.47553279950026        7.48696551322067        7.45865191515435     
   2.14722600940494        3.65395895574366        1.73333622656358     
   2.17273766889267        1.12615098521321        3.51156562255649     
  0.688597207370264        3.59767290763028        3.82128493194161     
   7.11989577224087        3.53924632185483        1.55774466173363     
   7.50827281188294        1.71215432318815        3.64822757953223     
   4.41157832364431        3.18023884297732        3.24368583696857     
   3.06627169487636        7.45484426313929        1.55726397534488     
   3.13274281348703        5.36401534013490        3.91818402879373     
  0.426779299682609        6.64838256874736        3.67663922202495     
   6.32778052712206        7.60187377887362        1.62009009817837     
   6.06282770290392        5.41524119603036        3.34877785343888     
   4.83404284978712        7.85690779765304        3.92243304807132     
   3.09728689114938        3.40780017083579        5.49276102908252     
   2.41252414179474        1.19082398105241        7.65155476880112     
  0.663712777519752        3.68096017958289        7.12134232552978     
   6.32558605063012        3.69406365521806        5.59502739595851     
   6.99413441906206        1.34811594447028        7.21418323038111     
   4.68168655521866        3.09710825548797       4.244162189262204E-002
   2.11398391090721        7.55664541527601        5.74773847266833     
   2.92086598247892        5.46788121364906        7.37616933683536     
  0.468050290993026        6.89348948051642        7.68368482354941     
   6.80331981851864        7.21186877389276        5.51365905408502     
   6.10695156760218        5.53016037560822        7.78416942149715     
   4.55808507215398        8.05405856615136        6.95810701707974     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.042105960019     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.520806713365963E-002  0.217710862209618      -0.219932504189785     
 -0.770803614716618      -0.375521393628574        1.33797642689866     
 -0.370284915040054      -0.427539636337142       0.297096842784603     
 -0.545640398612750       -1.25415345214859        1.28551677020951     
  0.222866060441547       0.985685641168333      -0.581178991656416     
 -0.258964971777006       0.481735457291316      -0.379792150230274     
  0.963174994932429      -0.871921209048779       7.215512256806589E-002
  -1.18770879016974      -0.613466983051090       0.205691368262702     
   3.42671861911101      -0.566234687400350      -0.239090857263057     
  0.469476122159688       0.757598949620337       0.704531504069536     
   1.03975604417938      -0.455886178595461       -2.12952449536191     
   1.26993310315156       0.166204082531644       -1.35597533236462     
  3.745580864062946E-002   1.10289850850897       0.993500983368902     
 -0.718941188728671       0.181335169512508       -2.62145646436777     
  0.279218814995436       -1.35520540095939      -5.121630842196703E-002
   1.37016500301811       0.492609953856030       0.196500820595772     
  0.557869875554858      -0.147478149552187       -1.38300753673920     
  0.142010307992061       0.133676197574459      -0.159175444175071     
  -1.56606132483989       0.952177572913087        1.11614654421170     
  0.387090739939613      -0.884148170571911        1.41530746830856     
  -2.26331518015374      -0.528485026171389      -0.274742675774298     
  0.849067005595059       -1.44110103971552      -0.581481506866195     
 -0.438572962322279      -0.327456574320332        1.59589113334762     
 -0.970791485532681        2.46775751849018      -0.354981520001444     
  0.249949405787810       0.697838220619718       -2.37360582502832     
  0.512927753766540        1.21443447745199       5.508191294780584E-002
  0.645957358687165      -0.444582531449492       0.174175693038720     
  -1.47185002827039       0.983873382078174       0.206202692090894     
 -0.775759455736105       -1.65466175350846       0.676671211913918     
  -1.00794326544914       0.731850951633919       0.421625338643902     
 -3.738186510713970E-002 -0.990276486701448       0.190469518875753     
  0.404434744736408      -0.701641890531162      -0.444536206294692     
 -0.357400837740462       0.608750903643366       0.302620343646000     
 -0.659876572318361      -9.261090450086276E-002 -0.151726157829874     
 -0.272164695682496       0.500066189878258       -1.21498725149754     
  0.197527973571957       0.924832710916705      -8.861171279817869E-002
  9.584294482260617E-003  0.225511061463636        1.34659943441777     
 -0.729339193871184      -9.760779562304233E-003   1.69487316408479     
  0.509056775105967      -7.784573362157395E-003 -0.543748908748765     
  0.756097365934799      -0.662719897599642       0.865963742057410     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.46122518783479       -11.6311036445027        43.1800232487469     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.19337338137321       -8.71889800790889        1.40590981290912     
**************************************************
     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
--------------------------------------------------
  7.592767212108349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08862541146180       0.381895642042834       9.216170779327779E-004
  5.141097598374379E-002   8.20256904255141       6.351615875429636E-002
 -4.035856727373855E-002 -4.395743089161940E-002   7.76819696171703     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.578244380432732        1.01143799179029        1.64560177074384     
   4.58664994920382        1.15760594388531        1.38561320980922     
  0.389335833477416        5.24990046182138        1.63510537378359     
  0.786533937559934        1.74035840574381        5.39241537446675     
   4.33188061838915        5.13695794287324        1.77071005726086     
   4.94872921282975        1.58715229576615        5.48786325974162     
  0.684863412368408        5.58893393519822        5.68709442221114     
   4.84831644480461        5.61408030220389        5.59335004724689     
   2.44294383866349        3.48359696170956        3.59822329233056     
   6.52815074948639        3.51746390793132        3.49526372831402     
   2.58106758617513        7.45225520018218        3.95639814307573     
   6.58493125222943        7.37725273912684        3.66358702329586     
   2.65476023479513        3.27619016653134        7.39153417696666     
   6.71138223711441        3.48116206548886        7.55472103056206     
   2.62964909348913        7.46322715102162        7.54436263838957     
   6.46220825493035        7.49509571668670        7.48008146960938     
   2.22323344768718        3.63766563592946        1.73925496815002     
   2.16539197717588        1.16692610756072        3.49502278408639     
  0.679711873811414        3.60031991197745        3.82012723997327     
   7.09458319169094        3.52120995582664        1.57587411507089     
   7.54295787377082        1.71379704691442        3.66345271282905     
   4.40493943518738        3.12270028736646        3.23355891442580     
   3.12942004062612        7.46323150590603        1.56140310315933     
   3.19214396914473        5.35610895861625        3.95331757102808     
  0.474142266572813        6.66883718038881        3.68675192049699     
   6.36835022576570        7.61322204919268        1.64815340313540     
   6.08041872055280        5.40353004863383        3.42013567034526     
   4.86069413454957        7.88514017673774        3.88512379561676     
   3.09448971317822        3.35778653238653        5.48529187428390     
   2.52132120505359        1.12587828454508        7.61850911086248     
  0.667250822244689        3.71135862847489        7.11255305098827     
   6.28178966116269        3.69507034664052        5.65275127954586     
   7.00891944477846        1.34241505028821        7.20954863831165     
   4.58625374616626        3.04318553907464        7.75595799512056     
   2.11778857075684        7.55635679376461        5.81158494736036     
   2.93871054692270        5.50135317097535        7.41939706751182     
  0.466076736083092        6.93107504252954        7.79130464878065     
   6.83964148787980        7.19664557992465        5.48268993197129     
   6.07876965967246        5.56148617974765        7.77669640128141     
   4.53372351686519        8.06799844457990        6.98314655771811     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.544840892180     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.130034686344535       5.446149391318542E-002  1.159452227994181E-002
 -0.783102030203842      -0.111500347599527        1.55659529365318     
 -0.277459037905034      -0.520903264087520       0.427832342888590     
 -1.880377057927203E-002  -1.15611965270092        1.07296578717829     
  0.253882866214369       0.867473647790350      -0.596865190134363     
 -0.604299543273423       0.461664824077218      -0.620629228421370     
   1.10289444087691      -0.682461318557037       0.110296550913578     
  -1.22699046699274      -0.504070187846332       0.260113504489317     
   3.63872296912450      -0.827639200046224       0.185028043329181     
  0.962717694071093       5.232074951706949E-002  0.517595178243287     
   1.01739916556459      -0.303922144870309       -2.06421543990129     
   1.44093300086810       0.561220638776687       -1.55602152630397     
 -0.271385019963073        1.06354553629762       0.742843865055879     
 -0.828112180136201       0.435005533896511       -1.79960894872139     
  0.420909980478003       -1.31387385447687       0.137044589370198     
   1.55462797137277       0.229917247441341       0.219366131048164     
  3.908142035629644E-003  8.100127989541618E-002  -1.69379530476683     
  0.124516790729408      -0.124831706191172      -7.104367130800118E-002
  -1.51169992510788        1.16300848050022        1.04676663455294     
  0.286642394898818      -0.708551466457206        1.08773169275079     
  -2.61823376006080      -0.347668272373728      -0.312116981931643     
   1.03974329910509       -1.12566690279962      -0.484276219492557     
 -0.453767627877902      -0.490556587623657        1.76845222122511     
  -1.24310602994808        2.18654811853945      -0.523613456250842     
  0.237733820244133       0.508387370798764       -2.48637839313965     
  0.422152452707919        1.06295915619814       0.170985339634261     
  0.422742168075806      -0.426569146345632      -0.211091316731903     
  -1.59679675984217       0.976883127605940       0.474371224441049     
 -0.849095759125196       -1.38418340094110       0.742291674559972     
  -1.74302053940257        1.52846695189960       0.678197266661041     
  8.294527015395223E-003  -1.23694308736696       0.383704937231787     
  0.662810255510651      -0.763984179795713      -0.928536018665004     
 -0.486171683890968       0.561963320181767       0.234521510829118     
  2.641724304774596E-002 -7.301068386960720E-002  0.206538316876965     
 -0.524280253476612       0.381630562206127       -1.86060215476909     
  8.245377415804661E-002  0.696178595508074      -0.204198275969721     
  0.834741063682175       0.205708532891685       0.678304511260091     
  -1.05718188177761       0.212978855570802        2.48661156039066     
  0.673748880030423      -4.267429072190592E-002 -0.371214903901177     
  0.752703707213011       -1.13958962029336       0.582792521557906     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4527351649829       -7.34126166345125        52.3716856265092     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.70525407353967       -11.5590990471331        3.12194762236009     
**************************************************
     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
--------------------------------------------------
  7.592767212108349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09125456592059       0.378965141431932       2.513190475102537E-002
  5.135836196530155E-002   8.20598437750302       7.788853476961854E-002
 -4.033319793944771E-002 -4.392979931710523E-002   7.76331388486688     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.576386703854077        1.02322239203906        1.64152775339109     
   4.59672898540521        1.14071656792289        1.40173582638405     
  0.393165281420250        5.23674455888904        1.63975779796647     
  0.746163031742517        1.72648182167191        5.39772635798589     
   4.33626233808206        5.14887095768225        1.79969709934045     
   4.95969088315586        1.58231497539024        5.50268729359732     
  0.685983014990437        5.59344962620482        5.69550790704859     
   4.85057924266858        5.62378507749361        5.62519374019962     
   2.45059204784629        3.47169039496130        3.59398562509380     
   6.47806926705092        3.53891659933855        3.53048120305496     
   2.58662468353465        7.46618219102542        3.98647691532491     
   6.60452846843124        7.35185190307622        3.66127721959410     
   2.67926863373414        3.26643733841893        7.39607859738126     
   6.71306230127311        3.45716286122861        7.53539653164817     
   2.64816634922278        7.44261874730439        7.56932487101847     
   6.45647321056601        7.50307433327311        7.50474711173341     
   2.29805646391840        3.62259378443128        1.72850607242640     
   2.15270239983275        1.21119852963284        3.48559671814662     
  0.654175673553494        3.62564413258314        3.83598493120504     
   7.07287602615506        3.48964434282843        1.60622365976202     
   7.53819771931290        1.71398298846652        3.67404380887956     
   4.41273866239899        3.05296793247113        3.22045894404169     
   3.18205784997411        7.46453018201601        1.59481321189509     
   3.23560607723610        5.37707723535358        3.98087190611246     
  0.523880655230925        6.69629202043456        3.66891076942844     
   6.41444952188703        7.64768859396180        1.67926043845005     
   6.10311280184819        5.37647624113208        3.49353489707388     
   4.86416808760802        7.92685465565278        3.85612730009941     
   3.07800342241897        3.28659338487326        5.48333203007454     
   2.60204917630166        1.08986022383822        7.59790805621383     
  0.671300894394903        3.72793746739523        7.11800884544928     
   6.24504801434780        3.68878479058794        5.70014898586465     
   7.01983792090340        1.34151971683205        7.21221599104360     
   4.52916717077084        3.02949037148627        7.69501052492980     
   2.11398850124161        7.55455182295232        5.85479982659009     
   2.95733894828852        5.54385743255671        7.46692548765912     
  0.512411510355120        7.01196782706725       0.146108808844376     
   6.86227973636482        7.17813846748292        5.49004813010389     
   6.05900304434464        5.59478208850920        7.76212960140067     
   4.53042546311314        8.06471990214801        7.01834773583767     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.481332722280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.100666256645444      -0.116474691583637       0.198014880932988     
 -0.785265203120780       0.112910966488966        1.74346270964611     
 -0.150731958811363      -0.624952293445803       0.533014622006339     
  0.395866029213701      -0.980835412788394       0.684468539537990     
  0.244124678641162       0.822226723986092      -0.598492949545816     
 -0.931147384519572       0.274920282509808      -0.850873980484958     
   1.13911685192305      -0.564939398688405      -6.977567632334034E-002
  -1.24805518670805      -0.329971814157656       0.276771615958789     
   2.99092419768490       -1.00847819578841       0.509913854626772     
   1.54113366325369      -0.833171210836052       0.308020948613013     
   1.04025636193274      -6.827025084314865E-002  -2.13910809994425     
   1.12451043825593        1.09485450262627       -1.27753514153607     
 -0.903360047082369       0.954151739044544       0.468577923575408     
 -0.724856757369376       0.561110573904538      -0.541960341164890     
  0.502888766343241      -0.714657382116531       0.547283444529188     
   1.69859852772664       0.194632201384783       0.211804108111657     
 -0.405333040676896       0.287793903897627       -1.61270363852562     
  6.076518003775244E-002 -0.467178134909642       1.733435253734214E-002
 -0.770894638510202        1.13352954306727       0.862548632710153     
  0.119503385302475      -0.431518367182533       0.436516160416576     
  -2.66682381648985      -0.187745941865836      -0.120171819040760     
   1.03330266069406      -0.644991002904750      -0.291645769071646     
 -0.548581451609126      -0.600962991333099        1.52546547983072     
  -1.36041932152872        1.72629555221211      -0.600649408315685     
  6.340899996505341E-002  0.294947922384299       -2.18453932774644     
  0.285724086429951       0.772428624602817       0.281310080270173     
  0.127122492005184      -3.205592981023556E-002 -0.561629867324953     
  -1.12508382174344       0.718545949309565       0.680329671826219     
 -0.859145357355795      -0.981946761617660       0.645310227386136     
  -2.23561172528471        1.93465374250496       0.842049249383883     
  4.714358362437181E-002  -1.29535293657989       0.443800181444755     
  0.797350617992014      -0.724808680715008       -1.43398788951186     
 -0.593167753927774       0.504222437219750       0.130436232975008     
  0.922756871812863       6.097551272428346E-003  0.594387688357891     
 -0.675826425577601       0.288272978768422       -2.05819045287389     
  2.166987151966636E-002  5.156816238608779E-002 -0.359809154678065     
   1.20643252588789       0.143770011134511       7.188192728731641E-002
  -1.18469666615872       0.385752028610619        2.36298382363690     
  0.773480321302935      -0.167619133685060      -1.409018389017085E-002
  0.942264871896269       -1.50997561258335       0.320201120837200     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7240979882515       -3.01297049190442        51.7783211093253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.16183720087508       -12.6735710225390        4.08558617853578     
**************************************************
     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
--------------------------------------------------
  7.716064062643435E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19480616962684       0.193207662324780       0.339280084122285     
  4.920297839646588E-002   8.10848165071812       0.376429826977270     
 -4.197835268698343E-002 -4.572165618870360E-002   8.07997245261563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.393794701917016       0.922831316259671        1.63379371407715     
   4.50223332620119        1.34294025944789        1.97983842689174     
  0.406796385888673        4.85045693673394        1.87888306048460     
  0.543273496890491        1.17200190270008        5.77592737960525     
   4.72332194851435        5.10123202106158        2.16198682582630     
   4.56457031696165        1.17665003166317        5.98017886310615     
   1.10565768560215        5.22151729437538        5.79326557681579     
   4.95005977137279        5.68363431408473        6.22575428273446     
   2.60320001058954        3.16277383217615        3.90950302438331     
   6.73277647572893        3.31840956456778        4.36634519586557     
   2.55032492217846        7.25734151336582        4.03151970113364     
   7.03717226134183        7.35990260740167        4.27928321570141     
   2.69836208093168        3.25277977147171        7.99886052790308     
   6.75869328591584        3.32623189216605        8.11346887333351     
   2.65225110121844        7.25791076683696        7.92649389001283     
   6.58484405185287        7.32435392474729        8.28092807914132     
   2.30410293848925        3.62651673795338        2.05687827669177     
   2.55256765595003        1.14962401283582        3.42880596898204     
  0.698493668974328        3.54516682731318        4.27549526037037     
   7.30418320728568        3.18405229844073        1.95063935660716     
   7.32821358618734        1.19488737294436        4.23304911219797     
   4.92913071190949        2.81511918837772        3.63044634837979     
   3.02043011058096        6.87730404899087        2.15478316573466     
   2.92229745778258        5.15861165456147        4.49903448517602     
  0.604546532436080        6.74663757639895        3.86021842403399     
   6.76227655860672        7.84210457251794        2.43299970044991     
   6.58576227816020        5.45410353034703        3.83403119504057     
   5.15347723269946        7.81200033589023        4.74714563591547     
   2.68002519612158        2.71628748840652        5.70023158718406     
   2.82688015059132        1.24994759776068       0.196045856107821     
  0.756545750871116        3.15765294712339        7.52542319948756     
   5.99518200247449        3.55043576077024        6.38336419525880     
   6.71716617106357        1.47017989581251        7.77583628020689     
   4.43450405401918        3.33872985553277       0.599578246317997     
   2.34549040338251        7.59261640716125        5.83770341357395     
   2.95209302129265        5.03560886333563        7.63226270993377     
  0.222436639611913        7.17259342726620        8.40674956885530     
   7.15025372303748        7.03825480424094        6.29474581121919     
   6.39737848233548        5.21014811457157        8.40787349478586     
   4.61914198316847        7.37784742360386        7.71274262108432     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.523604683127     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.549058230337607       0.572307982694267      -0.419274757608384     
  0.268452332439581       -1.28289537394236      -0.509429121400804     
  5.522948900525319E-002   1.37272647859609      -2.798143932842810E-002
  0.253309009951859       0.471606968413972       0.355286372413638     
 -0.859240669482065       5.342295282627708E-002 -0.213127850205209     
  0.373288505926590        2.00284981083437      -0.483565146039208     
  -1.43585614666735      -0.366499095913321        2.00342177261507     
  0.104966513453110       -1.68455073042515       -1.13517995921918     
  0.276417405652860      -0.171903308964310      -5.431204121338534E-002
  0.333254267516874       8.380645180067393E-002 -0.487182231159161     
   1.51845947332111      -0.118709061319817       -1.87998347942042     
  -3.01875548181972       0.561108641836437        1.45759464604787     
  -1.28904062156085       -1.81103041882466      -0.110821157889864     
 -0.631328624005487       0.221978898711641      -1.611964296885165E-002
  -1.03343243842406      -0.332213996916541        2.03177769367199     
   1.36535378602475       0.372058036497053       0.338465716039730     
  0.421849183593953      -0.126547613814084       0.170092665892271     
 -0.633442182714299      -4.699021266609957E-002 -0.580951661487962     
  -1.81460488400985      -0.802094250680954      -0.692811597820512     
 -0.411338742719364      -0.425671136854885       0.330957121565084     
  0.819629567387377       6.863399481582393E-002  0.214138435806139     
 -0.906272843532383        1.16161289243354       0.458378891088527     
  0.172661501878601       0.214801523579081       0.472873719391053     
   1.37179063735682       0.717333780994022      -0.793798146775820     
  0.968416306505767      -0.130481212593864       -1.19790409244332     
  -1.17084557864591      -0.113754004677633      -0.100785400727786     
 -0.371486563865904      -1.368332042798134E-002  0.103466927025643     
 -0.542311543275643      -0.923294034108230      -0.718078823400671     
  0.565392327761186      -0.701276734196223       0.977427340405768     
 -0.771361245200675       0.236954670784382      -0.615006000129037     
 -0.315486121056814       0.387321910195585      -0.130161062941662     
  0.611377978229657      -0.321499854752642       -1.60523228612579     
  0.116119262074072       -1.50866273805616      -0.191091468299674     
   2.09310225886525      -0.709520558716302       0.759396762862058     
 -0.169763577026853      -0.151164869920142        2.04997084463742     
 -0.820786645469613        2.20377600816610      -0.748920868403919     
   1.84661967202384      -0.199260119391457      -0.562173908058805     
  0.271931669493648      -0.155088636883843      -0.337839653394144     
  8.635826532166120E-002   1.11462795682992       0.875743381494445     
   1.75295882175671       0.270109637153658        1.01854270171205     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.4343538039222       -38.4418544139384       -21.7047015196703     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0121645464477       -17.3224173196418       -26.5555048720373     
**************************************************
     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
--------------------------------------------------
  7.716064062643435E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19724836947547       0.181381586636349       0.320519833309822     
  4.906007602797202E-002   8.08909659266957       0.380427908760112     
 -4.199865135375448E-002 -4.574376493293914E-002   8.08387952990219     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.390316890362208       0.906235788630473        1.62743984923436     
   4.50128035459415        1.35343462271716        1.96664242212081     
  0.403666908912515        4.84924781500053        1.88113240555561     
  0.572300044820872        1.16335674481926        5.77876244044132     
   4.73077647951250        5.07059562883322        2.15198289745014     
   4.54298467344631        1.17610117356187        5.98167051048967     
   1.11409236078394        5.18123654067495        5.79625084052338     
   4.96191066104576        5.65901499259678        6.19933397203541     
   2.63116620314122        3.17226263470067        3.91435555886555     
   6.72535867602168        3.29105347613276        4.37780458900642     
   2.58820301734996        7.23977177487649        4.00748525943297     
   7.04056696111321        7.27834545768388        4.26140692079854     
   2.69315698462616        3.24147519476485        7.98773609075226     
   6.77299048280754        3.28878091381818        8.11138564041508     
   2.66034148745471        7.21290548713421        7.93573581410191     
   6.57211648077821        7.29041136508820        8.28214031392154     
   2.28663090600454        3.58367390535853        2.01392613508745     
   2.49595817335791        1.17035532622465        3.44952454994489     
  0.621294670925899        3.56684594848117        4.27333427622711     
   7.32185753935169        3.19204096194687        1.96599374730470     
   7.35220120330141        1.19352774863363        4.25742279642024     
   4.84895526409678        2.85898133021718        3.62005904639085     
   3.00560771356019        6.86422014480078        2.13753101969144     
   2.96447566966078        5.12370692168907        4.46455838085871     
  0.590107744892836        6.70122379304248        3.82408228921239     
   6.72878998826163        7.86005326293174        2.41426442133815     
   6.57302019300819        5.46672173733934        3.87802501105067     
   5.19900753313419        7.78463292639050        4.71928370611947     
   2.67072296015852        2.66572281363387        5.66076097943523     
   2.82489861351512        1.24596803339920       0.167277607430427     
  0.759557555686299        3.20522132346139        7.50993946566315     
   5.97557920438468        3.47583667765173        6.30931137271284     
   6.67168537345136        1.49069049881936        7.78169166747618     
   4.38411033144555        3.27682464966303       0.614265800628909     
   2.36005175097639        7.54890811812937        5.80560366082322     
   2.97455375907882        5.06466245728944        7.65232326333675     
  0.188374783706098        7.24477693769741       0.355510601763369     
   7.16741670444787        6.95327129925987        6.36244817390135     
   6.44144911780887        5.21984842321526        8.37014965012975     
   4.59201769763217        7.33884728411858        7.73334002224712     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.426296440593     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.549284838058596       0.702430144038593      -2.579517561355165E-002
  0.153105907386506       -1.57476063565122      -0.398579176995542     
  0.314025353354919        1.34106500718930       5.108065955617950E-003
  6.632066391633570E-002  0.394867886684859       7.621411126110268E-002
 -0.946135671793951       0.206928429168085      -0.336813138891675     
  0.639258793217853        1.57801937375824      -0.471908177017203     
  -1.34045366720663       5.798831908104330E-003   1.83977002867625     
  0.186324221035892       -1.47521919694775      -0.873489397155361     
 -0.246263113293843      -0.243914464871038      -0.974299231583615     
  0.281113446265314      -8.247961984875070E-003 -0.721382283117701     
  0.914640869161985      -0.148565923098190       -1.73647610582962     
  -3.05189038551263        1.67867775197962        1.56220275311483     
  -1.73629343577789       -1.35291856353199      -5.022208640897358E-002
 -0.778083541513392        1.16972933050588      -0.473092924103162     
  -1.17950417133700      -0.269238189702579        1.91452307828352     
  0.775199310076014       0.477838865430934       0.292419344574699     
  0.301334783240197       2.924221970828035E-002  0.669512347695563     
 -0.365877803829522      -0.263135287791300      -0.798163150691773     
  -1.06408925116214      -0.928168906876717      -0.651423300418508     
 -0.770415344602291      -0.614297930995051       0.153218960215070     
  0.710118383935526      -0.141545272093845       9.795537910401021E-002
 -0.318786261856232        1.06177347528634       0.410654708555715     
  0.273371022658044       0.187029930330094       0.444444695512488     
   1.03961288630678       0.659788054186712      -0.626796770684220     
   1.52283874385589      -0.144052726327607       -1.04528002817337     
  -1.25395941052256      -0.358440040003301       0.178516008947880     
 -0.592657025830385      -0.500924581842907      -0.256963888064101     
 -0.946220207175462      -0.776830105924049      -0.312837576747344     
  0.453760108566467      -0.401971075015599        1.53691774987295     
 -0.891178416386171       0.135003710443280      -0.725053281609629     
 -0.254820134483230       0.231780283475184      -0.178406023007878     
  0.573186567076096      -7.470026657713320E-002 -0.765751414265338     
  0.187853039124529       -2.02384674651950      -0.132199728623684     
   2.87713959110863      -0.204962940858328       0.645881515618471     
 -0.167057676166082      -0.167674163347263        2.32054781564864     
 -0.835414695964820        1.40946946185620      -0.775217853514613     
   2.66923298565155      -0.275023053727275      -0.493197600430540     
  0.226071960407853       4.044384454000020E-002  -1.05888091083266     
 -0.244416136673704       0.225557903880834        1.07451558654236     
   2.29524448352099       0.394297453941163       0.669058763169816     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5355618590133       -31.2345291260662       -25.6534078306364     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.44350721066487       -16.3590129540741       -26.3225008881856     
**************************************************
     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
--------------------------------------------------
  7.716064062643435E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19951977184509       0.167870814190911       0.299258649244148     
  4.892542736903948E-002   8.06822626725924       0.381010611716319     
 -4.201113828730971E-002 -4.575736535430186E-002   8.08628300866831     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.387357132168879       0.889711222885192        1.62062378616918     
   4.50017895337661        1.35980277204293        1.95135090425357     
  0.401453846431358        4.84906652944559        1.88075985745398     
  0.602079769301751        1.15321486119683        5.77935798068071     
   4.73754525593324        5.03873428933550        2.13690143609979     
   4.52127345493280        1.17710505903338        5.97999955826864     
   1.12232975462596        5.14050404433961        5.79810531857746     
   4.97264356157713        5.62984962085017        6.16663933617871     
   2.65823592302100        3.17954635269857        3.91259413257720     
   6.71918960252542        3.26137829001295        4.38125970915716     
   2.62899101852998        7.22043325978850        3.96999463274885     
   7.03063835982537        7.20270861194459        4.24693303713515     
   2.68099858460721        3.22465862432602        7.97339381612010     
   6.78306657345330        3.25404096362965        8.10407812670880     
   2.66088478169068        7.16204052728208        7.94817569656457     
   6.56524499817473        7.25406505312447        8.27939614169998     
   2.27239897245891        3.53966477416803        1.97674291595606     
   2.43440674443023        1.18646664495172        3.46014833233832     
  0.529994039431244        3.58111439874904        4.25798474761754     
   7.32746540811722        3.18561584844270        1.97805226057239     
   7.38821991822808        1.18835767816236        4.28435275527400     
   4.75907585165538        2.91737880687090        3.61314198959230     
   2.99768089298710        6.85164307395806        2.12295503600904     
   3.02270818262559        5.10158586616719        4.41607309025231     
  0.590261299831992        6.65291019800989        3.76993479524915     
   6.67770671651214        7.87208531234871        2.39559005384070     
   6.55088160776348        5.46706580952123        3.91507708503337     
   5.23299568738132        7.73981471837144        4.67923775287522     
   2.66380135779738        2.61178285447630        5.63510238080516     
   2.76548159765637        1.20411172233784        8.21314391991493     
  0.756678960505574        3.25019759767552        7.48666581481463     
   5.96075876555754        3.39982486643857        6.21666833513002     
   6.62595728888240        1.48234191481047        7.77910314779346     
   4.37615718985525        3.20800179459029       0.636515422640634     
   2.36991653745762        7.49943588092848        5.79818838088087     
   2.98627025210642        5.11257213424031        7.65186827050776     
  0.148218406273663        7.26774081547390       0.375170299524575     
   7.18767033357084        6.86798066667121        6.40336951975177     
   6.47753497868232        5.22343789010139        8.34580204691157     
   4.60051277417826        7.29868250990053        7.75751072375050     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.437193031968     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.515765959513814       0.781214230963391       0.424481716598807     
  6.971383437889132E-002  -1.86722109529032      -0.192103033021481     
  0.576223516733906        1.21642406666135       0.107745607242907     
 -6.741703392914421E-003  0.257178987027873      -0.147233710128716     
  -1.02408200455477       0.356140468797334      -0.312703169054461     
  0.819685133285664        1.10685227529961      -0.422381792326003     
  -1.15703841553220       0.378750249649587        1.40150202825542     
  0.160972628500293       -1.21058861306824      -0.652665930364063     
 -0.682812180534450      -0.442409188959215       -1.60629102289288     
  0.275945206094052      -7.822896759276166E-002  -1.18874758546869     
  0.314093796597031      -0.127235868528374      -0.905060543881764     
  -2.26445691826172        2.72066695161771        1.48851126391378     
  -1.38237600466300      -0.780131773286433       0.123410743859990     
 -0.855427553515172        1.61083415477076      -0.679862328218696     
 -0.899400604603850      -5.533672145550463E-003   1.76070713266133     
  0.364983800094983       0.644045900113909       0.283448468460440     
  0.128092138095657       0.298599519988581        1.07598217907712     
 -0.100295173892800      -0.530878536555016      -0.942526063547646     
 -0.442054737713981      -0.872284179648820      -0.381297461864064     
  -1.05811198542524      -0.732804134107106      -3.466352424112174E-002
  0.424594559995675      -0.308738461620538      -0.104844797578799     
  0.426827349218230       0.683877689772378       0.279531696003642     
  0.351008431381302       0.205389555981583       0.209914996305139     
  0.574608615679343       0.668385540522088      -0.317462317551972     
   1.41165750075498      -5.854115134820887E-002 -0.848910935827339     
  -1.10350374850861      -0.550339575302573       0.264638040210437     
 -0.829444023482756       -1.23369600894163      -0.622430382203677     
  -1.37930101810152      -0.515888159353728       0.161142556685721     
  0.343548363955053       1.630269395418002E-002   1.71970388695900     
 -0.904805044835999      -0.173583923170154      -0.767819984275295     
 -0.279943692764702       8.583824316975996E-002 -0.126500072287389     
  0.482086403502062       0.181026588916138       0.127474448761600     
  0.232984803197117       -2.08638143709705      -7.726425859972876E-002
   2.71703583883891       0.434329323198232       4.980107749875939E-002
 -5.870974200296211E-002 -0.192676054926319        1.93309203365645     
 -0.803147691024670       0.317772541399778      -0.677602241503290     
   3.13875854769074      -0.373057711780081      -0.402024631226053     
  0.178416665620678       0.172328416202624       -1.55484099692135     
 -0.421622174760510      -0.549862293297948        1.17279438025790     
   2.17361980519797       0.529504396145127       0.390196376045303     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.9882998158858       -22.6559341643991       -26.0781946697184     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.69687606170852       -15.3812556874480       -26.6160450033035     
**************************************************
     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
--------------------------------------------------
  7.716064062643435E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20150044409169       0.154023046303582       0.272833707378870     
  4.878490858300116E-002   8.04550105469494       0.380463435617242     
 -4.201992880876609E-002 -4.576693974621286E-002   8.08797500386971     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.385163114805427       0.873955579425796        1.61445397152041     
   4.49874638331507        1.36167157789375        1.93276749126373     
  0.398143843014610        4.85035991821768        1.88117408508144     
  0.631440714966798        1.14372824949567        5.77899255519908     
   4.74216364893765        5.00668577828677        2.11818410659605     
   4.50106013843554        1.17898721632342        5.97379843514820     
   1.12867255827361        5.10013813056970        5.79933146142387     
   4.98313458335239        5.59826442852230        6.12768935115753     
   2.68535810775233        3.18444188431372        3.89971181806460     
   6.71363393729201        3.22886481257786        4.37471838077159     
   2.67109813660539        7.19718597773827        3.92493767994655     
   7.01343399762904        7.13751531464480        4.23688782889834     
   2.66314051252848        3.20407752469491        7.95766143527883     
   6.78746103657964        3.22344595820652        8.09092772707377     
   2.65669930733865        7.11023210772303        7.96244378484636     
   6.56122648547390        7.21833660957888        8.27245023970124     
   2.26014246892782        3.50164607218019        1.94966256379504     
   2.37261389465846        1.19482178343914        3.45906268071402     
  0.437409663543878        3.59132602692408        4.23681141877285     
   7.31749741002599        3.17061327336837        1.98290109491255     
   7.42783010766897        1.17967061856262        4.30395775518616     
   4.66702199424968        2.98381997085673        3.60436473108649     
   2.99257656242994        6.84087864859462        2.11042960605649     
   3.08950978374439        5.08732761027991        4.36131587966363     
  0.609454308123424        6.60234640099099        3.70387776428114     
   6.61372448407756        7.87719906794367        2.37556171937504     
   6.51256687225661        5.45012075461429        3.93663657940165     
   5.25157053371442        7.68237004243061        4.63407804760424     
   2.66170299268874        2.55763770988695        5.63300861972231     
   2.73224588748788        1.20665631163468        8.15795063551156     
  0.751016094298912        3.29760450055515        7.45293679414304     
   5.95426382998488        3.33208717607628        6.11653792954933     
   6.58377584819073        1.44796836632504        7.77340947233726     
   4.40681035694794        3.14595879626224       0.656806307329325     
   2.37220768787953        7.45232131998291        5.81691837030905     
   2.98533126280440        5.16283021618249        7.63868293452579     
  0.151078595391115        7.28289746932319       0.382891835134045     
   7.21254087851700        6.78751725728187        6.41707019844913     
   6.50801942651220        5.21562674633029        8.33275542169702     
   4.64476056147652        7.26698153298288        7.78665055393162     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.426343796717     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.404520507114012       0.777403466199329       0.813870550287085     
  4.372150127312902E-002  -2.23652813347560       6.222955543895615E-002
  0.649302488439876        1.09046451489299       0.176110585528133     
 -4.537270121659616E-002  4.108864982744595E-002 -0.211397323895143     
 -0.982049622781325       0.585124915161974      -0.216635049456280     
  0.989481549929321       0.583578389052284      -0.276767469712034     
  -1.01809226252877       0.800585890375802       0.857939261791800     
  8.501805634562778E-002 -0.905752898932205      -0.404000788828973     
  -1.26117512385780      -0.760541748018894       -1.57915788950533     
  0.316909426691633      -0.128999568717655       -1.94958142709207     
 -0.284359275104077      -0.100178798590619       0.349208716806793     
 -0.981134207104600        3.42696663417175        1.23027156221564     
 -0.640165891915466      -0.325349264899017       0.431628330152804     
 -0.906055761900364        1.50806324103130      -0.676395197980075     
 -0.512994911998563       0.527074845112726        1.57370931555258     
  0.540172382038968       0.868188630495482       0.345923980574529     
  8.752604111712982E-002  0.489459703925150        1.12893616492119     
  0.167127778425574      -0.686333263886470      -0.968105894867612     
  0.182843522293950      -0.694294413694911      -2.014040897655301E-002
  -1.19032602209944      -0.781613179413303      -0.199367965827606     
  3.281348078811891E-002 -0.521091561598539      -0.374506261165767     
   1.39396767733312       5.032076098243394E-002  6.818393221754811E-002
  0.446576592638986       0.217464779820656      -0.248734726699004     
  0.109638632619332       0.752773387495408      -3.527383383701690E-003
  0.704115663038444       0.121320184718667      -0.559252688865114     
 -0.712321675685736      -0.715254450896430       0.217957392937280     
 -0.941971918682591       -1.79013278617624      -0.893155248492354     
  -1.77750491429942      -0.201626092283909       0.615543702784097     
  0.252270142454858       0.630311076269471        1.35827797976344     
 -0.791739427077453      -0.313996164081999      -0.627034996277190     
 -0.270512361841640      -0.127278675117651       8.756835447270105E-002
  0.262804073145343       0.378166630759510        1.12394921605273     
  0.292899165686520       -1.65518326755835      -7.338228450794874E-002
   1.84901423871467        1.09119395195324      -0.834902884031200     
  0.156435283337909      -0.217390899955125        1.16329097294860     
 -0.684926620810632      -0.987557281005942      -0.561495850119053     
   2.93310053450873      -0.512802406504904      -0.336317876285468     
  8.972499527417151E-002  0.237588360306747       -1.88596679685850     
 -0.506916539464357       -1.05474743304524        1.18992515479492     
   1.52497525974076       0.535502910459940       0.112377126732417     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.9603344832226       -13.4243043061532       -26.1753217788003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.28130883267993       -15.1109742334029       -27.1022518396813     
**************************************************
     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
--------------------------------------------------
  7.716064062643435E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98158088124763      -8.976191695268053E-002  5.979139927415829E-002
  5.312335102107573E-002   8.20255561324412      -0.268377378222628     
 -4.229631713767594E-002 -4.606797423959937E-002   8.14117409200943     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.661512755903703       0.893461425837634        1.57622896784875     
   4.66170724452126       0.381449630565945        1.53633788136867     
  0.664751907127293        4.79879053896630        1.51556469219081     
  0.459204747464580       0.533057579484794        5.97019723027991     
   4.73799870140260        4.81585301480635        1.60315962256676     
   4.28260085360002       0.364912057876451        5.69380946963879     
  0.641326472348449        4.62830892739887        5.60942538518214     
   4.56855012657503        4.41581176787028        5.56872257137499     
   2.56714140611058        2.61860225910156        3.46813749868117     
   6.37614960022381        2.44106648078116        3.73610700046215     
   2.65281389015701        6.60915428993761        3.34626723361856     
   6.67149908900524        6.64833754395428        3.74803655003637     
   2.59402975704661        2.54424259072876        7.53787123873744     
   6.23520358549926        2.47823924774348        7.72539075531423     
   2.57198925121201        6.48943187743950        7.48738439841767     
   6.39482615473553        6.43321642323995        7.60395983556806     
   2.54906769677152        3.14213580895400        1.12574293224104     
   2.98264649320585       0.386868953498740        3.20013442208404     
  0.681821004875354        2.42558210486844        3.39997609084097     
   6.52210301024905        2.34658358544883        1.59264776258198     
   6.14586902271996       0.448172993495549        4.23814005101053     
   4.41136370326479        2.74937356346273        3.39563078001461     
   2.95286343900332        6.19361226762589        1.28744725384571     
   2.24832654820665        4.62541855164520        3.56738658271169     
  0.471921774764163        7.35133428501332        2.67764178639572     
   6.17360377383178        6.72756055607286        1.38077401163272     
   6.99130600499274        4.64107944965278        3.44639891622262     
   4.42094827996451        6.28613200974895        4.05743383305188     
   2.72068160353088        2.38504262553880        5.52227356626699     
   1.96035575959621       0.565286996782988        7.96212335076568     
  0.657889123187257        2.86433416511899        7.21435277894461     
   6.39484691579705        2.86464050886258        5.81035638371136     
   6.67767340322353       0.238073195027176        7.40317883080251     
   4.40395349175643        1.86091105973872        7.43108113784363     
   2.10525706923487        6.73718017081441        5.64757624143655     
   2.77075612261742        4.41377093590983        6.77195234306314     
  0.613470928339127        5.98257353428153        7.82842941793730     
   6.69079863195673        6.30034992174686        5.87948279058117     
   6.04829012684534        4.51035342656316        7.92715755609116     
   4.28041847852744        6.85354889566814        7.24710327479845     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.944579940544     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.10995324748244      -0.158998837608834       0.570976532669672     
 -0.211818773661370       0.268922820616353      -5.634626203496818E-002
 -0.118498537726820      -0.541324365620888       0.602328643702481     
 -0.201195338148658       0.237712137497596      -0.490502048881450     
 -0.244713604201915       -1.48188954718337        1.04091746276168     
  0.321550570360578      -0.753914704883934      -0.710401212744356     
 -0.390499761197955      -0.299010598216334      -8.268833494208287E-002
  0.658460789770215       0.537440979699941      -0.728665457534345     
 -0.244887061691178      -0.174761972688119       0.481656730176492     
   1.26469834585616       0.528214763728437      -0.481971824070427     
 -0.937050314655409       0.521296807248722       0.235327560851942     
 -0.304012565736614       0.299345586026100      -0.900643973134289     
  -1.73971133370071       0.620307974724377       -2.21306000087665     
   2.04461841059710       0.387482179699013      -0.235498971717623     
  -2.96766519427353      -0.721474207557797        1.13018495224228     
  0.530393964029438       0.913858195263710        1.24110572572133     
  9.653747250915534E-002 -0.396430214949293        1.34780572438436     
 -8.710597888257886E-002 -6.360431539013452E-002  7.827719245016861E-002
 -0.473326333177006      -0.368485310297340       0.363080528186938     
 -0.382918733314342      -0.752483178514014      -0.766632902282487     
  0.408826912641831       -1.15555099404843      -0.292211820539258     
   1.08728193772391       0.755655332674247      -5.993891541020142E-002
 -0.190304319953904       0.506300761594617      -0.102233251193824     
 -0.204526081978512        1.04043639597072       9.899903112460064E-002
  0.481377382773741       -1.94285695136470        1.89729823524048     
 -0.764066495676985       0.620468911339403       0.155332126632243     
 -0.501809746507708        1.17615925671632       0.109934851518720     
  0.998850021009557       0.200781252187031      -0.932838168126652     
 -0.219066640157915       -1.80803245337190      -9.430088721042894E-002
   1.10409824007425       0.719433724334159      -0.923638377413640     
 -9.598174266069923E-002 -0.774394092933183       0.859016002341289     
  5.786261792871645E-002 -0.477995303771680      -0.749081790587939     
  6.074568772103848E-002  0.911726724576867        1.30187886567545     
 -0.487989558100328       0.435503596356886        1.79121888572307     
 -0.600663064385356        1.24753376905339       -1.33832868659391     
 -0.141554926812891      -0.380639817925663        2.22904618590718     
 -0.157146675255636       0.807285016480604      -0.679831992676513     
  0.826080379146719       -1.07390605055383       -3.36518586595074     
 -0.261691203337033      -0.359611294605368      -0.161366612131317     
   3.10549979623310       0.955016221294669      -0.158721983612114     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9262829524591       -57.6646373639603       -19.0353897394405     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.96583930853254        36.0330297190269       -15.8274863325234     
**************************************************
     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
--------------------------------------------------
  7.816212273244863E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97733848527388      -7.715501309686726E-002  5.899311079026034E-002
  5.309113742448873E-002   8.20643920215342      -0.257386394308438     
 -4.218954269895112E-002 -4.595167848557575E-002   8.12062220112878     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.673373382363196       0.891183283512607        1.55763343224754     
   4.66671242027101       0.376761822911278        1.53532694036799     
  0.662751921727515        4.81210009803555        1.51036507555288     
  0.479660905582375       0.523145702112600        5.95614559765469     
   4.72352190454790        4.83128335145027        1.60401023258960     
   4.28954209724590       0.349979741469917        5.66444647876969     
  0.626049666634944        4.63819147679159        5.56532409452074     
   4.56911146406571        4.42132332426032        5.54837114523963     
   2.56014650234679        2.59143033970098        3.47263705693361     
   6.37167971804341        2.47875865288543        3.71618346268354     
   2.67053779724969        6.61609720541786        3.35525726525543     
   6.64051728513891        6.65601658721000        3.76821467310707     
   2.56710318727577        2.54835359157635        7.53498557905395     
   6.24707553747997        2.46433458246197        7.71937757798171     
   2.58490128675280        6.49190253233109        7.45763079576643     
   6.40129592149268        6.46559403890148        7.59917637455293     
   2.49376772740117        3.14037777024676        1.14265777104337     
   2.93419338727779       0.322353362693147        3.24532799119149     
  0.725768187483523        2.45324638759887        3.31731476131138     
   6.59059330388248        2.33895825867639        1.61267576750349     
   6.18938755598917       0.446548897012405        4.21916083735886     
   4.37771634359644        2.78704065858638        3.38246387446184     
   2.97061304822054        6.17652308304877        1.33817541463097     
   2.20938186576696        4.62594953710468        3.55939604469215     
  0.415841897788638        7.33180351735996        2.64242194200672     
   6.09473263499706        6.73770020809842        1.41971111325209     
   6.97109109693652        4.58054236917475        3.47800606894450     
   4.46792835914273        6.33367437897323        4.09303161220210     
   2.76838384096404        2.38667983168132        5.52159351307122     
   1.90840883683464       0.567096060906750        7.94253159730365     
  0.663621711239440        2.88710510232997        7.14607079731634     
   6.44798422125460        2.85989446358550        5.78178713522261     
   6.64167789669494       0.283763488376521        7.39501492706344     
   4.40389565244638        1.88661886661856        7.43627010049243     
   2.10496183805299        6.73823717224322        5.62524970495626     
   2.83344476711328        4.41580080992901        6.79600984689450     
  0.636162364604088        5.94637162023751        7.87410828801016     
   6.67985222847398        6.29306703961033        5.86711253192428     
   6.02494291875817        4.50000240524476        7.89068966059720     
   4.33629387660705        6.87876641620558        7.21393110754796     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.728283329481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.53415903280899      -0.158091673935438        1.29548031036939     
 -0.273374780538840       0.397420253327142      -4.545982318950674E-003
 -0.230944681449077       -1.20015755275963        1.56415744495037     
 -0.551331147550011       0.439593738084133      -0.649330723003580     
 -5.788620122590694E-002  -1.97773446579564       0.895510276076169     
  0.520695930490167      -0.265946771738320      -0.437856384950276     
 -0.234118715340943      -0.478559165317377       1.510106664050881E-002
  0.952582876627492       0.263314110356668      -0.661553401455103     
 -0.145373465534584       0.278349985297518       0.366130695139390     
   1.38818763618304       0.307452874456594      -0.253825526669500     
  -1.13136976294217       1.688017330050172E-002  0.268924943759301     
 -0.131434073611412       0.213545253260231       -1.19703974863128     
  -1.05009909462575       0.859079918498258       -2.39431167969262     
   1.97503100238235       0.538444636275135      -0.404941206174532     
  -2.09382634384383      -0.774665341741120        1.44989537037151     
  0.233831084213473       0.432651956287741        1.13605279147184     
  0.243333205351699      -0.578463916076914        1.14618880332218     
  0.310952796651204       0.400355068379655      -8.885785741186787E-002
 -0.850431873333543      -0.568146959557522       0.772443460331488     
 -0.759188668823788      -0.709940902283722      -0.749313416197531     
  0.114680797518870      -0.506452301128048      -0.237344973232800     
   1.54053469563419       0.487918069297102      -0.156695435805440     
 -0.405146323183476       0.952770204842075      -0.727576254748159     
  0.120319093819199        1.29913847237868       0.297290487447788     
  0.500184976249817       -1.89353145088122        1.91547399666618     
 -0.399121579778863       0.591077446486953      -0.266525418416481     
 -0.620275580619195        1.24498300815917       9.023298677904186E-002
  0.731821306969419       3.319838823437673E-002 -0.984369888545090     
 -0.468140177991939       -1.80698219756914      -0.258261154188361     
   1.61229475343172       0.523772141047365       -1.42746343579832     
  3.987461563324144E-003 -0.939264854181360       0.962396462848075     
 -0.201271596911972      -0.497420283856303      -0.880463981906407     
  0.378065267447198       0.578258763304634        1.16819153383768     
 -0.757980777754518       0.158914706279979        1.71595520173579     
 -0.579841090856026        1.21664352315728       -1.09454443271358     
 -0.725816423447033      -0.379127002025721        2.23712944857638     
 -0.141572486997547        1.58672767702252       -1.82172787769396     
   1.06223834588465      -0.823078052166804       -2.67966237370103     
 -0.127409360305328      -1.191413350072665E-002 -5.922789942770852E-002
   1.77149262120253       0.789375546211597       0.154510269039134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.124895614731665       -54.4688572566831       -12.9957329280225     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.65744502506956        33.1312656294726       -15.6696562388877     
**************************************************
     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
--------------------------------------------------
  7.816212273244863E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97399564944139      -6.323322089607712E-002  5.585986395449349E-002
  5.304081940154520E-002   8.21046646958241      -0.242710928353204     
 -4.208322265565766E-002 -4.583587764654467E-002   8.10015777207484     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.682920557125109       0.888724002284793        1.54240056641456     
   4.67289111364824       0.375270858083731        1.53138899933948     
  0.658278996846336        4.82295405030150        1.50931095289736     
  0.498662668556792       0.513531933826028        5.94142053966980     
   4.70838835785548        4.84537161377477        1.60721275987841     
   4.29856720327266       0.336001131322605        5.63186031944371     
  0.610771932115586        4.64871044835670        5.52215548979619     
   4.57178300295296        4.42909300148031        5.52874251313729     
   2.55075440733469        2.56563171867788        3.47709373548586     
   6.37155480688028        2.51676780676769        3.69619548178012     
   2.68114279594266        6.62381993386173        3.36553048576958     
   6.60905775408827        6.66852291758159        3.78367072482351     
   2.53870078471953        2.55629130073559        7.52162778704635     
   6.26780901607246        2.45298890769188        7.71078471890810     
   2.58610444270471        6.49015015281984        7.43523211811007     
   6.41152095580091        6.50132315236372        7.60086690476737     
   2.44021387654740        3.13319776253192        1.18120325948570     
   2.88837801212958       0.265428100218902        3.29513893212250     
  0.754523571665421        2.47019454838698        3.24612875748091     
   6.65208936194254        2.31954547563049        1.61522550269923     
   6.23672801629663       0.444376727311455        4.19711087185594     
   4.36930872943498        2.83351370963775        3.36930806972029     
   2.98255502289215        6.17916791882796        1.37957998952960     
   2.17591523107244        4.65253439518592        3.55266059933205     
  0.376121951952635        7.28539692433985        2.64086566542020     
   6.01244796407511        6.75823537414417        1.45666420412653     
   6.94467611913521        4.53737459148345        3.51079226391586     
   4.53424061314845        6.37956400209639        4.11667188494992     
   2.80871378052145        2.36443482699286        5.52267503690296     
   1.88270071670848       0.568557906269376        7.90184502612607     
  0.668755477349129        2.89903287624744        7.09585700320593     
   6.49723116361062        2.85142564887281        5.74465052230890     
   6.61528023220493       0.334605346390187        7.40206794711300     
   4.39762909057488        1.91290537876838        7.46785108816741     
   2.09972176274783        6.76262429923993        5.59192063653243     
   2.88751051931080        4.42907483548825        6.85680629213574     
  0.668509275350804        5.93348769088743        7.89603115359746     
   6.68259957001860        6.27815496787017        5.82097096369867     
   6.00117695475668        4.48913083990848        7.85390283002174     
   4.40659742936062        6.91301828505875        7.18288204755047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.775439224133     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.74758015751015      -0.366056941347103        1.76648709866066     
 -0.411707328611645       0.721352451614606      -0.101227935807214     
 -0.342260884350179       -1.73785852396395        2.37210261508770     
 -0.866184543939637       0.588694500323891      -0.869617476298481     
  5.994475802727788E-002  -2.47180701291284       0.667540287905395     
  0.711885509494740       0.197659953969070      -7.052911205603336E-002
 -0.238766603766319      -0.599725409086712       9.135932839895533E-002
   1.11646258800236       3.830382844679178E-002 -0.434117901735948     
  0.340878923174226       0.717063344210134       0.177121322926723     
   1.48668175143249      -4.110306966512441E-003 -0.144133855225077     
  -1.33135921595307      -0.583192304064696       0.400394066396937     
  0.151901667994152       0.241238821232206       -1.52986172258412     
 -0.310913156615522       0.992724694587658       -1.93475360003060     
   1.74073147217459       0.663762790028618      -0.584280234166682     
  -1.00372689653597      -0.563230816826076        1.36079497229821     
  1.517199028084334E-002 -5.218387376144139E-002  0.205236125126431     
  0.371614890505346      -0.818870997096006       0.604949400884868     
  0.582757867687514        1.11055483643881      -0.273811151371820     
  -1.18053942861354      -0.664734052800602        1.15555701454099     
  -1.00990775199973      -0.577303570664645      -0.664392408441458     
 -0.149438427980524      -0.191610601373671      -0.148250648250239     
   1.44290534799146       0.236600046993235      -0.122062704956717     
 -0.619247096776258        1.28223342348351       -1.01359378701018     
  0.368071974679637        1.20991916747081       0.486813875916277     
  0.425495234135504       -1.66002462148409        1.73263210027442     
  0.203149088337555       0.423676322578389      -0.603448909475333     
 -0.596400248495372        1.42691269757388      -8.694684506805299E-002
  0.284783115550220      -0.185269693060775       -1.03618057417527     
 -0.671525567628511       -1.47427454066794      -0.363044671292752     
   1.80865290997448       0.395336900596586       -1.53863855681745     
  5.951558461719583E-002 -0.931237542806890       0.975535159601891     
 -0.492863391614184      -0.440833305727279      -0.825119064876936     
  0.678986716858125       0.107205936474511       0.996171752830890     
 -0.884266896183442      -5.769777913218115E-002   1.48793298043327     
 -0.391330084754907       0.991594241237451      -0.778280810025808     
 -0.925771258784740      -0.493363275509964        1.85958685376076     
 -0.262543996765667        2.16297450165488       -2.64291043152390     
   1.16210296765008      -0.439232325061364       -1.07639978530225     
  5.488123121223328E-002  0.372078900529920       8.320277590671808E-002
  0.358144337340668       0.462677476929909       0.447961587042585     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.74713236390937       -49.8759981224799       -13.6127605237804     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8850190751168        27.5986694465105       -12.7638637613548     
**************************************************
     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
--------------------------------------------------
  7.816212273244863E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99243338962418      -1.649643075870292E-003 -6.646082645015175E-002
  5.126482647728861E-002   8.21220153219737       0.103617128460038     
 -4.047783789862806E-002 -4.408733714388205E-002   7.79115411228032     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.706672368899118       0.608337655818460        1.47120321458432     
   4.58662968816337       0.538773736271814        1.38334539175452     
  0.601513700788169        4.66963373936812        1.73150464659172     
  0.593596007019320       0.509154760717353        5.52540893029149     
   4.46689516906424        4.60446627810186        1.59902371255356     
   4.48364681450928       0.242311492569534        5.23473943635012     
  0.338878514796701        4.63641274271992        5.09170072982941     
   4.76007693422820        4.40599333884197        5.39909122653397     
   2.58692190278757        2.50440067648742        3.45979413116108     
   6.61003387054130        2.45172850486051        3.39972684770125     
   2.44680012072147        6.85340486454133        3.48707110242312     
   6.48985937088971        6.68059819920618        3.35859380938987     
   2.61056557769946        2.49004223574772        7.37067117572712     
   6.66799298431976        2.60324450275898        7.36536420705372     
   2.55184663102055        6.64842324457902        7.38719919231337     
   6.67084814204650        6.63001438940165        7.37116953942975     
   1.78447517874572        2.53945586339662        1.73538428994341     
   2.94767167460306       0.599708778458958        3.09144775543577     
  0.512885790184675        2.19163866186021        4.24676393204344     
   6.82783649247688        2.39437420488630        1.49065074159435     
   6.07499070297679       0.287990777761472        3.42974233646883     
   4.62088066635496        2.85446673435682        3.28367136929978     
   2.76902165589336        6.70120793505997        1.53874683003049     
   2.34827633086076        4.17157037487001        3.54714277306638     
  0.795963420140240        6.48417805182004        3.35208167840254     
   6.43266046491506        6.73233687832718        1.37184081514924     
   6.73313450474858        4.63158379146185        3.15492086345834     
   4.31495915619481        6.35476648175326        3.88316783816962     
   2.90880939944924        2.36412736889851        5.28329313178308     
   2.33968225460768       0.603634888863495        7.52924202769436     
  0.725038375928411        2.91751000384611        6.99723981028475     
   6.11157681992923        2.61300187230386        5.45373200867467     
   7.08701063947501       0.577789088280092        7.33701813893231     
   4.59345446489985        2.46984172788858       1.138970182082475E-003
   2.24154578238366        6.92042592618421        5.54519630900368     
   2.94170569416780        4.50373273387219        7.50022625458412     
  0.693895787136939        6.33436098005418        7.61985386334369     
   6.75241310289825        6.85670098871898        5.33894224173570     
   6.41972739105143        4.54651895215630        7.69003434331638     
   4.68298730516842        6.83412566977868        7.24285996269803     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.430579310341     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.834448736226946      -0.714825148420275      -0.438866610865379     
  0.633478249137318      -0.584197422045818      -0.354433445947762     
  6.079260722326290E-002 -0.233968242391618       -3.22159170365656     
 -0.421313165342039      -0.794947052634526        1.80361257798722     
  0.717343467380299       0.508133617313133       -1.03137407105659     
  0.214825723999510       0.169672773479841       0.110143499601186     
   1.80553186148767      -0.438717500445899        2.36960977912110     
  -2.39392908260192       0.320870728496803       0.714995636395477     
  0.651803964264139       -3.62897351036571       0.612597616173346     
 -0.935153931033442      -0.403438700741359       0.828667640613003     
   5.24813745316314      -0.736006321047414       0.842735001480362     
 -1.878613709159479E-002 -0.489518583918079      -3.058029662781642E-002
 -0.323808862862131        2.31916094352226      -0.468044498821162     
  5.966756256350030E-002 -0.408914671650103       0.514346074936037     
  0.753946765391835      -0.946216367704241       0.788589601437963     
  3.432068894224577E-002  0.110898284432968       -1.35034188064550     
  0.718459192933047       0.733784733679463      -0.771964544208875     
 -0.347811008644891       0.227272967549753       0.758866703165375     
 -0.331016239288457        1.62546787264635       -2.74573134685595     
  0.836103413879995      -0.322671356337227       0.204402403352545     
  1.206070307040932E-002   1.52060671558003      -0.589898770747204     
 -0.649228812024700      -5.746858906130430E-002 -0.830878622112288     
  0.398142779061756      -0.452224289762663       0.688041807356205     
  -1.13644916769241        5.04966540678278       0.368445156710992     
  -4.80177009463943      -3.896018775825557E-002 -0.394017348203243     
 -0.298177589141820       0.539595392045065        2.93722832313614     
  0.102098186810842       0.472001335496148        1.47876586210995     
  0.803873770619922      -0.347107541663156      -0.234845903834077     
   1.12925979993523      -0.707458438166682        1.19026794918733     
  5.272324656821636E-002 -0.189703702863650      -9.486911878471496E-002
 -0.530323640383563      -8.560354487457054E-002 -0.175233888531831     
  0.927696184392745       1.635443063693190E-002 -0.187837906066272     
 -0.310540173393293       0.554935870286388      -0.343014225768300     
 -0.668645563031040      -0.680208434574240       0.142658489564419     
  0.318240177972543       0.231015544969729       -1.67257196285672     
  0.435230705579238      -0.536944888406926      -0.210401959325654     
  -1.02459523876389      -5.771516607128998E-002  7.567911525800534E-002
  0.427356893717243       -1.48458713576188       0.541524288820740     
 -0.231706846405680      -0.843133810707409       -1.11485074732706     
  -1.08820084810905       0.776789964268813      -0.704613085110907     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.2275012684132       -2.98743873640778        31.6778309895422     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.68783952951962       -11.9016466332600        8.35048284184695     
**************************************************
     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
--------------------------------------------------
  7.816212273244863E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99919170861150      -3.491630305366142E-003 -7.506957177378609E-002
  5.108991042752656E-002   8.20418321105868       0.127715494829539     
 -4.042018088864531E-002 -4.402453872949932E-002   7.78005631966776     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.705887915788762       0.577313413908209        1.46856956115862     
   4.57766852993007       0.550629857810449        1.37464735362012     
  0.598394572543057        4.64845688663142        1.73538640706487     
  0.593069881012871       0.516876259629533        5.50538503435070     
   4.45541864553073        4.57128133512886        1.59373865354384     
   4.49899915458767       0.242970730397379        5.22015239249988     
  0.329163366817126        4.62447374485810        5.08714080413230     
   4.75834453737225        4.40487059110661        5.40886659080287     
   2.58831788342752        2.50675722376177        3.47861792556823     
   6.58002597735934        2.42494336606257        3.41712533223906     
   2.48147326460347        6.85797116348234        3.50059627356490     
   6.48685245008083        6.66467464490161        3.33459714224766     
   2.62757239345139        2.49197093925171        7.38614235913350     
   6.68619859560970        2.61323566155887        7.35874317132743     
   2.55323213188416        6.66247020191703        7.40055503768698     
   6.67880424814791        6.60693769308255        7.34559376969340     
   1.74963134178273        2.57396576457124        1.73708583984139     
   2.97114585355086       0.633661703091667        3.09159882652769     
  0.511988191508327        2.19302265188221        4.26348101236693     
   6.90328027212154        2.39948728512120        1.42510232195846     
   6.03560479987589       0.301119902844600        3.30659482561214     
   4.63905566003036        2.78738347707639        3.24532939863774     
   2.78547212350085        6.64446308677418        1.48894043242117     
   2.33460198677437        4.15193369646339        3.53001607619022     
  0.736316726414144        6.52115832932407        3.37352785479444     
   6.46989442380521        6.76365952340229        1.33906147142109     
   6.79827906478165        4.60833676718159        3.18944496268261     
   4.32748959478558        6.36152207268139        3.86178445352182     
   2.99315691618718        2.36192636528396        5.30642730518113     
   2.34358033954366       0.617363564932571        7.55870766647251     
  0.755579419546360        2.91481717120690        7.00176027525693     
   6.13407351770713        2.55886679030696        5.44266878694166     
   7.08042788361186       0.604316613449729        7.26287095175806     
   4.59452211552085        2.46256177354929        7.75587006168060     
   2.26764961513506        6.89326870314877        5.53614553832057     
   2.90018677815911        4.47801719956330        7.49159725915981     
  0.701574852970980        6.27682064889295        7.70197708842486     
   6.71236282425510        6.84442069981235        5.34503755232229     
   6.48203475823088        4.57945282617442        7.66662594638129     
   4.72898279514634        6.82881366951270        7.24615748746039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.405998249662     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.05716520309136      -0.336858390755841      -0.411630031160919     
  0.868787017198768      -0.600016152062021      -0.501720315597467     
  0.109286680304457      -0.132950672650393       -3.17610568246554     
 -0.393429457002141      -0.946596572905813        1.83208396566195     
  0.647088619263125       0.594656216407035       -1.10328592172805     
  0.442895469504499       0.333148063650244       5.387268560183843E-002
   1.91958110718173      -0.373099675005098        2.41086342795632     
  -2.13638733413127      -9.895594709458884E-002  0.752821683061378     
  0.556222846390707       -4.27841787038841       0.136557748858037     
 -0.261045972068375      -0.363783864305475      -4.168952795304687E-002
   2.76399665915861       -1.30972202808100       0.375159240175192     
  0.194940539380390      -0.221419503675645      -2.187729959882802E-003
 -0.541672637316946        2.38612594453130      -0.671864529530206     
  0.163221586232408      -0.633488598837695      -5.482160534484426E-002
  0.583053235840307       -1.16156896692605       0.189330632470686     
  0.296276929382073       0.264753455249469       -1.11532567769098     
   1.11095552797382       5.302563714440880E-002 -0.487703795972104     
 -0.608411137747185      -0.481723778821819       0.639341950531521     
 -0.296929890500411        1.60667023587306       -2.63963874905106     
  0.588379456710847      -0.212703529228154        1.10475648461445     
  0.206089025642102        1.14825127645598      -6.598467925385756E-003
 -0.737037153676567       0.409490177074325      -0.777304474106370     
  0.573783706739441      -0.205089577161517        1.91176095223254     
 -0.939221030415820        6.00424653091282       0.664616493840986     
  -2.27019426373830       0.538735414428850      -0.298621840775022     
 -0.357752046021913       0.449452195470205        3.33434109615865     
 -0.577473931692045       0.394172721675886        1.28103283874823     
  0.759366942470288      -0.547097048373870      -0.244654434588712     
  0.858495967412344      -0.564247360566873       0.912288602532193     
  0.157871564734093      -0.473236386613584      -0.269633448731199     
 -0.839336432888497      -0.175071002618287      -0.314639142411338     
  0.533133770125428       0.542940882162397       9.189075228860190E-002
 -0.151670435518888       6.826096177438246E-002 -0.140616534949486     
 -0.711722789969277      -0.586788856584418       0.335510881114699     
  0.243266950617998       0.340921729365417       -1.24195282969954     
  0.854048298093371      -0.349005594767552      -0.161385376461051     
  -1.03987210227653       0.515812508120201      -0.540214510877968     
  0.535334069510392       -1.28003030859103       0.208577992815653     
 -0.556003119619715      -0.971881461725144       -1.17944713816657     
  -1.49966770266878       0.675522082709487      -0.807989987528545     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.68799311079404      -0.615896985951454        37.5238501495152     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.48850599975808       -11.9965791651320        7.98277451093394     
**************************************************
     Configuration num.    791
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.816212273244863E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14574755517898      -0.243803121501417      -0.175812721386229     
  4.978418433057349E-002   8.09498303364071       0.247283847903451     
 -4.150710570742223E-002 -4.520838706286655E-002   7.98926706834668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.395770475231837       0.209100319801899        1.43789391549527     
   4.58273926541032       0.308080004515196        1.25103108637083     
  0.663608767599892        4.34628456389452        1.39150874183719     
  0.663668215541387       0.384719574896931        5.29830362922435     
   4.61376980306548        4.39864859598044        1.44252529747209     
   4.80117194525588       0.402645705543695        5.18570483711505     
  0.605612754181203        4.54986551313947        5.74633229507052     
   4.62352414947154        4.36405238397415        5.77850300566386     
   2.83923127174156        2.40922144126625        3.27262380864770     
   7.00572178325596        2.18272091489517        3.24904878799870     
   2.69058280624495        6.28195575555955        3.61037234306455     
   6.68395531454687        6.21487013657338        3.66553659074344     
   2.54256546117601        2.31827382692013        7.35008109955386     
   6.60845515976916        2.15184107162314        7.32346523423194     
   2.60688679899277        6.43892887434217        7.61736812542867     
   6.70666557452202        6.23228404374869        7.79140969843793     
   2.50045522680535        2.64125966773612        1.23919948920344     
   3.12163255243617       0.504558070043928        3.00865169870448     
  0.999850717202868        1.97030844240740        3.50272775168335     
   6.75686461107130        1.58258448725951        1.37285969915942     
   6.84279834024036       0.302670430421405        3.62694941977484     
   4.68716553672973        3.03915312360291        2.90054798371373     
   3.05630337312712        5.99852852293263        1.82433280932638     
   2.46407849733353        4.20669988907376        3.97769664161062     
  0.663844359728258        6.50548577473483        3.34496975002873     
   6.46623545411799        6.78726074410553        1.73207533398970     
   7.26301817197560        4.20554948186842        3.53865932112179     
   4.71526263884995        6.13693715641229        4.07585730354723     
   3.01931880289152        1.71441900109374        5.43776880111809     
   2.43257320404833       0.314271482230444        7.84003215566463     
  0.505777758637801        2.44655134666317        7.10503625455708     
   6.43384422423309        2.69393193602750        5.23056988521853     
   6.69849058094608      -2.857524922342193E-002   6.96013935184625     
   4.67524053573827        2.48875694841308        7.68459324311377     
   2.52622198373914        7.09755036898838        5.45642082578418     
   2.57339156073618        4.50878047871253        7.04590080890898     
  0.572325865039390        6.31938884397523       0.189151889840522     
   6.96695302367557        5.91443883809059        5.66743832952171     
   6.58796123876108        4.39529514588383       5.008187911196311E-002
   4.69578657773317        6.31728959298239        7.34865962535692     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.072826590767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.02651241488326       0.618306516670363       0.789813370109303     
 -0.209387265227791       0.462491732342849      -0.121256847557865     
  0.144981387360364      -8.459918778996667E-002   2.02699789777606     
  0.315992193037477       0.525898490971007       0.219972017212999     
  0.575207932072209        1.06124511388572       -1.62182301220499     
 -0.274913147523448       -1.62110652223004       0.135406083437256     
  -1.14153081329658      -0.581005763994905       -2.27996580325037     
  0.727085089787172       0.230721007216441       -1.55980326974446     
 -0.682699711738726       5.852483343851136E-002  0.999092019867718     
 -0.932694881953585        1.48797465479159        1.61772815525118     
  0.151701879451943       0.894352101379285        1.40329817080574     
  0.500975555907753      -0.410266468960335      -1.281238686663708E-002
  0.893188544802782      -0.706618773545191      -0.192845259793289     
  0.424629386895165       0.112954194916973      -0.217367882476228     
  0.507415519350653       0.815734480616267      -0.243236150856863     
  -1.20781902597471       0.459848960705573       -2.48534534442291     
 -0.677992497302772        1.08291850285829       0.530768034515256     
   1.07041030798344      -7.459284891221518E-002 -0.424819847949750     
  -1.33856419666266      -3.409348723860927E-002 -0.217350613566651     
  0.809656308311307        1.18185673772618      -0.742338263786111     
 -0.581529540925541       3.634375614779651E-004  0.746118184323007     
 -0.182497938277779       -3.46406244325671        2.92161270646223     
  -1.03042480819534       0.670976545936268       -1.48555381466841     
 -0.183959189391388       0.289897237179697       0.305828499300875     
  0.457639126560178       0.777144746845395       0.113594438168037     
 -0.357235553788406      -0.826998415008608      -0.465718046612320     
  0.631984967007837       -1.14279085503170       -2.34376545717905     
  0.134613768040906       0.288585551528303      -0.247626511004638     
 -0.439262109190586        1.59477569135779       0.582893281912943     
  3.602633197113171E-002  -1.02943767538353       8.151388978060896E-002
 -0.300405771871817       0.408168619898591       0.346482164348041     
 -0.347789709757649       -1.31038771501409        1.50504691288563     
  0.342973173982945       0.692394344409616       0.393441710991693     
 -0.202284735724693      -0.862214472444240      -0.817586882682776     
 -0.497533183857416       -1.60179495441147       0.341428714322497     
 -1.476063281138905E-002 -0.196725794688976       0.769958738900749     
  0.425582480561143       6.464274680745909E-002 -0.594523470348267     
  0.378644504076627       1.974186355736362E-002 -0.112765246445947     
   1.21095141091132      -0.157305130724243      -0.137599313055771     
 -0.164664992495709       0.327871961381899       0.510551901873230     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.9915217773947       -20.2734435091731       -27.2956814371128     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.71119351287475       -28.9939781509903        13.8284951548997     
**************************************************
     Configuration num.    792
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.874493365190467E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13752547926381      -0.260952371839589      -0.180380417938978     
  4.979911799384065E-002   8.08311440349865       0.229880301063211     
 -4.156455232208521E-002 -4.527095632050794E-002   8.00032436417259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.389689171678717       0.212239592937226        1.44313532284421     
   4.59121133961305       0.282303645845855        1.24802674324813     
  0.680308793563876        4.34343382278941        1.37293186619738     
  0.667121933926858       0.370199308408250        5.28814437444198     
   4.62051306007113        4.40158045753509        1.43267790579744     
   4.79188457597498       0.405579252961565        5.18617760393034     
  0.614580711093048        4.54158556593053        5.75389407694233     
   4.61970314830483        4.34972963553643        5.76619886458604     
   2.83485861345112        2.41273112005390        3.24725482815093     
   7.00646231088501        2.13502767920215        3.25667200964504     
   2.72059184434315        6.26857871307666        3.58838275117644     
   6.67586083781296        6.18292605223194        3.63685204421116     
   2.52720786358223        2.29687351020681        7.34478670555685     
   6.58748090018166        2.12299737752073        7.36748190366953     
   2.59074764735732        6.40458543074170        7.62327960990844     
   6.67921257418041        6.20444423723306        7.78401025854811     
   2.48334024202110        2.62506405537853        1.27168557529864     
   3.10353241389017       0.462156055732287        3.02172485596764     
   1.05013309682792        1.97440478506417        3.41573304852578     
   6.72162378881747        1.59458394261313        1.36352733647521     
   6.81857677692402       0.260934530766014        3.67061750847367     
   4.69316751317029        3.06410049936941        2.86040604939339     
   3.05924878869655        5.99000167744292        1.75879497512878     
   2.46563768318604        4.16040395413445        4.02066666601870     
  0.561307966247220        6.53996425325243        3.27147090428760     
   6.45170234701263        6.78140488253524        1.68056242906665     
   7.26491004704255        4.14769833287668        3.52762249447045     
   4.67946053364865        6.21788111536072        4.03980712764098     
   2.98026953399931        1.69431535111030        5.47542383215200     
   2.40451835450207       0.240114560903859        7.83821390992731     
  0.481766043764923        2.45190236378767        7.10134941575915     
   6.43126066250357        2.69416462885871        5.30319617938222     
   6.69512999054768      -2.091153053378269E-002   6.93013425953201     
   4.69425447200184        2.48746885113173        7.67237026809717     
   2.49658459333691        7.08129965770313        5.44449907999963     
   2.53351411245526        4.45830002697047        7.03638559123213     
  0.586055788785210        6.25434673880484       0.191530850336775     
   6.99557942938960        5.82253199347848        5.68088472621637     
   6.58296011290656        4.33262507389050       6.673642922884389E-002
   4.71019768524932        6.27023185723728        7.35676171645855     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.668295127754     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.17245215780450       0.683078530104328       0.500894782151004     
 -0.573938632210569       0.531264669974781       1.008445129627162E-002
 -0.107785943146544      -0.507657429488125        2.18246503966078     
  0.275607900927028       0.761941381588033       0.339884371679761     
  0.695677368580088        1.17825130324783       -2.27722636760001     
 -0.377195540874206       -1.49487238397997       0.206308101070363     
  -1.34735576126226      -0.859422784681748       -2.27965248559690     
  0.726139286024343       6.512174331649981E-002  -1.38099383746459     
 -0.201761584666600      -0.231738329593943       0.877966136452030     
 -0.806109433933804        1.97235864616016        1.52341475865198     
 -0.374200860484269       0.958035479066651        1.00366472631443     
  0.501342841927448      -0.402406257183265      -3.730484567467009E-002
  0.801884656753995      -0.698341231537717       0.292476596114892     
  0.666147473702224       0.408743636576833      -0.647107696379798     
  0.483580750963862       0.596443728430499      -0.329962440425505     
 -0.610477769530197       8.289561806115711E-002  -2.63199319213839     
 -0.401343068988868       0.937032277931773      -0.304239589673772     
   1.24695403700321       0.176899460652399      -0.554900981026707     
  -2.39075263170527      -0.386019489629240       0.223664614259422     
  0.885006456565712       0.734283350615732      -0.538574385015491     
 -0.485175968234879       0.313600475335581       0.460223137861120     
 -0.267151569965760       -4.05420670057870        3.75502597892451     
  -1.28214186572348       0.770032543338543      -0.695999585989578     
  4.368946983490525E-003  0.931756535750768       0.104113967105605     
   1.05855855358779       0.433971074826703       0.488767987719951     
 -0.487688384880940      -0.794165252450426      -0.344475167908056     
  0.538654867356715       -1.12868260166966       -2.23701698991114     
  0.775515800302029      -0.184297780496786      -5.082059467240552E-002
 -0.289216772011492        1.42611165881952       0.309702018873848     
  0.140051953679457      -0.572108144449094       0.183207759647627     
 -0.185867506802472       0.199415427983722       0.550553755566457     
 -0.511889952708696       -1.32810355881388        1.08878765449222     
  0.259962890220495       0.187433612350835       0.521434972820868     
 -0.635048545346216      -0.966823579295030      -0.720613264501943     
 -0.334958053824176       -1.91500278668918       0.287003853147084     
  0.551107817975101       0.249031644650140       0.998395795586264     
  0.138643142021427       0.602846402128483      -0.850320380353224     
 -0.117191605889229       0.449769796374988      -9.316567439869053E-002
   1.27296301112348       0.518491357123886      -0.223745526532877     
 -0.408145528680114       0.384898370242933       0.298230135594120     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.1565130418456       -15.4644168365180       -22.1044064482632     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.13643817105902       -31.3550778851311        15.7539471169134     
**************************************************
     Configuration num.    793
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.874493365190467E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12773663855919      -0.279013649535059      -0.184190897827172     
  4.980486409274375E-002   8.06772105170184       0.209948481080281     
 -4.160643745177790E-002 -4.531657644078775E-002   8.00838639311107     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.383891679502190       0.214669150466240        1.44915090715758     
   4.59716881051446       0.255189000717323        1.24585420689842     
  0.697234497702886        4.33812999538745        1.35550375646243     
  0.670582615401187       0.358298020953269        5.27663943456911     
   4.62828552752943        4.40442164143246        1.41809290654582     
   4.78109132077496       0.404959627719039        5.18461862215017     
  0.619255742636805        4.53021954655781        5.75545867409567     
   4.61535089709043        4.33144981140385        5.74733898558349     
   2.83146917678539        2.41391631376959        3.22447013488677     
   7.00148527475454        2.09427709889522        3.27088928217320     
   2.74594529907701        6.25631774996799        3.57012734804577     
   6.67081995303002        6.14581781672609        3.60568649487419     
   2.51341673377200        2.26879587743107        7.33998342246595     
   6.56833471742017        2.09322347327475        7.40156668189364     
   2.57603117591372        6.37072779272271        7.62393783716353     
   6.64914350238365        6.17188892845282        7.75911851150630     
   2.45953595452217        2.62022152675210        1.29443603040511     
   3.10326833508496       0.427136068117896        3.03235646741813     
   1.06622598721089        1.97252907382647        3.32597854780777     
   6.69652396535399        1.61596102606100        1.35137416548296     
   6.78135297203134       0.216805262796209        3.71953674693615     
   4.69581439608466        3.03347769396035        2.86897563224668     
   3.04841987731412        5.98132330391943        1.67686154444715     
   2.46109147227089        4.12840563179381        4.06176101182069     
  0.474748833791763        6.57564820492435        3.20058595676936     
   6.42650628926937        6.76073321302169        1.61934728412153     
   7.27286283705584        4.07752260919476        3.48221707433150     
   4.65066463740981        6.29350601240949        4.00321638318237     
   2.92968247474135        1.70029028737085        5.51424297066008     
   2.38038507710425       0.160249676447373        7.83554454443396     
  0.451885568473614        2.46191195320228        7.09670032151533     
   6.42022122701577        2.66420274298589        5.39654775898023     
   6.69611245889645      -7.703873706022971E-003   6.90371599961956     
   4.71046016014174        2.46821256480411        7.64914701994186     
   2.46432784419695        7.03140585242573        5.43019515862428     
   2.50239275730794        4.40652424439640        7.04053858437146     
  0.601051881969321        6.19511977156720       0.178737479570204     
   7.02679379348607        5.73523808776187        5.68973690831402     
   6.59191880843185        4.27300083937986       7.722360707452100E-002
   4.72476833252193        6.22022875025028        7.36199189357011     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.613772031626     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.20910400385321       0.815427786221229       0.134980270031347     
 -0.780888912945602       0.632960053026841       0.171377817593069     
 -0.326597430873783      -0.920051307724900        2.34466534325694     
  0.235349633521966       0.855558402399799       0.460213442331129     
  0.776164689430349       0.419808713860532       -1.82092467543862     
 -0.482396822139217       -1.27155314953964       0.251945588112080     
  -1.28111048331085       -1.13299419820734       -2.22929840886375     
  0.620111120754523      -0.165086471212098       -1.25084962491379     
  2.979126541273368E-002 -0.411183225711605       0.949737248028479     
 -0.721692750343432        2.20247693539640        1.24682015792333     
 -0.808575725531062       0.874820660354177       0.589951922136924     
  0.340434184218843      -0.324333234905441      -4.682062148566293E-002
  0.626037698159044      -0.543614722745004       0.719508689686886     
  0.970363566463661       0.657729332928226       -1.03065453456729     
  0.377737436405547       0.200678978599677      -0.494629989984378     
  0.156422330939280      -0.122973608235384       -2.64469356161839     
  2.766673553726031E-003  0.776949332026022      -0.950239123417241     
   1.18707802188279       0.548772320957692      -0.542881044144505     
  -2.95880382973594      -0.646024924359614       0.638936349297046     
  0.899149821207494       0.265312896802774      -0.281438429695672     
 -0.378380093643609       0.611925211914799       0.137650527085196     
 -0.354726990404939       -3.45034742778469        3.33360139058691     
  -1.16817592435314       0.636711139934935      -0.102000186207656     
  0.228300240542078        1.05762186970930      -0.165511970091100     
   1.49394912177789       2.405476573406985E-002  0.848293405436188     
 -0.532996664157293      -0.743167000312727      -0.346168653361163     
  0.378889932589613       -1.01747375168986       -1.91138690733379     
   1.33157565023452      -0.693154920237346       5.384284169097092E-002
 -0.131058528462297        1.04197499644495      -6.904152031000886E-002
  0.217827233868136       7.810713149925745E-002  0.233182481445983     
  0.102687089287034      -4.902567401887330E-002  0.752712298393133     
 -0.641774173946862       -1.12641355865560       0.493774508602642     
  0.144366308478844      -0.353671781578052       0.595412658906867     
  -1.15317807405023      -0.909884541022352      -0.475501676113387     
 -0.242327555509312       -1.87634747326092       0.462647342735016     
   1.04238688991326       0.633520332582498        1.13733578372234     
 -0.130878297342530        1.14816900428198       -1.10464928129111     
 -0.649751225282227       0.868823973116913       7.432643395479403E-002
   1.04801075564928        1.03647639070173      -0.221260796423346     
 -0.675279770458138       0.394872278973079       6.905315440054109E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.0978368727091       -12.1219046712839       -15.7541769191816     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.52507361087791       -30.6955883248051        17.2687912356399     
**************************************************
     Configuration num.    794
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.874493365190467E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03218083043147      -0.381038199071410      -0.178022304582074     
  5.029664120751944E-002   7.96929439816698      -5.688576469455676E-003
 -4.211195973331502E-002 -4.586717727360636E-002   8.10568907051504     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.385339687990186       0.320116967509398        1.42410792724805     
   4.59586956003431       7.514280456681503E-002   1.25916623332517     
  0.772669988007631        4.25879580287283        1.32676841359636     
  0.693726328817613       0.299391016003626        5.27854996756744     
   4.74449853941693        4.39536839319633        1.27603910255958     
   4.68323644821235       0.393204136046616        5.24969803300245     
  0.643867647794391        4.38826967968081        5.68404241450285     
   4.58153952633060        4.17390512024117        5.55414144164379     
   2.71636648700176        2.36027711307055        3.25561734317830     
   6.80814158088299        2.00683688745808        3.44860846066572     
   2.79222423735855        6.27910997484921        3.46841695163827     
   6.67104405586335        5.97400367246407        3.34314472628255     
   2.46504388743372        2.02638482767637        7.54144710261901     
   6.52086537273923        2.00080658304524        7.50239418155642     
   2.46942191897468        6.12718762205958        7.46975738837580     
   6.56198003939107        5.99425212738960        7.28089475626764     
   2.57280036151943        2.72372737508121        1.19315283544410     
   3.13735704254994       0.295470786941513        3.16044569191453     
  0.532414991066743        1.83393237639826        3.36674947114068     
   6.76276163225672        1.50553352285120        1.26138191187602     
   6.63841535458042       0.236676913359925        3.98330507434601     
   4.78767756186154        2.23042661271915        3.75336844746158     
   2.87287871556710        5.89891327997003        1.52176436810499     
   2.67975855192635        4.38467029305786        3.90401841496963     
  0.575924950130962        6.60484916002085        3.18560114546222     
   6.12512806119749        6.24584386413274        1.20754311170130     
   7.31193457853465        3.82548999288216        2.88678930111398     
   4.92820041751205        6.14040193605809        3.66646718702768     
   2.35624708675411        1.87319326588491        5.49911162385846     
   2.30987109166532       0.216372926748405        7.86872393169369     
  0.528743896353616        2.49236897571398        7.43731280830403     
   6.07981750998497        2.42036748842674        5.62114170089972     
   6.65833242969879       7.240562965499620E-002   7.02341553950728     
   4.32020383005262        1.91587760617448        7.64094858372728     
   2.07767515921808        6.19058143714409        5.57062786164057     
   2.69148833423523        4.32608286768057        7.37006654471159     
  0.435493008584695        6.19674473838833        7.68166119616032     
   6.66216398567278        5.49853673763308        5.46151520489366     
   6.61076134075824        3.95879494251030      -7.602074873897799E-002
   4.46579158342050        6.00790697948410        7.16295720753326     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.622900210052     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.619821490441509      -0.423357905918808      -0.262022778905768     
 -0.642975509513289       0.816547871636897      -0.103742285885990     
 -0.509215758177686       0.443702602585772       0.312612972565433     
 -0.698015135637707      -0.100335464299745       0.675993431397267     
 -0.765299242782967       -1.48455474962663       7.089235742055845E-002
  0.202853609507633       5.899433725509660E-002  0.435721681859832     
 -0.246846557185760      -0.780160622232794      -0.788135199840696     
 -0.676028116544275      -9.462498327235830E-002 -0.676249670630923     
 -0.139515589407606      -0.317270599155365       0.918014390336328     
  -1.25818308562914        1.25922738186197      -0.768365115962193     
 -0.792368196324264      -0.452826187911754       4.757566010724172E-002
   2.16897053541339       5.615705388507124E-002  0.218277722273359     
 -0.256131534411272        1.74596460212022       -1.37380265678152     
 -6.621203462052132E-002 -0.283920827275785      -0.749655514828788     
  0.880706392442355        1.64609715575441       0.988191644119330     
 -0.743235578804432       0.332689161230654       0.898056758891998     
 -0.160580768057721      -0.558452041386258        1.82806495253027     
 -0.599523188877842       -1.39522616848177       0.112053601140948     
   2.18542324010269       0.384603210997403      -0.136066529842408     
  -1.11489582137226      -0.138314469717845      -2.160701406659500E-002
 -0.740605985626025       -1.66430588757241      -6.053024291588544E-002
 -0.226049675026985       0.973284912525219       -1.89533636427706     
  0.158592096771722       0.470684491725783      -0.696647234018947     
 -0.265315891154360      -0.578690977815512      -0.466612288314521     
 -0.139882541552368       0.556461943677878      -3.239921652019602E-002
   1.16450489079161       0.903175320292286       0.809238836676710     
  -1.13338565163661       0.317515355423128        1.12828130990112     
  -2.63797610786874      -0.612333537954559      -1.892299204966226E-002
  0.862539062565503       0.280144335967149       0.796998494131354     
 -0.136507689242055       -1.53418461705666       0.338457015229084     
  0.183196204303713       0.291541723773060       5.018548425383301E-002
   1.81289753895171      -1.796959589162911E-004   1.38349675604483     
 -0.186297542396489       0.687012252635973       3.090394908000273E-002
   1.62181413320583      -0.205700590542784      -0.249618477974265     
  0.589466704219703        1.69094652712083       -1.04254217946100     
 -0.757029555329418       -1.41178318426239      -0.745862479805210     
  0.539904565904987      -0.516234227943093       0.578220959155767     
   1.04724312065161      -0.505559881377855       -1.28956684850079     
 -0.445374648629439      -0.781050352558420      -0.627260208434142     
   1.30289279156665       0.977475109529452       0.368435555603385     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.17573161557590        5.12131067815339       -15.2003720874189     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.0503544523112        5.01104930022955        10.3983829536222     
**************************************************
     Configuration num.    795
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.874493365190467E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02312748862842      -0.382833664371293      -0.174220293612510     
  5.035420117018012E-002   7.96139561657987      -2.650048330212080E-002
 -4.219414547458289E-002 -4.595669170105113E-002   8.12150814112980     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.390990681418038       0.334651815977966        1.41135918624962     
   4.58790086457339       6.597745894489317E-002   1.26423246446685     
  0.775579207029767        4.24876777046066        1.33368298468442     
  0.695722057664914       0.290040703261415        5.29264608971291     
   4.75708769243038        4.39464441046363        1.26621795536325     
   4.67004741767997       0.398033928763762        5.27039003477385     
  0.648209369538917        4.37004926108593        5.67820768147888     
   4.57317529647081        4.15434015896189        5.53611222823744     
   2.69846384561439        2.35050160224588        3.28939884248522     
   6.76707356324371        2.01877713543338        3.46714017874841     
   2.77694625078701        6.28866820344038        3.47345358285189     
   6.69639534587696        5.98184029883155        3.31690186395378     
   2.46372017469818        2.01931383238193        7.56663107374843     
   6.51971176036553        1.99937778348872        7.50349782091658     
   2.47016342817397        6.13392131826802        7.46352783808404     
   6.56171775081923        5.99528973104550        7.24263172696510     
   2.60948592664862        2.71963229766800        1.26174116547294     
   3.07167424032612       0.242571626652363        3.17367918315047     
  0.555275243816034        1.82550598840189        3.43534825615690     
   6.74284791072130        1.46913155342340        1.27254787265303     
   6.64864119818950       0.223884971727236        3.98233607816693     
   4.82350648646914        2.20949815776647        3.81387983799891     
   2.86368492892380        5.89202533972608        1.52696089139026     
   2.71089170170495        4.38775908477131        3.79957666215624     
  0.646070313118916        6.61065920878087        3.24489751951441     
   6.13390319940958        6.19613329605083        1.22153254107661     
   7.25661879703762        3.88150493706689        2.91161868983165     
   4.86750632934813        6.03479843803149        3.63652865329669     
   2.29739822284576        1.87787421320812        5.49731696601741     
   2.31174618370943       0.232744543013220        7.88196174995587     
  0.583807934261541        2.50843123196011        7.49758123541438     
   6.11084467924365        2.43934027364973        5.60616167798742     
   6.65218779244410       8.835943441085392E-002   7.05086186608009     
   4.31020527971956        1.82912361406450        7.66989677576141     
   2.03216607289863        6.17807233501707        5.61122632360633     
   2.69473829262954        4.28245787867488        7.38870418273815     
  0.442419411817871        6.19895499565513        7.62770429221285     
   6.61503553682548        5.48844226412845        5.34909508809316     
   6.56693399067216        3.91616608564352      -0.147364493042142     
   4.45766218540134        6.02895665222273        7.12680438079881     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.811149146793     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.595493569103135      -0.382176493176918       1.940219152706821E-002
 -0.542955190323618       0.684777513942940      -0.126190967744891     
 -0.359228872920027       0.430300329730934       0.299880458204509     
  -1.01232574978715      -0.133238268656157       0.668694191297461     
  -1.07964887977273       -1.57736197310829       0.329560698967674     
  0.500966003314785      -0.215008811902108       0.524077141762990     
 -0.530837861111631      -0.916863212011742      -0.717374300811179     
 -0.509533968462687       0.230119202623263      -0.689725029313912     
 -0.126278428639173      -0.397136557738638       0.844867930826237     
 -0.226507061484941       0.874196830811768      -0.768185872645236     
 -0.420435966572391      -0.834382756796427      -0.299276085592066     
  0.774444424082136      -0.146237435912743       0.573713574144901     
  5.356758276872189E-002   2.29024272970992      -0.888279371018848     
 -8.755370995612831E-002 -0.474289085434205      -0.701564409130525     
  0.798146369208605       0.958512479144281        1.14938123792417     
 -0.835975518783125       0.221681998199588       0.424791755028263     
 -0.293619413927016      -0.727901534845986        1.06041016059215     
 -0.171032168443191      -0.835594554815022       0.239900975879563     
   1.40593392166893       0.861756494786151      -0.602293173242692     
 -0.985878225131563       8.902810724462845E-002  3.415475620322209E-002
  -1.15500556797677       -1.54434594123603      -5.617552604170573E-002
  -1.16273590271147       0.806512091000301       -2.32003592656456     
 -3.162902073944372E-003  0.595190078305780       -1.48193320693008     
 -0.565446967342607      -0.452958577856344       0.156829599025194     
 -0.356132230313714       0.483058770235492      -0.287586795064452     
   1.29146921554291        1.34068975290321       0.448021158298857     
 -0.788227074835497      -0.274126083964866       0.625297166949763     
  -1.57207570385208      -0.121344218715286      -0.269761446459878     
   1.38472644319849       0.525102866735368       0.871632455304569     
 -0.376112027495053       -1.56470851352101       0.431880388920199     
 -0.124011646444029       0.170669923088952       0.186262555022538     
   1.93944570455978      -0.226226983319100        1.83254136347589     
 -9.522559517715504E-002  0.233087866107736      -0.112055067534340     
   1.38558145065022      -6.418539758696776E-002 -0.494626101190384     
   1.04935337259858        1.36737543528634       -1.09728855753871     
 -0.552841407364405       -1.20028897872251      -0.766192630744400     
  0.152157177530032      -0.539398665058227       0.859580762526058     
   1.31500301049172      -0.338483051025961       2.837248489938232E-002
 -0.140892011930854      -0.104500182687654      -0.350602304825480     
   1.42330814542393       0.929746213574564       0.417013712830785     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.615728871610467        6.35256956404323       -23.2501686655380     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   29.6327807366556        7.91816939674855        10.7449851187656     
**************************************************
     Configuration num.    796
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.874493365190467E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01240318775884      -0.384042514704864      -0.171108056961322     
  5.041309584608611E-002   7.95410815885679      -4.682373715036481E-002
 -4.226424772743585E-002 -4.603304512841497E-002   8.13500138790250     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.399059266380846       0.346558514562844        1.39975470770561     
   4.57665278722481       5.916952677471182E-002   1.26785308263111     
  0.779068600035700        4.24126777697956        1.34013561395816     
  0.696049917700236       0.281843735548085        5.30768737794736     
   4.76410774098891        4.39294567758959        1.25639962277606     
   4.65680916429795       0.402655382199332        5.29046873372064     
  0.653169396232513        4.35125823114868        5.67088581987522     
   4.56313172021532        4.13682675838056        5.51675126816542     
   2.67972944700721        2.33944464422620        3.32843783089811     
   6.72253755297577        2.03675630787539        3.48206876477360     
   2.75839415569483        6.29433949929943        3.47772654817265     
   6.72479109337561        5.98827389001977        3.29162774053914     
   2.46236136636270        2.02011133840054        7.58185325715935     
   6.51791658311498        1.99559255119900        7.50014251033493     
   2.47376115824014        6.14737750012108        7.46069329403818     
   6.55802814937377        5.99746897623365        7.20216250550231     
   2.64385090710832        2.70494448904422        1.34781137200270     
   3.00343557286006       0.185640472418120        3.18412726576406     
  0.594292698609643        1.82770192729498        3.49637811395531     
   6.70634601065878        1.43883224818688        1.27871285940668     
   6.63865457291310       0.190552934206303        3.97286482680844     
   4.84471757498561        2.20231573285592        3.83553045745915     
   2.85841072904299        5.88608757558394        1.50969187466962     
   2.73241832234448        4.37834633671429        3.69852905913182     
  0.701074254028497        6.62591105914925        3.30498770828079     
   6.15792265848081        6.17222228982086        1.24831706027844     
   7.18772617156460        3.92810269629776        2.95234238860962     
   4.78071971438730        5.93430511826100        3.60347173202582     
   2.25908279502826        1.89621342614813        5.50484346775879     
   2.30525680869029       0.219127829405057        7.89731308863087     
  0.633461970502058        2.52282709019836        7.55583723723327     
   6.16903903753353        2.46006066873721        5.61811343262642     
   6.64170219723235       0.105464709645437        7.07282149495147     
   4.31427512905143        1.74483080045609        7.69561364999691     
   2.00237655310655        6.18644319199572        5.62963481389184     
   2.68574913337266        4.21828068981364        7.39319608355974     
  0.455950299529195        6.18829198605219        7.58592655627492     
   6.58614929170586        5.47641154535846        5.23895410165165     
   6.47728310518662        3.82527489720834        7.90827349406167     
   4.46005868633138        6.06540931395073        7.09201409286022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.936586907257     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.511109205276591      -0.325314872871026       0.229744677646597     
 -0.481387689521393       0.583377468828306      -8.296617606586702E-002
 -0.123226552939410       0.396922427629061       0.353141862551662     
  -1.21858156010207      -0.151784299502892       0.704558724759096     
  -1.29165057086975       -1.54940072867282       0.595721959232912     
  0.709170964161303      -0.450743859390620       0.567000298579799     
 -0.606641144749639      -0.876348031157180      -0.670997214306470     
 -0.337572767293272       0.460064747151069      -0.725536128780649     
 -0.126118511985118      -0.451306480026372       0.791193379805198     
  0.794153058440950       0.248049193843356      -0.709463629673060     
 -0.169198381862665       -1.47758671464900      -0.649167746551605     
 -0.499494971093300      -0.209828390397211       0.723998157867796     
  0.647894494064129        2.38334306018308      -0.274685364719841     
 -9.369717722006482E-002 -0.773513000339219      -0.552023110105212     
  0.738643369129853       0.354037921284225        1.19910942446066     
 -0.820636012591209       0.180188183047544       0.167725347785851     
 -0.429075628266434      -0.841944925074534       0.170093193549580     
  0.262645091756974       2.209778711168004E-002  0.332390799085663     
  0.485719111168640        1.17498412854805      -0.986624739655643     
 -0.684909307293165       0.288807631544355       0.110004912431255     
  -1.26853383194054      -0.970709525747502      -0.121409253394266     
  -1.87211642031351       0.633720763323542       -2.20146967093586     
 -0.157321920523492       0.668823706034756       -1.70132463571881     
 -0.943614832065614      -0.456984205788421       0.697834218938440     
 -0.490888361474665       0.222059543620326      -0.620818678356549     
   1.29724559223177        1.44984261294393       1.216470635088724E-002
 -0.314632292136239      -0.812838865673764       4.282437746451260E-003
 -0.503502687259638       0.377247966583797      -0.308649604321047     
   1.76233718891397       0.618813883726438       0.858976927497165     
 -0.514471187865916      -0.816088921684159       0.427651689719905     
 -0.701511989723620       2.285238047222594E-002  0.358539219381320     
   1.71321787244759      -0.390962024438254        1.53911751366287     
  4.878916320307373E-002 -0.175646074750541      -0.265360650059066     
   1.07434341044873       0.138441431541672      -0.719705782078717     
   1.31191737514470        1.02000164424355       -1.44732286120617     
 -0.205773832316749       -1.15204387034250      -0.735950526832301     
  0.246737702664742      -0.632083678183385        1.11576370488167     
   1.37763214525752      -0.181581562950962        1.23358534559931     
  4.011336543559771E-002  0.718522113386277       8.057689531809591E-002
  0.832605918259124       0.745631770969196       0.490833497907818     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9788566471403        9.70836485608022       -26.7316678519885     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   33.2281257648880        11.0408717336920        12.8065223412081     
**************************************************
     Configuration num.    797
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.862430675541311E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83903797298086      -0.135170961230802      -9.320556665111263E-002
  5.061186325861222E-002   7.89738995444970      -0.154684280260468     
 -4.296540264101246E-002 -4.679672359223702E-002   8.26995933704635     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.587253853436186       0.435139414330750        1.41067431545477     
   4.38386226912434       0.265900695794233        1.42859939867365     
  0.847906193955848        4.31124158439305        1.49921835160627     
  0.574270521921206       0.275823044813274        5.51845272878008     
   4.70446392798110        4.37703413190455        1.35483994943083     
   4.47818114199863       0.422078731291769        5.59149022663665     
  0.682001538210189        4.09126096560968        5.67216811455889     
   4.47051825542973        4.12863551662597        5.31950601440715     
   2.40474666042501        2.18256108006565        3.64700127854233     
   6.39151226901743        2.18462088526035        3.36111827408770     
   2.53539577340384        6.13268669997969        3.48021563171264     
   6.56834831791785        6.12223560703386        3.36662563902068     
   2.66621560553191        2.32501638845151        7.83298940989775     
   6.47091923875487        2.10191281786093        7.67175779353126     
   2.59619552960387        6.23238300007919        7.33719301547642     
   6.46101047480779        6.12532839547951        7.26548080300486     
   2.62842154086735        2.22012042707999        1.49869079803593     
   2.92353434062266       0.317364089080753        3.62649819678231     
  0.504006615662547        2.03540421098063        3.37262201241368     
   6.11923598756437        1.91552468298024        1.37694956133826     
   6.10857478651022       0.261902391515312        3.82906550482706     
   4.55931463065109        2.73650628730198        3.76519019342409     
   2.93051052178931        5.97490124910552        1.39276223773889     
   1.77887510764972        4.37351663895175        3.88166166848370     
  0.736750408085160        6.67720488293505        3.05777424240338     
   6.59666551825655        6.63803215882151        1.41743535113243     
   6.65919580496883        4.24405010489961        2.64068773257008     
   4.60979982175497        5.74943358876694        3.35630477168196     
   2.61211502017672        2.11955031010154        5.66119501787955     
   2.25671263567043       0.424422492559615        7.82911729781468     
  0.470579662917925        2.46088790077895        8.12718626219421     
   6.85800954648146        2.20227150794747        5.43782913764035     
   7.14413644931515      -3.022765802619357E-003   7.07750800384130     
   4.73957065788003        2.01911885787120        7.39229909121185     
   2.74875983715634        6.74178717397270        5.50555508196845     
   3.02554524680437        4.31454022827589        7.11261604204750     
  0.521711002133619        5.59585561740229        7.73793037206041     
   7.06506687971127        5.77451477451240        5.16239810086146     
   5.65459845698963        4.55725917186729        7.43653259539898     
   4.64304973092053        6.93655575993200        7.39625273095272     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.088675182902     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.538705211213465      -0.397253752515690      -0.575380273206547     
  0.448116636711080      -0.678291619194384       5.167931965819706E-002
 -0.772203745361546       0.549632046464761      -0.552864822441785     
  0.729341795494766       0.475314504780374       -1.39762991363102     
  0.230859539639937      -0.283116229228905      -0.723240672321371     
  0.312042055455845       3.460526413140427E-002 -2.470036175940422E-003
  -1.43153490040157      -0.589131311796471        2.60414275274714     
  0.785838270795399        1.66597674123903        2.30167036107349     
   1.48483019987384       0.436134086762339      -0.410493959868632     
   1.26873594541377       0.255767688047179       0.744130743695483     
  0.981706298896668        2.01106215188064      -0.450317306369241     
  0.498340786367817        1.22135314107053       -2.20359860306123     
 -0.459818297632311      -0.369387838809080       -2.26156670204246     
   1.86724748673744       0.235597186679346      -0.534632188249631     
  0.487609604173827       0.678043417566717        1.50739299599225     
   1.04530680611330        1.85408594404991       0.762196397095938     
  0.680278822280415        1.19048160478756       0.852358793606702     
  0.151443304692492      -0.363338880679107       -1.19083505102627     
 -0.858977871889523      -0.327007361094832      -0.660546062282562     
  0.249928499412707      -0.142450478607456      -0.481231015486056     
  8.723122268287406E-002  -1.80389679654159      -1.862506997952188E-002
 -0.279349142993715       -1.71857363092501       -1.96526047301639     
 -0.737056160606983      -8.832305434319852E-002  -1.00086585638016     
   2.34750657332267      -0.603891417463738       -1.87215142746892     
 -0.240993687507299      -0.232033457199665       0.634099021205988     
  -1.33211243078915      -0.176675139088863      -0.221852692020046     
  0.748259678569325       0.279406856677550       0.807256233619669     
 -0.551972096845356       0.154762816953999       0.961011158005854     
 -0.885394089307704       0.304198430008314      -0.159308795750606     
 -0.121241346882034       -1.45517002201591       0.643381409079340     
  0.522534258930212        1.10810446278115       5.919030453253290E-002
 -0.427798806800959        1.17985444224687       0.923332109796563     
  -1.53115882752019       0.212175058134453        2.09692303592687     
  -2.71892491996665      -0.316005618108739      -0.109222360018678     
  -1.04445450755341       -1.64186194158544      -5.198881301422090E-002
  -1.60220325546296      -0.193190928427366       0.978898284913919     
  0.337819256773736       5.688262756940945E-002 -7.869390863766459E-002
 -0.896583279604243      -4.154329157527788E-002 -1.735425654018518E-002
  0.588832617459106       -2.27569153431963       0.692460710572787     
  0.547407443929618      -0.210919523453610       0.335668824140049     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   44.3047982151297        25.3477716776089       -10.9565309280153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.4616162004405        25.0259401336905        3.32643422525450     
**************************************************
     Configuration num.    798
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.862430675541311E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83008672930744      -0.107000961706826      -8.616774054051847E-002
  5.061392281396097E-002   7.90499826610227      -0.145782387399705     
 -4.301476482209382E-002 -4.685048750930621E-002   8.27946054512164     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.593134335547802       0.443231029845438        1.42597424501275     
   4.37357105223720       0.293478400428078        1.44951462687261     
  0.847398977995249        4.32815973252200        1.51829918520734     
  0.569570429956018       0.281761722056791        5.51494222809160     
   4.70480560355175        4.37665560071368        1.37619291682036     
   4.46608249665945       0.414358617946685        5.61193750403907     
  0.679249202167782        4.07790457702378        5.69647611942334     
   4.47410204636594        4.14890449638549        5.32789740889751     
   2.40051259067319        2.19060883187778        3.63373380110385     
   6.36778209179738        2.19491728428531        3.34642341542330     
   2.54323980484356        6.16399635744588        3.48529455905286     
   6.53631273319704        6.16593183657956        3.36414404724669     
   2.67873231740555        2.35779525154024        7.83385725057481     
   6.47489379975536        2.12634597110744        7.68556977707300     
   2.61571048573256        6.24324991325343        7.33747263535377     
   6.46725431558282        6.15023781261069        7.34695160427796     
   2.63146766185725        2.25256063066235        1.49866213283346     
   2.92490969572108       0.269878227660174        3.62688124252976     
  0.521168236320256        1.96192909290312        3.31997879285191     
   6.09692580817662        1.95198405411159        1.38684701589878     
   6.11737620417284       0.293809160394311        3.83424028520649     
   4.60664146323079        2.76214710349154        3.74519673512959     
   2.91916342161504        6.00830470773028        1.44426807116454     
   1.82977498327005        4.41002014350244        3.86295857500325     
  0.706906365145301        6.68348102016053        3.04597943288690     
   6.52689962094561        6.66887723106739        1.40198618251242     
   6.71096421658731        4.27520291013534        2.62647029243060     
   4.59551556379190        5.76232848609036        3.41255481145548     
   2.56958046997929        2.10002904182685        5.70799099248942     
   2.30230050768911       0.369891362726298        7.78813717653119     
  0.491471196816266        2.49555457148127        8.09338779878732     
   6.80444871132064        2.19948999089784        5.47081979661380     
   7.12158507367315       3.454432733662213E-002   7.20842699721529     
   4.76801595425626        2.12492915945620        7.39279187252614     
   2.75145531311250        6.76414987083298        5.47779091476392     
   2.98783128022382        4.35129992264656        7.13468754512238     
  0.545011441513574        5.57083075801372        7.72143004885414     
   7.07641271959097        5.82148370136250        5.12813023845501     
   5.63924575343670        4.52509879897579        7.39597721107506     
   4.63939468473374        7.00733414055956        7.48836107913626     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.668261408726     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.463371623067762      -0.468029860131762      -0.885482026597170     
  0.316844257096361      -0.635394121117618       0.123425367335042     
 -0.349422477857752       0.348694848006310      -0.694156061232477     
  0.185074618332079       0.371644600729228      -0.643332389318301     
  0.223615707109851      -0.182880096746791      -0.671261672190160     
  0.322710156031557       0.548624911109020       3.397129398240532E-002
  -1.21551888318635      -0.484849949135479        2.00862338566624     
  0.612648940970173        1.26734588016982        2.22721857667871     
   1.53394795870953       0.617082746360512      -0.324751430022804     
   2.01456441860194       0.241261356484323       0.846308823031501     
  0.685519229078622        2.25817764341696      -0.131915950168606     
  0.845440906917577        1.14065410312227       -2.23676870044301     
 -0.611333498241969      -0.823338750481465       -2.07128427271915     
   2.26906782955896       0.194879155113414      -0.490244684123877     
  0.240380350515321       0.884752108675703        1.69972454230240     
  0.542522386938049        1.33254285542888       0.642877541756782     
  0.812151956950319        1.12355297990712       0.220436318202762     
  0.223525803873330       -1.02675260832999       -1.28895351039555     
  -1.30577426831776       0.113366061092222      -0.247292228783501     
  0.301096449087420      -7.544297337867520E-002 -0.633150781510236     
 -0.141595673594625       -2.18641980946789       8.676443896813550E-002
 -0.955166105203154       -1.49394774557111       -1.72352112312536     
 -0.615413781862120      -0.346756711282960      -0.675440741603750     
   1.93545721655065      -0.113225821651999       -1.21426182515981     
 -0.128773930898941      -0.130580319586903       0.541683508844843     
  -1.13991909808021      -0.293119047097226      -7.663037571450391E-002
  0.101617020799509       0.382710832368581       0.914999126741860     
 -0.117095805109258       3.715245528552491E-002  0.675031476122078     
 -0.598759494897304       0.533234383557420       6.086153036279006E-003
 -0.433356143544372       -1.51622261346053       0.880631018753570     
  0.618586866972177       0.936830692339496       0.142917039241008     
  5.953491386440107E-002   1.22212721707752       0.646296390574633     
 -0.817567138791331       3.612277990027567E-002   1.06378905638631     
  -3.68718332842733      -0.735207538019188      -0.332401708679171     
  -1.00898572694057       -1.86863524456839      -0.227681077763402     
  -1.32262780390406       0.314549738321172       0.647116081681138     
  0.280318856385785       0.277385599111899      -9.993101727736330E-002
 -0.836095421465644      -6.222234641426599E-002  0.530379650479727     
   1.16597845941911      -0.824001762828423       0.859316210955283     
  0.457050625537257      -0.894942369378344      -0.144727431609174     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.3988928217270        11.7025906564584       -15.5362681069114     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.11238794169547        17.4609124546901        7.30149826561747     
**************************************************
     Configuration num.    799
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.862430675541311E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82307426456556      -8.085740710983830E-002 -7.663001157953579E-002
  5.061624227023533E-002   7.91506512155702      -0.133925329930795     
 -4.305841739797286E-002 -4.689803268290941E-002   8.28786277122174     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.597622048731667       0.449567409772273        1.44019844690829     
   4.36640966614560       0.319797606899029        1.47209745226689     
  0.846990461700922        4.34517172527612        1.53847793854609     
  0.564867891155931       0.288075286726026        5.50924643953951     
   4.70764164213417        4.37746098696696        1.40069979971789     
   4.45556016328484       0.406486625846607        5.63215483258010     
  0.674802482524436        4.06627475751918        5.72672349819689     
   4.48052437267084        4.17032902774690        5.33985084402918     
   2.40192286352401        2.20015930118141        3.62142531619921     
   6.35330834236760        2.20596968808269        3.33875134251721     
   2.55254386699338        6.20637497448272        3.49424129079216     
   6.51172210709738        6.21291674563138        3.35754477751795     
   2.69110010909214        2.38891607610638        7.82807492350141     
   6.48860002308278        2.15109896521277        7.69776118126792     
   2.63690139234286        6.25780016776322        7.34634654968547     
   6.47653171458613        6.18235250237434        7.43618271408228     
   2.63997515886625        2.29812357257654        1.50310629482983     
   2.92970619977180       0.220109212252730        3.60981852625535     
  0.524440833827029        1.89284988998035        3.26691972501870     
   6.08365027207550        1.98792327414520        1.39532686452353     
   6.12949878809569       0.308807061504442        3.84059997438144     
   4.63900735607649        2.76754545238236        3.69855792088978     
   2.90229754081469        6.03811649718676        1.48865516861247     
   1.90914723330275        4.43689839397064        3.83096061453032     
  0.674250145245483        6.68806587084763        3.04379197099548     
   6.44481279652325        6.69631235453531        1.39070084022477     
   6.76773834152134        4.30256382761958        2.63403850553741     
   4.57909527569890        5.77348703199113        3.48566515803237     
   2.51705702372797        2.08482798020491        5.75146215014227     
   2.34700776071192       0.296219643655161        7.75891444127701     
  0.527844368366434        2.54003893791956        8.06129114055407     
   6.75062106689723        2.22075118408957        5.50963180449514     
   7.09436553469169       7.703660333891336E-002   7.36219426512617     
   4.74671040983303        2.21712723386041        7.38823505429370     
   2.73730721646223        6.75472438997437        5.44883008059580     
   2.92860955620968        4.38067202494014        7.16953146774326     
  0.566450264521313        5.55325312935735        7.70401185902626     
   7.07794315041062        5.86520012877042        5.10484868961592     
   5.64838641869831        4.47071214062480        7.37085220133661     
   4.64851086880350        7.07015545100389        7.58519075229650     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.373846449467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.381344400412930      -0.731444947208206       -1.22087704023812     
  0.210353008953321      -0.553904469672865       0.129666954448495     
  0.205491975237597       0.303587299367020      -0.869856326884958     
 -0.211538156214343       0.138681286719137      -5.936814376530282E-002
  0.158561423504717      -0.110162138224122      -0.599887226220510     
  0.200327819130581       0.744084251346370       0.147652446411895     
 -0.876534035320735      -0.100068761834542        1.38453678591110     
  0.383295172616670       0.757296818730055        2.08745725606821     
   1.57532000655079       0.520645500589331      -0.172765777770577     
   2.57118944175973       0.129304667006603       0.860142241127995     
  0.628830644185744        1.82379434974984      -0.185158740071200     
   1.09662894077274       0.917625523540247       -1.92568484370347     
 -0.704767996403473       -1.01493001720586       -1.56440215001886     
   1.32095861897897       0.257172296009207      -0.583532190298813     
 -5.084339180730721E-002  0.972915873243905        1.73450414678684     
  0.116377941551967       0.653898615470471       0.498542305903496     
  0.796332147757281       0.899219728650464       9.005583461963432E-002
  0.197799932916063      -0.365419495244743       -1.19321298854603     
  -1.42386486605698       0.536478850846572       0.275215292823460     
  0.339500096528209      -3.735266871427999E-003 -0.745134888325702     
 -0.374598261809435       -2.11210686941200       0.222857595746895     
  -1.48590129983676      -0.985028695451775       -1.16858223242066     
 -0.463576565311419      -0.435298729224257      -0.355739253808317     
   1.30190017506212      -0.355501613127263      -0.449677901952275     
  7.208895348565433E-002  2.735933031359131E-002  0.395439218312136     
 -0.829001439550409      -0.481005044337917       0.223315174821061     
 -0.642987226369915       0.375331193084186        1.01366960780240     
  0.172190812799685       3.168272747065236E-002  0.324424161080439     
 -0.441030253204869       0.501980221712141      -0.655621053004888     
 -0.752077455338305       -1.13539892320729       0.942798948219708     
  0.448735461002608       0.647804877838026       8.844694492088177E-002
  0.400749850380857        1.00062362188754       0.362554403856368     
 -0.178410264033440      -3.851718879892670E-002  7.323255619236976E-002
  -3.04899337584198       -1.18183339452217      -0.200737766445165     
 -0.910149970007605       -1.74370521968573      -0.128202338421846     
 -0.657595431054404       0.455528187776835       0.158767396386251     
  7.419361648582297E-003  0.541228501445550      -6.389087110054321E-002
 -0.760042150708590      -4.947594688571696E-002  0.888253184753784     
   1.61698979929154       0.670884043651035        1.07117409826421     
  0.371583059400815       -1.49034581875897      -0.837317801500915     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1293750496055        5.22224344003723       -25.8529330030786     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.512267615746863        11.6828320623942        7.28780668784006     
**************************************************
     Configuration num.    800
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.862430675541311E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79922440541778       6.069942793208520E-002 -1.599858717398653E-002
  5.058644900279448E-002   8.00052121491582      -2.368215733454270E-002
 -4.317193067066248E-002 -4.702166818768513E-002   8.30971174949796     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.615666984721171       0.448694066913679        1.47327997977022     
   4.34182317916619       0.470776839849906        1.59700983979297     
  0.886145329837328        4.48017463492306        1.64800899881611     
  0.523788191575366       0.307976169782671        5.46815108401484     
   4.73353162834118        4.37534624224658        1.55904120663896     
   4.40356857574627       0.351901068764258        5.76953386032120     
  0.617201897130378        4.05571614812966        5.92476554482396     
   4.53651393516288        4.32763329235856        5.46318782009848     
   2.57275391209331        2.30711314447297        3.52197815569721     
   6.43153557198709        2.26257314832115        3.37291152800381     
   2.65900781896203        6.43485046706625        3.54027668903680     
   6.51402858517810        6.47276300291705        3.30567294965340     
   2.62871393166326        2.48407957055459        7.68507088734680     
   6.57945366459092        2.33264429785479        7.69800569622986     
   2.73303812632763        6.35420443997835        7.49454546202359     
   6.56045645545850        6.38136398806219        7.96734491429412     
   2.80057462020975        2.66426466485776        1.41106844186114     
   2.96296156553817       0.346871606840185        3.29129860947577     
  0.419005419042968        1.80437772788254        3.29659536650584     
   6.13863654999730        2.25561535638778        1.34099892048373     
   6.10775358804035       0.148510591798947        3.92427903462909     
   4.45157441397215        2.62477908879922        3.38479028278677     
   2.79614178660753        6.15454597679119        1.60647718388674     
   2.52068832180487        4.34773582754399        3.67596230672778     
  0.558767385925388        6.74370244430314        3.07333169193423     
   5.93394776331955        6.65273857154035        1.62403640052830     
   6.80563629417009        4.53512921670060        3.06598455961421     
   4.67757492670397        5.94497968548959        3.86549268773176     
   2.12016779779464        2.05282234504767        5.64924557035843     
   2.32405177723329       0.189414706031581        7.81777693971872     
  0.797920631982567        2.83841378972630        7.90021386587085     
   6.56198389713694        2.47379910531071        5.66057214361740     
   7.00754885980772       0.326971727522585        7.98711643157131     
   4.32909369464083        2.22749463820602        7.32680889162256     
   2.54028215808170        6.45601809423490        5.46025559869806     
   2.72289934389334        4.45733125832503        7.31833965184111     
  0.494104787060718        5.82950791470581        7.72994257128369     
   6.90868430392604        6.18071314585510        5.20253043370063     
   6.12032412171479        4.56118818570948        7.59349632186903     
   4.73429213426999        6.99143382306734        7.65556099805575     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.530705048150     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.973410275522978      -0.549779399506986       -1.18713251092471     
   1.01700526278441      -5.322633819000324E-002  -2.15674090836325     
  0.717924737972359       1.291931533257420E-002 -0.472233850951493     
 -0.766282824464274       -1.48473553969277       0.182953141051949     
 -0.574763908821806       0.244713187145857       0.178211193474000     
  0.236856966174436      -8.769285688636921E-002 -0.355873464896014     
 -0.507081469822716        2.59275340864645      -0.842018688399012     
  0.614743391882315       0.226017157103083       0.377482380119329     
 -0.910190439332941       0.838587526442690       0.137047470549191     
  -1.80163118266313       0.805825600889225       0.820183069838212     
  0.190820402508588       -1.81589683294191      -0.491400084470983     
 -5.712906216495520E-002  -2.54005890774351        5.05010849600399     
  -1.89533065460179      -0.672528262683376       0.596104801784681     
  -1.40202780528938       0.425252306263102       0.345225676839837     
  -1.23633663706860       0.256773143478844        1.42458520221897     
 -0.962796685392038       0.551128267222341       -1.85302067058646     
 -0.357148130183149      -0.259384364918291      -0.510645420305606     
  -1.10874174580409       0.178613579186921        1.39249817461805     
   2.29125798953571       0.596056924444498       0.492593258509080     
  0.467540343232018       7.398609540753287E-002  0.378835959724293     
 -0.562669463363402        2.63346958748561      -0.251845930870949     
   2.12315928314951      -2.926264551330685E-002   1.23753768987811     
  0.127936411211302      -1.057392466007909E-002 -0.414260812402938     
  -1.34167658915653      -0.218627930117659       0.334533513190411     
  0.554047138077906       0.181083262636883      -0.517150348487554     
  0.218601910000321       2.929644161334668E-002  -1.64788585457395     
  3.868172404504199E-002 -0.737983196213233      -0.744821658774452     
 -1.728787887132065E-003  0.267501705572356      -0.703288471374937     
  0.656135374179244      -3.344567891697554E-002 -0.417704467532959     
 -0.110022534193321       0.244615222097449       0.194844181063621     
  -1.63726891429643      -0.539275257970177       0.918134232588430     
  0.332611512241296      -0.498609942681482      -0.489224622558354     
 -0.235311570996926      -0.178084965500553       -1.57344176647090     
   2.82592699757993      -0.786183317051029      -0.585265031897899     
 -9.077802246049727E-002   1.26145999613397       0.288307300563299     
   1.41566055703562       0.458448257286774      -0.497437435702087     
   2.11908003694756       1.716859721660254E-002  0.894156516186635     
  0.468764429021195      -0.162222174272204       0.745805498804183     
 -0.650104995940515      -0.867611399377228       0.649007648518585     
  -1.18516242779506      -0.371454627484625      -0.904936843419645     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   41.2897276516794       -12.1029659006603       -33.5518383547737     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9761105129710       -4.48991147202077       -3.81721624773199     
**************************************************
     Configuration num.    801
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  7.862430675541311E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79741343563585       8.001896220131324E-002 -8.945095535081292E-003
  5.059504457964809E-002   8.01893544986102      -2.836923402614780E-003
 -4.317195970589970E-002 -4.702169981205966E-002   8.30971733818604     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.622710442366157       0.440880615991524        1.46998865746324     
   4.34273429552738       0.491767352558294        1.60521658067924     
  0.898486491909732        4.50652228874213        1.66245463057175     
  0.514283857140880       0.303884686137136        5.45839281952636     
   4.73799682967511        4.37336944376789        1.58273711351722     
   4.39347814029207       0.340096767535433        5.79390002951518     
  0.602287738772029        4.06876395116572        5.95439817257823     
   4.54809415795795        4.35454796884776        5.48808864225739     
   2.60811769729446        2.33759581514957        3.50482554409921     
   6.44451576104853        2.27918986408469        3.39261901785611     
   2.67731313810402        6.44297843658474        3.53609005320121     
   6.52683519487685        6.48883725265159        3.34050676635991     
   2.58288386657359        2.48673615740635        7.66390699584331     
   6.57941387925273        2.36919307459312        7.68543205032433     
   2.73568520638785        6.36253932392020        7.52608988034201     
   6.56379447483715        6.41727853150331        8.02738352491968     
   2.81823207841933        2.71723221509026        1.35870052525051     
   2.93782576701170       0.434878195288043        3.26968148435640     
  0.461052049010870        1.83414913482753        3.36048719774066     
   6.17421134298611        2.30806367007668        1.31445845806269     
   6.06955841358547       0.149264834458659        3.93018960815327     
   4.45680056806864        2.59167988666101        3.37343556191968     
   2.79548878405930        6.17456748349790        1.59946660410307     
   2.57094235010673        4.32124866545825        3.66380324262032     
  0.546429997478989        6.76463989356939        3.07908673807377     
   5.86990477281914        6.61885747125163        1.68796336917673     
   6.78195747315678        4.58459767914046        3.14317194242163     
   4.74038840665612        6.00812436650212        3.87943303036668     
   2.07230579065907        2.04724996267204        5.57776742212787     
   2.27774443509089       0.248118770633064        7.85183291551598     
  0.789492381816189        2.86557905043226        7.90117748450089     
   6.55767291719980        2.49329757433198        5.67619723324208     
   6.99937658275865       0.341808563584313        8.00633153672337     
   4.37063805968212        2.15739285946204        7.29074252040731     
   2.51329879649474        6.44498382024687        5.50242082918784     
   2.77317741845851        4.46092389395986        7.32005342000525     
  0.510912219866232        5.92152232073617        7.78447694471997     
   6.87644184014488        6.23588868541160        5.23059108677634     
   6.19632084539429        4.58687186469939        7.67343159308659     
   4.72904046072717        6.94076418586305        7.58282891374596     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.559634974663     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.975287674672922      -0.194141822483917       -1.06778807206907     
   1.23819320480064      -0.107768471528942       -2.20570998706023     
  0.408335173658088      -6.754308928322605E-002 -0.507648871354115     
 -0.747855280157143       -1.49303078398884       0.235861517790138     
 -0.446829040273892       0.411420242364778       1.206641668869044E-002
  0.348973412409039      -9.759986526534836E-002 -0.699397397591851     
 -0.433747516915503        2.80005631098600       -1.13206946537073     
  0.649020051897292       0.424534731751234       0.361741035477233     
  -1.24846335739135       0.731728779382763       0.270251497979016     
  -1.39610509244648       0.584788283455679       0.709122426117031     
  0.212852703000732       -1.22763786887809       8.370673865788568E-002
 -0.538431406563775       -2.04555260975363        5.06734838871545     
  0.374454664757126       -1.19625787053639       0.234982794292095     
  -1.60161165223994       0.144139669091608       0.601031282417074     
  -1.46983843647617       0.575947749648965        1.40133987024107     
  -1.08421950389875       0.642758432395587       -1.82794266524298     
 -0.401590351735964      -0.281503173626024      -0.100533247565761     
  -1.14414154181179      -0.330990618053411        1.15778619019921     
   1.95515191254482       0.503051167557227      -9.225258224626544E-002
  0.421496441416504      -1.989624949108619E-003  0.649487525277474     
 -0.183102990556843        2.88035407138702      -0.527416849778383     
   1.98313161604502       0.153671548545184        1.09974733834543     
  0.101698790883960       3.411080520812861E-002 -0.336376538065477     
  -1.23595744785159      -0.368030206019529       0.304011225711916     
   1.11893331592074       6.889365351395937E-002 -0.493998581896777     
  0.233239704630054       0.395105255207661       -2.36563711605214     
  0.483058702908060       -1.26832703334815      -0.926513569441013     
  -1.44848301965013      -0.164677082212250      -0.244879751127859     
  0.809470146999281       0.242200336418908       0.310108412274195     
  0.220037622557663      -0.242764599557479       0.146098903348588     
  -1.73138641337277      -0.478308289545481       0.939615090467389     
  0.439516498429297      -0.302015603832979      -0.417706134033700     
 -0.451761995030382      -9.385319389967796E-003  -1.42978603589627     
   1.04720238022695      -0.141167882624894      -0.127535247002452     
 -7.279253647488900E-003   1.20811155364462      -0.371318535316972     
   1.15383740928920       0.387541991730907      -0.542626188736213     
   2.30126375640245      -0.331887996717305       0.823733330097597     
  0.797780652937956      -0.352160874058704       0.978975093951878     
 -0.770133895012892       -1.18137615073865       0.387576209753627     
 -0.940443186823369      -0.303248119708534      -0.347575502895995     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.0069313639724       -14.8770479981937       -33.4441822722040     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.92653613684421       -8.84586919263641       -2.29711011133417     
**************************************************
     Configuration num.    802
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.009015926461879E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79648990594368       9.826059715289240E-002 -2.847536329443415E-003
  5.059578499434646E-002   8.03695102625657       1.904337272475776E-002
 -4.317401309483123E-002 -4.702393630627039E-002   8.31011257346655     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.629874867457320       0.431512100633220        1.46596937635664     
   4.34571056494869       0.512606056691191        1.60858602509829     
  0.910892230653967        4.53186695444870        1.67726788787502     
  0.503169742369476       0.297309761954913        5.44937898877177     
   4.74404365272195        4.37152171576361        1.60543608007692     
   4.38534288818464       0.328164873129362        5.81631164858871     
  0.585073874253590        4.08598481070762        5.98131032973046     
   4.56068501457304        4.37944298969737        5.51304641507546     
   2.63901898936915        2.37214930440663        3.48802278232924     
   6.45189696629156        2.29571075901515        3.41544779444416     
   2.69813739764770        6.44655788739428        3.53520761566917     
   6.53821870421237        6.49577006316793        3.39771100938459     
   2.53788213653047        2.48318498315660        7.64563704710481     
   6.57447016969350        2.40750129200332        7.67691163113915     
   2.73100172633275        6.37422607133639        7.56374674329435     
   6.56054914893644        6.45425413306990        8.07911641293456     
   2.82899519426052        2.76239255206344        1.30473377878816     
   2.89242418719022       0.514869118051394        3.26298773525492     
  0.525238343230171        1.86986849821012        3.42290773458481     
   6.21346571794192        2.35730493070654        1.29650191498453     
   6.03018395947133       0.178887063548476        3.92274477640125     
   4.49561244670239        2.56108179220295        3.37687544095215     
   2.79827852697625        6.19668858609248        1.58815196392122     
   2.60063420069497        4.29121817477748        3.65784046881112     
  0.531343146126205        6.78191445045921        3.08276522849299     
   5.82020932062329        6.58949291984372        1.73465980323790     
   6.76377403186265        4.62341855638676        3.21222292371312     
   4.79198723543574        6.06448673525120        3.89425154830169     
   2.03641347334108        2.04953771700605        5.51269796125593     
   2.23478720760800       0.305113026669100        7.88792085504618     
  0.756027476916588        2.88196149577408        7.91763371511805     
   6.55369654494583        2.50844904430496        5.69442908844435     
   6.98324019668451       0.361465724638065        8.00265540042119     
   4.42526200117303        2.08181454226133        7.25048937791667     
   2.49516426132932        6.44940114580305        5.53785318653486     
   2.83864608208367        4.46251781431865        7.31715423649158     
  0.562095687091204        6.00785327150002        7.84851574809264     
   6.86062116400118        6.28340364588615        5.27014330039308     
   6.26287775876567        4.59131718197671        7.75506197723819     
   4.71564295763540        6.89001236585677        7.50297366053137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.567887041121     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.878366406590354       0.136655010350631      -0.882288358221917     
   1.23245822905954      -0.222268054920549       -1.80680436191875     
  0.171640881329027      -0.115560981395567      -0.516637899353962     
 -0.611069267866421       -1.37225604826297       0.188384657675817     
 -0.325015968268298       0.577327944078140      -7.641453002553714E-002
  0.363829841666374      -8.785273482738480E-002  -1.40179550788519     
 -0.271764938954462        2.81407354225682       -1.36401028882685     
  0.586797873944674       0.578290380958567       0.297817998495775     
  -1.56406071503447       0.556886767493439       0.487290288881003     
 -0.467518874394451       0.333808196513601       0.607876279485150     
  0.164470550948463      -0.713019982011232       0.472714177005844     
 -0.991825120148134       -1.13356031062259        4.10845488265412     
   1.63331433090754       -1.45102176127612      -1.037406937145328E-002
  -1.77983109937119      -0.182354607273533       0.834676409664546     
  -1.58066443888590       0.582575326824517        1.28224278108228     
 -0.720514978829774       0.472442248145501       -1.90214450845240     
 -0.329044754687099      -0.337200531477961       0.429577805664125     
 -0.772606299640752       -1.08722918785589       0.600328305556889     
  0.810026339842269       0.410355088466818      -0.733211582140883     
  0.322177612154634      -0.123524634624746       0.761997997017691     
  0.281107883786697        2.51080774093855      -0.738426765064725     
   1.54335155390362       0.408840581414345       0.832944428664785     
  0.119331106686733       8.910789534523884E-004 -0.314059329475937     
  -1.02659760737526       4.927790171605433E-002  0.266489146233693     
   1.49735229750342      -5.730031771178357E-002 -0.407843926776758     
  0.500819515124331       0.705697393559127       -2.42450293642127     
  0.816293194208372       -1.69706112584239      -0.939671437164711     
  -2.69103208174302      -0.610912407544524       0.316346232740178     
  0.992492715241933       0.480772075740837        1.07917998938562     
  0.512296349969597      -0.466395381512846       8.042719028376571E-002
  -1.30086247465761      -0.386485058652643       0.769926974297175     
  0.620224230562866      -4.011675015883403E-002 -0.346724971337592     
 -0.596952359617448      -4.198254004488425E-002  -1.24734024573211     
 -0.178083593104880       0.583961734287657       0.482739610056747     
 -1.639118215449412E-003   1.12073402102794      -0.674728689504904     
  0.790558367113387       0.214532500659886      -0.509163484301179     
   1.65334808852321      -0.531373314106570       0.795565347276306     
   1.02274690563949      -0.432363896004521        1.13937251774480     
 -0.737136968296324      -0.960419203699328       0.172920698461375     
 -0.577348261173421      -0.486536029793264       0.301933498814307     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.4992928834490       -16.3303611250717       -35.0120643140990     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.91182514125809       -12.1365405477755       -1.06651702856329     
**************************************************
     Configuration num.    803
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.009015926461879E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81359851905456       0.248339575545132       6.195658047637588E-002
  5.094290913161682E-002   8.23104215325653       0.189040654153850     
 -4.256177405224482E-002 -4.635710254024086E-002   8.19226910695433     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.717214788212125       0.367252626912264        1.30346589092695     
   4.56427436883020       0.637659829336965        1.45963045775937     
  0.964267643163741        4.73661659245013        1.72637203504211     
  0.426440909313046       0.172617884859852        5.23895920793223     
   4.85094637747489        4.43048100251783        1.74494099607916     
   4.29577174224892       0.149650506802200        5.71565218124021     
  0.522203198655498        4.47529909644324        5.94832043703941     
   4.70388312710821        4.54301086596920        5.72947340444546     
   2.58884504273309        2.50465275876362        3.55786154327163     
   6.70147838895003        2.66361794921404        3.66954626494547     
   2.62387842623946        6.68181354817493        3.62070045924704     
   6.62473076284903        6.68114911874469        3.75651730612308     
   2.65825189743322        2.42344930597119        7.82271511030155     
   6.41925320750792        2.41733897243534        7.75093838508658     
   2.66251505598059        6.40048534762863        7.92086480291156     
   6.42747200596177        6.68560905236854        7.88924354347875     
   3.02702352459068        2.84486283794915        1.60611310303373     
   2.84915691043277       0.196353290093507        2.99038443226615     
  0.803444027946077        2.15691070592015        2.70994621261161     
   6.15784344919951        2.19038339600009        1.51912548340918     
   6.69548058058475       0.691846661085348        3.86035968975214     
   4.50698142558292        3.08562192581398        3.86173426112527     
   3.36801205000519        6.07609089170114        1.60368489351121     
   2.29736099504023        4.65725269998414        3.83383452954573     
  0.695364904201648        6.66402386798993        3.32104468420568     
   6.28856449431738        7.07613150371973        1.57757623024987     
   6.75016376364269        4.70106318823087        3.74759621930190     
   4.74370649660350        6.59323289124028        4.34313818573325     
   2.45672287503749        1.65777753068559        5.14918312755882     
   2.79214355898458       0.135403836738928        7.99467321591547     
  0.721045428298336        2.37883290121703        7.97242298692747     
   6.61086564953786        2.90716487738375        5.87601966320286     
   6.33550904497247       0.360849282495975        7.29443431852055     
   4.44689810828357        2.32614032916225        7.47710601534088     
   2.41316089856691        7.14811877477475        5.71031020694541     
   2.26958332535389        4.53192912043814        7.18682826989992     
  0.812396831166587        6.50115986006841       0.173863831066479     
   6.89227439954063        6.47646937755748        6.10796403935832     
   6.36402508877517        4.59563938563739        8.09918909823046     
   4.44832405587746        6.44939353821852        7.22088883744063     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.222232118482     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.511690994991887       8.024314902044369E-002 -0.261411254695339     
 -0.164228656864620       -1.62211769593854      -0.179192315723282     
 -0.103541602693314       -1.55666774756112       0.324938738633446     
   1.64840069665252       0.617565504799342        2.65916597799640     
  0.352631297663424       4.555451009778846E-002  0.423979077346113     
  0.212814465974373        1.37946118633654      -0.134092696357887     
 -0.226567443172782      -0.864163423309593      -0.876704498567080     
 -0.430579170422382      -7.716548842539546E-002 -5.530406440236984E-003
  0.938006164133937       0.494234998202536       -1.49300906926298     
 -0.595143413871321       6.132106599839773E-002 -0.267817519677681     
   1.69954707168863       -2.12121821088428       0.978538776406686     
  -1.23097580743451       0.540816288443022      -0.295567002304910     
  -1.92883766259430       0.101505833151014      -0.415229536301358     
  0.839679326965012       0.732145038473349      -0.163393371733174     
  0.204415344745437       0.826084084365056       -1.53655660852489     
  0.189749790489011      -0.158223157350828       0.931934184409610     
  0.114562030624127       0.250901566839265      -0.478736833521747     
 -0.411370543367694       0.442417682460351      -0.466056022547311     
 -0.551222314686531        1.19114796040625        2.13886262326682     
  0.920262368508258       0.859953040323379      -0.632552744466479     
  -1.82123070166816      -0.910278919026694      -0.974299631292272     
  0.511854237506833      -0.830716410721071      -0.304947596160050     
  -1.85812909096954       0.342193756795337       0.559208421105638     
 -0.314171332728542       0.593677963374332       0.389577068096428     
 -0.253030089645575       0.591485453495494      -0.244044147913410     
 -0.152063594850428      -0.295121295631679       0.763547428589150     
  0.347946647678381      -0.208549242397199      -0.911849866677086     
  3.809173078279111E-002 -0.427065317682045       -1.15732012213847     
  -1.02998176642379       0.618849678853106        1.95499289682624     
 -0.496375805202410        1.04113296657709       0.444063659754738     
 -0.142728613388251      -0.451452302594028      -0.176275402939754     
  0.682635187292036      -0.155856366689218      -0.201179950610286     
  0.486969866297756       0.453778509727393       0.342738466091595     
  0.414181576808158       0.506065640131381      -0.290295444560098     
  -1.02737369379614       -1.35803141863822      -0.786645857058844     
   2.33110289314727      -0.363291293881923        1.29117227921992     
  0.343422607643852      -0.126906853671246      -5.064390410309576E-002
  0.421161336813918      -4.132562803085941E-002  -1.88738325737512     
  0.375281623120050       0.402784062538207       0.133292868361176     
  0.142063142117584      -0.593664381333131       0.865953841993033     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.8318745259534       -13.5145377971341       -10.7651332592943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -26.5892742840719       -7.32245877840942        18.7619711845061     
**************************************************
     Configuration num.    804
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.009015926461879E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81845790832124       0.246143236429981       6.890378881325204E-002
  5.099173730361190E-002   8.23777962390016       0.187813683312532     
 -4.249777139842278E-002 -4.628739262677033E-002   8.17994990797061     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.722761938363387       0.367171562641909        1.28674021481812     
   4.58781698500211       0.625101061065652        1.44323797183406     
  0.953873393719120        4.72935362116358        1.73007603830381     
  0.431836848424476       0.177510338578372        5.23644134206250     
   4.85927068765121        4.43969160189469        1.74841538320672     
   4.28894392372549       0.147185870475252        5.69652119547769     
  0.536160102582430        4.48414770400076        5.92805562859641     
   4.70183945308197        4.52752099044134        5.73475405235423     
   2.61181765790331        2.49479118482193        3.57370985797828     
   6.69336100026774        2.67090140284684        3.68546455044858     
   2.61706722798742        6.69418190353169        3.63683617735054     
   6.64847038991606        6.70729382171847        3.71043356810963     
   2.65779172239262        2.42756811639371        7.85741437254253     
   6.44906864527610        2.39279260695879        7.74135605465764     
   2.66094807671178        6.40899317104723        7.92183915838058     
   6.42342197668010        6.68969902440558        7.87097649220720     
   3.06251261816318        2.85857498969339        1.68393765737495     
   2.84066993082543       0.184749157986114        2.98457653571183     
  0.737269482348127        2.16816167236487        2.69115003275992     
   6.19158007734016        2.20171570727578        1.53422517030016     
   6.72463364082676       0.709823664152428        3.88051112558915     
   4.53259201930881        3.11467563210168        3.89213062819514     
   3.34969508271181        5.98936191452517        1.57803842740676     
   2.25325895296093        4.65727561411115        3.88717095841303     
  0.669810540199127        6.68614095526229        3.33195472609053     
   6.34617677972451        7.09403151700774        1.56191635858852     
   6.74696154343319        4.76661470178037        3.72132053636684     
   4.73558507570274        6.64447221474421        4.35207324770603     
   2.47282458773848        1.57781245078162        5.06118423651012     
   2.81089577373433       9.310991434691403E-002   8.00887065669942     
  0.686638595241383        2.29744692353547        8.02102321927962     
   6.56200021889040        2.92515377314188        5.88514484605765     
   6.31258954842389       0.394578581658904        7.27940300557683     
   4.49258036998725        2.39931434981033        7.44636875977482     
   2.43809120210519        7.09260466787263        5.71840701239856     
   2.24794419905040        4.62708911937889        7.23910177213449     
  0.813362166542402        6.47928616851531        8.32486978087683     
   6.86569984127890        6.43612784838611        6.02526899733734     
   6.37787386756394        4.54004662496134        8.07352631232984     
   4.46943199675534        6.43007444756377        7.27840085608713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.685752981975     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.589994763671975       8.747960456713071E-003  0.137803225757965     
 -2.608642323718299E-002  -1.31135799291411       6.933666788812545E-002
 -5.087501171263209E-002  -1.45377851340988       0.399726776221783     
   1.55800582391614       0.263836666137121        2.54687126301472     
  0.899141113985710      -0.367513578875106       0.321440323873729     
  0.555649550415126       0.992590869394786       0.110435906014766     
 -0.381767139580296      -0.581791785325516       -1.00229298326213     
 -0.270285573416885       0.404262571817424       0.227065193766328     
  0.563144152993783        1.09934372484372       -2.49640408272685     
 -0.516284939369394       0.361371957979808      -0.438638335190483     
   1.51150094088543       -2.40620531451020        1.05949472772926     
  -1.96317311803419       0.572285049357894       0.373678995790837     
  -1.21162043497614       0.213686533566466      -0.311499973667773     
  0.332824501443610        1.19679748333638      -1.518526272703861E-002
  0.746355821708571       0.961924843740461       -1.71099189172363     
  0.591221912805192      -0.299703686200875       0.125423873828201     
 -0.103782177421378       2.124753993012386E-002  -1.11251830656290     
 -0.223814404258956       0.562685177348457      -0.885232152150941     
  0.278033659705277        1.34019294174567        2.27799650419877     
  0.362802879444238       0.418323568209092      -0.776688994390065     
  -2.01930499998391       -1.18578419373514       -1.00738163608788     
  0.307044215270558      -0.989740503939861      -0.403987051847371     
  -2.20615065176622       0.881473910184920       0.384348183294650     
 -0.278474427863187       0.438924523522833       0.292988484934749     
  0.566060289601749       0.560290454147142      -0.396954641733141     
 -0.342659817936158      -0.253868761462801       0.744364141462752     
  0.373228797199935      -0.707040304291099      -0.960738571635613     
  0.135258276594632      -0.573560990438498       -1.53064201551260     
  -1.19496680829416       0.354122764701289        3.19943874782239     
 -0.352875179272945        1.11891467611637       0.385822145432817     
  0.119734146836594      -0.154054533983591      -0.699821156342780     
   1.29241119589797      -0.238477221825240      -0.437801252954433     
  0.614428186773006       0.363188213864849       0.289981104002169     
 -0.378334258447357       0.270958833001122       8.661550996151501E-002
  -1.23962803129914       -1.07102917477735      -0.387255342840550     
   2.00749413484820       -1.11991240186888        1.16220443741566     
 -0.322047271930190      -7.742732634709568E-002  0.200011770707140     
  0.387829267581027       0.333268891707369      -0.625826269611765     
  0.545094770954798       0.414028959972603       0.269219882435567     
 -9.883118449894410E-002 -0.359678296632112       0.536734124675147     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.8817613992062       -6.85953551912351       -4.29353324211873     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.2213199509495       -7.31807484967687        16.8604774183922     
**************************************************
     Configuration num.    805
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.009015926461879E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82487436787053       0.242328700456920       7.602305697986571E-002
  5.104497666526799E-002   8.24482273628996       0.186105418257011     
 -4.243758019339283E-002 -4.622183403750254E-002   8.16836433475474     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.728490393400942       0.368150994210512        1.27076973884467     
   4.61226388952144       0.608540807301607        1.42849455362008     
  0.943665211549665        4.71852127315022        1.73289391592327     
  0.441125437292607       0.182306856835642        5.23996918505077     
   4.87189239982788        4.44908157338323        1.75273406911039     
   4.28409220680234       0.145541490442622        5.67914029541959     
  0.547590034277308        4.49145863915432        5.90715726730835     
   4.69926055349232        4.51176048401003        5.73935385813432     
   2.63590179685514        2.48826359465081        3.57952652646736     
   6.68384599590308        2.67574527489057        3.70130136596972     
   2.61969094975112        6.69608481523386        3.65577213084289     
   6.66513096396304        6.73474454904657        3.66971963729411     
   2.65285230483214        2.43181871945772        7.89318606021716     
   6.48015052087592        2.37278216755905        7.73192955450714     
   2.66288658633643        6.41951165032093        7.91792471312011     
   6.42261460618839        6.69209781132522        7.85285110714722     
   3.09018588954771        2.87491759206303        1.73894971890655     
   2.83299123656109       0.183912038701645        2.96636864728543     
  0.672926545022118        2.20158172731444        2.70611654837736     
   6.22895582599285        2.21495010010290        1.54116342580394     
   6.72893627964216       0.708879093001914        3.88715432555949     
   4.55824896191372        3.13126044189811        3.91641903861873     
   3.30798478084601        5.91556501044722        1.56401970667026     
   2.20812278697543        4.66817905367052        3.94493159925651     
  0.650853923531738        6.72011950058846        3.33396310041191     
   6.40550777130312        7.10545271126038        1.55217741907409     
   6.75289665447465        4.81726105583023        3.68035400529540     
   4.72994015015613        6.68867902475551        4.33730391902116     
   2.47137887382007        1.50446482892681        5.01881415455169     
   2.82067072918337       7.777044341284924E-002   8.02826393781482     
  0.654736085352047        2.20854261050848        8.06063504513817     
   6.53499646852223        2.93390949724512        5.88605046822723     
   6.30753162864494       0.427408050079276        7.27110009234229     
   4.53853348452153        2.47818908517817        7.41641362446367     
   2.44224906306826        7.02287858490244        5.72132243785874     
   2.26131719407556        4.69213067874890        7.30904092603005     
  0.847979610521272        6.50576195457722        8.28740541843898     
   6.84341730725404        6.39777557796136        5.94171671067677     
   6.39888331431997        4.49004892578188        8.04973724169067     
   4.49233716294159        6.40230553709480        7.34647463667801     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.438768782558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.535524771593506      -9.211355022862938E-002  0.632446220739985     
 -2.449033289266082E-002 -0.904707491977567       0.240714094617338     
  3.120180522905408E-002  -1.36017099994753       0.448257852984801     
   1.37948053991231       8.773441674934898E-002   2.22615891880338     
   1.14395736593483      -0.705743888476520       9.291437551627706E-002
  0.590234586887561       0.825863745508687       0.302082104564934     
 -9.292743634809869E-002 -0.362602671837151      -0.789435028853933     
 -0.203201193179538       0.618441196108040       0.547646595779262     
  0.316817939941257        1.11419326588485       -2.55046122287466     
 -0.437860537210886       0.381468692838196      -0.606819225603104     
   1.21332006805542       -2.24672485555802       0.863332377674840     
  -2.37480261918164       0.623629656709331       0.862155316068620     
 -0.630949541546630       0.322041386816455      -0.436152695856066     
 -0.294890676467118        1.68833114380840       6.686870125784697E-002
   1.17147779749535        1.00571324146485       -1.46457420708239     
  0.905751043250236      -0.383306097958720      -0.376500492245432     
 -0.268589468462318      -3.311545390238883E-002  -1.06775249144728     
 -9.508055880920870E-002  0.415047164803642       -1.09732538453285     
  0.774787851105271        1.30784116168240        2.21261070521440     
 -0.192035942857428       6.987818336133822E-002 -0.803650714502861     
  -1.97778236857581       -1.15744977635795      -0.848239752838478     
  0.262054366309953       -1.07525829461364      -0.533667589245280     
  -2.41277173055965        1.34618837571221       0.100633003629527     
 -0.138410836463059       0.243510452883773       0.190071166376969     
   1.28692768823144       0.460702422017322      -0.447447944542195     
 -0.539528392667202      -0.281612038551189       0.573985401079558     
  0.361124238527753       -1.12080164518089      -0.980399848756459     
  7.259095561479620E-002 -0.684260241949318       -1.67342620190560     
  -1.21193615041509       0.397588139530790        3.47811069215053     
 -0.169409777139424       0.826519726770146       0.213876844024743     
 -0.153702692247680       0.232748164983517       -1.21473997428500     
   1.86716068433935      -0.258662193882947      -0.725847383049628     
  0.617823153626426       8.971617752759524E-002  0.235940128779647     
 -0.374985947244590      -8.428546657778330E-002  0.314091427261722     
  -1.11219138214163      -0.684966769343484       0.190928893720741     
   1.26911385653043       -1.72856104223337       0.553687353353038     
  -1.05146179032910       1.495646086650434E-002  0.251643624552059     
  0.354087045727257       0.603437760579235       0.404209771594076     
  0.746404556532946       0.497852029342317       0.380972842384942     
 -8.593527822503123E-002 -2.306194861123020E-002  0.237755634405069     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.6802190400309       -4.62634215886434       -1.60302052629538     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -30.1960499838913       -4.06064893608758        11.3535492554620     
**************************************************
     Configuration num.    806
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.009015926461879E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83208745806334       0.237383011278694       8.327865764296802E-002
  5.108133990355648E-002   8.25037380843683       0.185843932699051     
 -4.238197271316911E-002 -4.616126791402105E-002   8.15766103461047     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.733102087040078       0.369454805970738        1.25714058822360     
   4.63692341248694       0.589636155421851        1.41433491627945     
  0.933568383631378        4.70289493453165        1.73678204393954     
  0.452279985791276       0.186900229630092        5.24903149378373     
   4.88750110623827        4.45767257900879        1.75856589070775     
   4.28055309668264       0.145463955642229        5.66331658647790     
  0.558505777832704        4.49769634666791        5.88722391073256     
   4.69523295649491        4.49649907189365        5.74673039793593     
   2.66280157756719        2.48504035083353        3.57521996374271     
   6.67192602737241        2.67669483566900        3.71649916870828     
   2.62668065854149        6.68795653734348        3.67904274618807     
   6.67196394638573        6.76227852283147        3.63485783983482     
   2.64433012973987        2.43526103239743        7.93044477980632     
   6.50979341601206        2.36035307277498        7.72369143265078     
   2.66930481817241        6.43260305373650        7.90895274306767     
   6.42850046211265        6.69236227713460        7.83599764661033     
   3.10857138856506        2.88976983697225        1.76460129017702     
   2.82785083003488       0.193509254808005        2.93331864109611     
  0.620306235440715        2.25323968655150        2.75390379457913     
   6.26354389761478        2.22440649584512        1.54147706861720     
   6.71283858298555       0.692704143623633        3.88494471150715     
   4.58333586220784        3.13372576735569        3.93286672487633     
   3.23619780411842        5.86020711469011        1.56069989822941     
   2.16691676565785        4.67733773342415        4.00961886716893     
  0.648915879336062        6.75745168722347        3.32863716342335     
   6.46098926880824        7.10805245843475        1.54921331953364     
   6.76267496654288        4.84612530422461        3.63028449841199     
   4.72196547524299        6.72205374063988        4.29969486342460     
   2.45334429209466        1.43991943077802        5.02740656234078     
   2.82901946710838       8.739468414756284E-002   8.04910582528544     
  0.624252153428666        2.12263748849903        8.08272947690943     
   6.54127359064038        2.94059508897504        5.88073287689383     
   6.31300015272873       0.457946533168864        7.26385284181212     
   4.57549360546832        2.55749888404479        7.39234864672237     
   2.42589298909946        6.94022089835754        5.72455964126889     
   2.29601139238095        4.71115123889373        7.38706562043622     
  0.860216845009657        6.53047384536249        8.25401914516540     
   6.82449848112757        6.35932150156194        5.87304222250142     
   6.43030127295641        4.44745177904592        8.03138805182329     
   4.51814802602948        6.37196770680881        7.42181300278445     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.661793183055     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.457949200636574      -0.570495416392446        1.43735997940066     
 -3.530616180221680E-002 -0.788490487440069       0.526369367705136     
  7.519688997893488E-002  -1.03273857688435       0.526563941528415     
  0.949342247868549      -0.117470979625882        1.65967033080181     
   1.00605653937694      -0.487892448343075      -0.160694046141519     
  0.561756780238780       0.503602932417489       0.274295479585539     
  0.154252552706463      -5.766423158706233E-002 -0.606529638567819     
 -0.101203443000405       0.889326106590855       0.727884098413423     
 -0.100622208989800       0.544633202460095       -1.58524643503107     
 -0.441222767028377       0.341747457747633      -0.646798872360171     
  0.946852981851881       -1.76311377826341       0.402518576505502     
  -2.27708384798545       0.586532002109659        1.17384267179003     
 -0.156071396277768       0.384854942204125      -0.634857904681173     
 -0.897274887332296        2.12343647817191       8.787149673323169E-002
   1.00464991233933       0.822160676242882       -1.07488542598166     
   1.21267663540765      -0.470266925836202      -0.530746511023075     
 -0.355903114029049      -0.119390884759596       -1.11111739604854     
 -1.223499550523719E-002  0.142068787941086      -0.993596427824565     
   1.36087978614923        1.01521942242206        1.83377277572228     
 -0.560268284217847      -0.121486944363835      -0.839159376401326     
  -1.72338528512748       -1.22773990687244      -0.529633251177268     
  5.262474735087574E-002  -1.12008386571873      -0.653079287941651     
  -1.98292246610231        1.33917511068462       0.369671177674369     
  9.679499671360615E-002  2.371697388103638E-002  6.830142392174265E-003
   1.48971088583863       0.310671656655000      -0.369223077051223     
 -0.764986235103857      -0.271068733715664       0.471028747955891     
  0.278217624973631       -1.04511168233935      -0.984322302330813     
 -5.226414554180167E-002 -0.718959638688111       -1.54659294183667     
 -0.932607867690336       0.963043671911881        2.77400926103897     
 -1.193094363247646E-002  0.840271179742524      -7.467291196437380E-002
  1.768867086135704E-002  0.854089547241839       -1.76445242285959     
   2.09648600661320      -0.324896980961823      -0.807487927333571     
  0.524870077554743       0.371111177221856       0.172386220465579     
 -0.622161374842245      -0.452294929082369       0.559945960154864     
 -0.755080805708596      -0.158437763148555       0.546880794418435     
  0.592859106585956       -2.38192782765189      -8.321897683284085E-002
  -1.44060216410098       6.971031276257390E-002  9.827538177457691E-002
  0.326398821981713       0.748981635858702       0.949715674960276     
  0.880109282032397       8.590862949615360E-002  0.467184519165222     
  2.007830924733512E-002  0.269717209144502      -8.076212298366622E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.9596287243765       -8.56299970793677       -2.23867930092808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.8126567306575       -3.06986432685980        6.62926331193060     
**************************************************
     Configuration num.    807
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.308291762036034E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83836581655622       0.229898681562175       8.824266875531789E-002
  5.111795511276662E-002   8.25739526601707       0.187331138559707     
 -4.233024002562300E-002 -4.610492210713852E-002   8.14770355263407     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.735928229228164       0.369018230732147        1.24758572461419     
   4.66134203191417       0.569223596565776        1.39972352566632     
  0.923185098659015        4.68591653590559        1.74081473340896     
  0.464587675173975       0.191784694577587        5.26096518422612     
   4.90377938003320        4.46501937136708        1.76349888045416     
   4.27579702856993       0.144860275172535        5.64868276278401     
  0.570269368893985        4.50418204257760        5.86786028201468     
   4.68926934449275        4.48195871227257        5.75616608221477     
   2.68840490030195        2.48656142162461        3.56349597249494     
   6.65671182737768        2.67486611471116        3.73028955917873     
   2.63802727126952        6.67298483559698        3.70744410064354     
   6.67076054239738        6.78977278320405        3.60405556333479     
   2.63491192382634        2.43872558140835        7.96608355076701     
   6.53497205359457        2.35333198228804        7.71309964570674     
   2.67933169374857        6.44631581732466        7.89446890144591     
   6.43864809248685        6.69241379856073        7.81788394630754     
   3.11974377625504        2.90039072685839        1.75830408466084     
   2.82278465036573       0.212877496089301        2.89265718022358     
  0.580987168607152        2.32059951882632        2.82707099995176     
   6.28877174004773        2.23120840375517        1.53348806630762     
   6.66655922149635       0.662850833196462        3.87116574513615     
   4.61625739683136        3.12232768723741        3.93934819006916     
   3.13764270990573        5.82519010710638        1.56811132788860     
   2.12531875004821        4.68366612201088        4.07751574833791     
  0.669484104269757        6.80106306256009        3.31637625826733     
   6.50489097637822        7.10980699453914        1.55345886900425     
   6.77400848943256        4.85586613789778        3.56403013223185     
   4.71206777451776        6.74924015954655        4.24014241929643     
   2.42143168645260        1.38265659262207        5.07850323564962     
   2.83546732471086       0.110612482350722        8.06762095690121     
  0.603074389323680        2.04649009144736        8.07813222444568     
   6.57385712877326        2.94534867112597        5.85764230110238     
   6.32563722494705       0.488160601091334        7.25831338502825     
   4.60043441048257        2.63327862978755        7.37151570872475     
   2.39338565169674        6.85479494111802        5.73411597200828     
   2.33871388142806        4.68287859328778        7.46980857551614     
  0.846063898618530        6.55820527002470        8.22331283226593     
   6.81081849619697        6.32915548743278        5.82114564983715     
   6.47635115596688        4.41137048985362        8.01376021755603     
   4.54660151576053        6.35103615132547        7.50228743026777     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.200840544385     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.375050573382676       -1.15133888232798        2.09679762959308     
 -3.727653700195924E-002 -0.749967152212257       0.769176979919886     
  3.394288985106984E-002 -0.630092921081120       0.424713679614837     
  0.369080931333325      -0.325131168970597        1.16236390035405     
  0.656409880471100      -0.108497251637235      -0.583847492061702     
  0.589394637850796       0.299204994807929       0.198211805522964     
  0.234824949736159       0.126331196649306      -0.251133860342542     
  5.660354061536592E-002   1.04102291096754       0.919479572916266     
 -0.514499943988371      -0.185909157670737      -0.434489070855844     
 -0.405443618950656       0.212104367333091      -0.767790520755376     
  0.625578410512476       -1.08484363508758      -0.254471488959335     
  -1.72317125789331       0.458138820061909        1.36206281997920     
  0.146008998590364       0.426290522640436       -1.01026867993118     
  -1.25473076216744        2.52119477945073       1.444996384932820E-002
  0.310961777348755       0.283444561279412      -0.593179073561021     
   1.56012838182484      -0.491160654749745      -0.503739430027646     
 -0.360762453268264      -0.160374035332491      -0.737115259786046     
  5.145016745492285E-002 -0.119712347285870      -0.614503701198710     
   1.60783031138530       0.565150793991857        1.46393202442823     
 -0.761003445820198      -0.171574610032279      -0.734665410469333     
  -1.32492699166072      -0.999338727273734      -0.198827394594765     
 -9.329104162304741E-002  -1.10029811532843      -0.729447642807959     
  -1.18016408887280        1.21667861879758       0.621764050152358     
  0.529070603085091      -0.221012444561138      -0.316565818544603     
   1.15221768870886       0.117862558068279      -0.133199359114109     
 -0.953558950688938      -0.232338693971184       0.426878754828736     
  0.124458443538144      -0.848122208921821      -0.908144514184483     
 -0.241787641086942      -0.754001419858679       -1.22111463318398     
 -0.416341905807021        1.60185382878625        1.68162965528324     
  9.515220838911297E-002  0.568722881141641      -0.447749497437335     
  0.253943191707115        1.47999903947792       -2.11785973239023     
   2.02137895500565      -0.393627826945880      -0.735877212098829     
  0.314809741233120       0.312973833794662       6.002997454152979E-002
 -0.763566468301873      -0.808068111223125       0.674826392409608     
 -0.277265858402497       0.325343505289791       0.913663426370470     
  0.111996560748034       -2.16492412237071      -0.567778490500406     
  -1.20799984505192       3.522876435311972E-003 -0.223240448916910     
  0.245519355323094       0.804480999261015        1.07700368109136     
  0.895117864518203      -5.998919861003651E-002  0.581829256831264     
 -0.105290509979986       0.412548470741235      -0.359951143559834     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.393723506974396       -19.1352507316872       -5.46838654522525     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.2627744743200       -1.96475110539526        4.94647939527073     
**************************************************
     Configuration num.    808
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.308291762036034E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84474207607977       0.220605588484925       9.267651238134558E-002
  5.115798452260271E-002   8.26387517962677       0.187494604654850     
 -4.228067266344196E-002 -4.605093471252330E-002   8.13816285140743     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.737834499032692       0.367783602006899        1.24151802287390     
   4.68695353614769       0.546545006029627        1.38519883438757     
  0.911647214803012        4.66584941970262        1.74159152236725     
  0.478470137208953       0.196553572194772        5.27623309455833     
   4.91959883117416        4.46999200178214        1.76593876004846     
   4.27109341288580       0.143692043796217        5.63527977312425     
  0.583755890733003        4.51081975863180        5.84817208079521     
   4.68280359508757        4.46648411059290        5.76567546144911     
   2.70977086200641        2.48798307064826        3.54630842609424     
   6.64140930259600        2.67308447958997        3.74080170406633     
   2.65340988905896        6.65311492433643        3.73618215214083     
   6.66179278014592        6.81589722190038        3.57790758112357     
   2.62718674778058        2.44335214268805        7.99785894335716     
   6.55515594671793        2.35729050942567        7.70194854530908     
   2.69119961953787        6.45940356307898        7.87605244660057     
   6.45467807117344        6.68796831222350        7.79714720172532     
   3.11987688472230        2.90831645133858        1.73693461606400     
   2.81882638846080       0.236946378424106        2.84728769803236     
  0.566974764685979        2.39186285720425        2.91187610034175     
   6.30159545450992        2.23242109754699        1.52060025486841     
   6.59760111580719       0.626134577447472        3.85010925897944     
   4.65123711367448        3.09521801713033        3.93530313505716     
   3.02552249375803        5.80849591294750        1.59034634917385     
   2.08708506770622        4.68600708196182        4.13891734173463     
  0.705927755450455        6.84910576941794        3.29853072448775     
   6.53916642276253        7.10915577454166        1.56468066323129     
   6.78640210341855        4.85343486624422        3.48276927004797     
   4.69741261576395        6.76802987931835        4.16499624342515     
   2.38123730146458        1.34317374814227        5.15715128910160     
   2.84708785822785       0.144286254825541        8.07971010112635     
  0.589183586064682        1.99042456391581        8.04196594850342     
   6.63349286910945        2.94308260753517        5.81764013140916     
   6.33703084586973       0.518517878711604        7.25484863721898     
   4.61424919113777        2.69613651049112        7.35645595794963     
   2.35415665923152        6.77582478598468        5.75734984375821     
   2.38304533636816        4.61640380442131        7.54594078409845     
  0.811492783629214        6.58450061420371        8.18617095726542     
   6.80287770881272        6.30988554024836        5.78423003995620     
   6.53394753176592        4.37954970621630        8.00543789198270     
   4.57420888139492        6.33603883002836        7.57643625324611     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.667342950837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.269857694781325       -1.50157657730371        2.45788136200704     
 -7.238025255825578E-002 -0.697570676026358       0.980970908163367     
 -4.180838491241702E-002 -0.300434993073526       0.243300724887207     
 -0.297274316273966      -0.479050616361156       0.787987469588368     
  0.208362301681769       0.188001127234883      -0.974124938820653     
  0.651779156144821       0.280272883836259       9.297606495883094E-002
  0.183965217192747       0.116402754539493       0.219448815647198     
  0.214667004664206       0.997922220630981        1.00487049840378     
 -0.852552084914160      -0.690725712153246       0.398146167898683     
 -0.165740631173609       3.734944628049477E-002 -0.940854345077835     
  0.208741878304902      -0.441835529275747      -0.959988115428325     
 -0.963387367896739       0.259749394270797        1.45831166601316     
  0.259438189520389       0.395882160113825       -1.53864160571733     
  -1.34372305483487        2.70522853588337      -8.304056629692133E-002
 -0.595546314495040      -0.477175787806439      -7.935117838360911E-002
   1.87244734361787      -0.399213346763355      -0.323748015197024     
 -0.228994075742168      -0.119826805016960      -0.153640907313218     
  0.107017099926335      -0.244935564805907      -8.765298989816152E-002
   1.44796712176209       3.355833080479860E-002   1.13359557058678     
 -0.742643421830151      -0.110606273034075      -0.573835857869428     
 -0.877863705256013      -0.606562768331150       8.144268575112069E-002
 -0.228341660951728      -0.923070082279054      -0.669906590887944     
 -0.253825993290872        1.13647508268652       0.746398685765133     
   1.07655211947000      -0.407887160900599      -0.727919519412116     
  0.541220116041363      -8.504590976596971E-002  0.224432330155073     
  -1.07010040189232      -0.215114124262083       0.188847799761648     
 -9.061030523416344E-002 -0.619945193781236      -0.693565363513520     
 -0.412308715879579      -0.805212522781668      -0.789659816310729     
  0.250024129495837        1.89708174948484       0.787764130303332     
  9.773026834156714E-002  9.865318660886029E-002 -0.811471371050710     
  0.435586570165870        1.79740912623077       -2.16147364425547     
   1.63434814393670      -0.371798614778671      -0.476525910660250     
  4.194248195756905E-002 -4.967796184699959E-002 -7.982022843214621E-002
 -0.672484471719582       -1.03632741614724       0.639678996798619     
  0.226958338981202       0.700396340288752        1.05825848055600     
 -0.172242167252633       -1.21605054507383      -0.943206609254551     
 -0.694595838872752      -9.829440934419528E-002 -0.540348227966927     
  5.919755830733189E-002  0.802593023784673        1.00534829720041     
  0.788331143183786       3.157118265562623E-002  0.626248340848904     
 -0.271027022328203       0.429634763321118      -0.520519762288664     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.13876972549790       -30.5859097225518       -8.58495324327036     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.8858813705065       -2.34349466295983        4.20931228086297     
**************************************************
     Configuration num.    809
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.308291762036034E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85268106023091       0.211740265658771       9.643236127929539E-002
  5.121081618228051E-002   8.27150613583118       0.186583987780386     
 -4.223444310962240E-002 -4.600058276609550E-002   8.12926460987453     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.738214663142773       0.365272622063539        1.23928743016670     
   4.71361707803543       0.522797690655088        1.37109540662294     
  0.900956265539356        4.64697358325288        1.74181932354606     
  0.492572133127276       0.200420639796625        5.29268454210759     
   4.93552314181125        4.47644339710788        1.76558603269891     
   4.26674429577989       0.142620988348414        5.62127631731413     
  0.597985614055113        4.51886109668581        5.82688105592978     
   4.67908488791956        4.45492544909957        5.77729676627747     
   2.72730714191386        2.48510263299535        3.52579187529424     
   6.62621540209900        2.67300993643922        3.74748044047796     
   2.67222930664693        6.63521542872407        3.75835999895397     
   6.64923549522881        6.84234085787326        3.55934969219184     
   2.62353788388874        2.44928631197071        8.02328377386015     
   6.57152959047519        2.37656031258550        7.69327737785056     
   2.70083477250604        6.47074981886941        7.85869386524919     
   6.47852821350406        6.68535447966409        7.77565482261781     
   3.11484829991821        2.92017459569687        1.70641997265654     
   2.81965792633374       0.260801242865774        2.80359671462049     
  0.566301224417275        2.46380321594434        3.01018003921112     
   6.30535906792605        2.23004270817874        1.50220053513563     
   6.51268847594934       0.583114230026900        3.83209819230649     
   4.69424899874974        3.05513239241083        3.92106016004120     
   2.91545274729849        5.80978503709251        1.62783578894467     
   2.06425693910968        4.68410925273408        4.19123660319643     
  0.751757195935634        6.89768466902642        3.28405266567212     
   6.55810406918231        7.11027518627352        1.58199590988953     
   6.79914707383599        4.84425059696595        3.39082358908506     
   4.67601524682657        6.77498638732440        4.08030553471370     
   2.35014581195054        1.32850508397956        5.25355925597275     
   2.86172169515806       0.184973665505894        8.08363388894712     
  0.589594447642222        1.96250997916680        7.97953154262052     
   6.71584497934473        2.94198886816089        5.77081331586028     
   6.34901287276068       0.542476404987905        7.24623202810904     
   4.61649377636073        2.73898026247181        7.34702844897121     
   2.31451479265385        6.70742610393367        5.79329387554185     
   2.42207622872272        4.52508513252313        7.60966244797993     
  0.766562674703186        6.61094023794122        8.14225512330218     
   6.79753205129678        6.30436705234019        5.75842148136911     
   6.60560915318125        4.35591785319901        8.00506226240978     
   4.59673622287464        6.32994674509084        7.64034019248259     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.815201354053     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.182291230061784       -1.47846738892433        2.36766300077918     
 -0.119081206069731      -0.650422400321970        1.11945028344795     
 -0.177190458110362      -0.135875345367097       3.298217236796986E-002
 -0.915143512753816      -0.539068763874842       0.566433342555338     
 -0.119939836917397       0.378977861183160       -1.22112244240805     
  0.790116418244143       0.344906435465538       1.566780147545604E-002
 -1.185151657724438E-003 -2.318044459039497E-002  0.751615473481645     
  0.314115835980724       0.821028628920513       0.926804579681730     
  -1.02134406659317      -0.932238331984496       0.839563260930524     
  0.218387972276189      -0.160577750641773       -1.06641708662535     
 -0.248413597861461      -1.438244779474689E-002  -1.50514998737728     
 -0.312194274222790      -4.472651698953517E-002   1.52368338185765     
  0.227216713997885       0.181395702593120       -2.14254542636157     
  -1.15432774296334        2.44858983360883      -0.265360003346780     
  -1.28003863929505       -1.04552344333129       0.406048561981488     
   1.97445337587384      -0.285515426103725      -0.104332897355041     
 -7.701471877405464E-002 -9.068895977931087E-002  0.660395815037516     
  0.123775255983226      -0.113511761943113       0.411994731372943     
   1.22305303038941      -0.514848702801877       0.755671692929658     
 -0.547034550542794       1.560514806285389E-002 -0.351255137975085     
 -0.448290931359849      -0.370993635466832       0.252362181711790     
 -0.562555202340940      -0.573020425691322      -0.442939216001291     
  0.590438249198161        1.14550430031296       0.599654236295641     
   1.68308157550303      -0.546051959291764       -1.21079916793711     
 -8.845194791964767E-002 -0.238807622320379       0.594929048464739     
  -1.04183550444329      -0.171974633790304      -8.119748541077115E-002
 -0.350539836905324      -0.144014896151638      -0.364623902143349     
 -0.489591497123931      -0.869454406988508      -0.297684775869431     
  0.875274901870768        1.89979680779685       0.103973275994169     
  1.581307659476404E-002 -0.382806639715429       -1.05671266311420     
  0.433558564069872        1.64767412989090       -1.80224727431689     
   1.01513096956305      -0.309595870884184      -0.130341697106629     
 -0.202379376730817      -0.226724201763830      -0.170315387177178     
 -0.330002149271680       -1.09274595518340       0.512435266622618     
  0.714094647079604        1.01134429773943       0.929032073179581     
 -0.346849091611358       7.580173794662776E-003  -1.24323300571641     
 -0.216273678528796      -0.163270807701556      -0.686835835033038     
 -0.144778433954827       0.725664723917004       0.769676148090094     
  0.530719467273298       0.132868379030749       0.598324688736129     
 -0.363224232124816       0.367875370120770      -0.600516327070725     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2792278465991       -39.3212730018107       -12.4344488970744     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.4573067606170       -4.11056160004083        2.80922097100502     
**************************************************
     Configuration num.    810
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.308291762036034E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86033591208032       0.201539945695870       0.100331461216064     
  5.124314135397522E-002   8.27663840736404       0.186593145952910     
 -4.218766717534791E-002 -4.594963571722532E-002   8.12026120129925     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.736245429018646       0.360081783776777        1.24039312980670     
   4.73932429837444       0.495334745087657        1.35752416297765     
  0.889460041431934        4.62619120093740        1.74264593148614     
  0.505073819305440       0.203663253521783        5.31034962278222     
   4.95041090885327        4.48085523383984        1.76395271938903     
   4.26212636523086       0.139673298004163        5.60710820565249     
  0.614280480933077        4.52610577458155        5.80480946964106     
   4.67593739209396        4.44213364904990        5.79102555095506     
   2.74267792309384        2.47624441025392        3.50819534534431     
   6.61086229322817        2.66948821175045        3.75173986160796     
   2.69194319211527        6.61574548261825        3.77494227371546     
   6.63638200146120        6.86588270162886        3.54697907541416     
   2.62095773102376        2.45441334478939        8.03703981179441     
   6.58073761056261        2.40495880254765        7.68417377866165     
   2.70549032643754        6.47611421219813        7.84396284426229     
   6.50978515496345        6.67702409569534        7.75515473720980     
   3.10915559903448        2.93082819489395        1.68727868010000     
   2.82128483982800       0.288591591201503        2.76347728359568     
  0.578789201124970        2.52761462138226        3.11368395093622     
   6.29704956100131        2.22953346692495        1.48213120083717     
   6.42024058956167       0.534259515210435        3.82130860330788     
   4.73329695214278        3.00490096839585        3.89642849930201     
   2.81707639019958        5.82141970093382        1.68155472019591     
   2.06308215960799        4.66339813012125        4.22519704864299     
  0.799952667070180        6.93590085297994        3.27821012622528     
   6.56100505704363        7.11163125910849        1.60198791008516     
   6.80758681226519        4.82729595719519        3.29659572880607     
   4.65018386440645        6.76778948530610        3.98816968905570     
   2.33453007160613        1.33404601073482        5.35721892570074     
   2.87736658140102       0.230070065248539        8.07704132584249     
  0.595441680249354        1.96136335128401        7.89239763809850     
   6.81255053813941        2.92913292318838        5.72741930792052     
   6.35741255347450       0.555145505025873        7.23173351776040     
   4.61454217655224        2.76556640420150        7.34652150554233     
   2.28367920931938        6.65023170686650        5.83525214239665     
   2.45405945370621        4.42133908284131        7.65815381799080     
  0.717362159336035        6.63552886775059        8.09570049654215     
   6.79761445938585        6.30799519012205        5.74378745480558     
   6.68914334180938        4.32828095217099        8.02005541839547     
   4.61521256845852        6.32522262743696        7.69777213741689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.620127738512     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.635792668945632E-003  -1.20810958069061        1.85317500867626     
 -0.327528015096213      -0.590400871621852        1.11106639504670     
 -0.192135178005538      -7.215290927279773E-002 -0.189110520595900     
  -1.21678760211761      -0.481218467325757       0.521181669971633     
 -0.383920600100870       0.585621478626951       -1.35590668423627     
  0.878892033492155       0.414812062287992       4.835155539306830E-002
 -0.169448118897892      -0.227709323411719        1.22794183645790     
  0.270502982184573       0.629594575224537       0.783755263105332     
  -1.10461760856038       -1.02767826507998        1.08972048220737     
  0.907439253272509      -0.322498670339086       -1.17677883360965     
 -0.712494288520739       0.130530599340834       -1.91851834249559     
  6.522886215040195E-002 -0.438859176509896        1.55436843864838     
  0.160432705942963      -2.975658319923632E-002  -2.37784364874353     
 -0.750498036431012        1.77226137757405      -0.452230139149607     
  -1.52621039141128      -0.994472903858652       0.783923274666852     
   1.77497481178877      -0.122168935640327       0.143363568914697     
 -8.216885574821292E-002 -0.210834676935995       0.897554204021882     
  8.771563666351762E-002  0.147579866979181       0.817649385345935     
  0.816790066849381       -1.00294101292361       0.389935304422215     
 -0.228176044269181       0.108411619526948      -9.030620485985497E-002
 -6.262704907259770E-002 -0.197950825580754       0.301738911665156     
  -1.01572682838623      -0.127288378399222      -4.500394227855284E-002
   1.23776479893650        1.08778180713417       0.465000132530887     
   2.22478785159526      -0.624934351896274       -1.56210142274123     
 -0.662934668376292      -0.282204368367646       0.902630921401885     
 -0.833399936291211      -0.169058247960785      -0.364361366376803     
 -0.610648047562436       0.366881873326797       8.969067588552800E-002
 -0.378016403941917      -0.933921001244314       0.185531728514006     
   1.29046938614687        1.69988925394223      -0.389978144655016     
 -7.836505425646989E-002  9.083912466616921E-002 -0.922427496538194     
  0.370521103802694        1.09956334494343       -1.10609538223537     
  0.262380887603868      -0.223729660516577       0.142902274488384     
 -0.375643218630602      -0.218826841801298      -0.182915435554005     
  0.139755304270585      -0.987698653070254       0.301869505400509     
   1.05632256487736        1.27721899916217       0.318717214488901     
 -0.552861852724911       9.663293790835208E-002  -1.38771255218368     
  0.110006093869829      -0.183638286916476      -0.669133527462446     
 -0.344386036296294       0.569685071776456       0.490916477176558     
  0.193405367245623       0.359605055011562       0.457618287661345     
 -0.243397751309206       0.248695218395012      -0.680992300589995     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7742839185783       -40.3089501078072       -17.5830515297026     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0751804970007       -6.82640015859791        1.07689390020816     
**************************************************
     Configuration num.    811
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.308291762036034E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86679199742109       0.191414419914589       0.104135124003717     
  5.125897260129847E-002   8.28035138794811       0.188063944262663     
 -4.213890178242018E-002 -4.589652180524040E-002   8.11087486271411     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.733490726348823       0.352099290872391        1.24445936128228     
   4.76296644057665       0.468031227332657        1.34684043509569     
  0.877922490812815        4.60369365787264        1.74316169908548     
  0.514931197695508       0.207385016146605        5.32899825178639     
   4.96462668541326        4.48513276234266        1.75934994296682     
   4.25758813767869       0.135436752161702        5.59245676654854     
  0.631418417912912        4.53150698966281        5.78434177962165     
   4.67321542230427        4.42993763126013        5.80583892433521     
   2.75348094758294        2.46426969755333        3.49802292798015     
   6.59686661939025        2.66555855530643        3.75338223840630     
   2.70635601973268        6.59507456448433        3.78505494184863     
   6.62298054779755        6.88664473310779        3.54390983545955     
   2.61971661046922        2.46048327515591        8.03830080210174     
   6.58292908039463        2.43953388759081        7.67512987683353     
   2.70413079715691        6.47587672176090        7.83384430747348     
   6.54808621382977        6.66619376007630        7.73540767367689     
   3.09921684632234        2.93678206135009        1.68124100186758     
   2.82174340624712       0.314992616005443        2.73567008859145     
  0.603684508233272        2.57634757269422        3.21480350966688     
   6.28623138157111        2.23306420912781        1.46150662376387     
   6.33083344012688       0.485439268015610        3.81792562417021     
   4.76062717218977        2.95473865090623        3.87127366319421     
   2.73742901781093        5.84672423882640        1.74222898200671     
   2.09388502682248        4.63633941981287        4.23974291687624     
  0.839792973588922        6.96959864891625        3.28013574564129     
   6.54816104793047        7.11049068262077        1.62125444954413     
   6.79915712572071        4.81501138160643        3.20957678243491     
   4.61613471340743        6.74595087632168        3.90350449052046     
   2.33903462126033        1.35465130841976        5.46163860187332     
   2.89108982034851       0.283637352205038        8.06322985955207     
  0.609562804571979        1.97797581613133        7.78894726866690     
   6.91564930686670        2.90786850864420        5.68969962875478     
   6.36027513646354       0.565511135899743        7.21228487681873     
   4.61155297814087        2.77639568841103        7.35372996519280     
   2.26662387664242        6.60536929374573        5.87434914990683     
   2.47659213397775        4.31124864778044        7.68726755817812     
  0.673437372289254        6.65642068443544        8.04380645239189     
   6.79116302695352        6.31651366083454        5.73822625732783     
   6.77319664113543        4.30500532039744        8.04234744866203     
   4.62973620665883        6.32277982348730        7.74647090328598     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.374200837752     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.261651368611998      -0.935774883290929        1.32277258159152     
 -0.717392068981166      -0.475851140535743        1.06608019619171     
 -3.319857798003135E-002 -7.257576454871503E-002 -0.214018751777014     
  -1.16785131516374      -0.245138676119722       0.516786675817151     
 -0.746813727132638       0.715168527778512       -1.34811972108343     
  0.886702109080688       0.444291278574073       0.108394993614535     
 -0.169763431376792      -0.370896387715362        1.28363354567337     
  9.505467007683552E-002  0.612666021722094       0.466325826442045     
  -1.19907731440112      -0.999978675801620        1.31484268942371     
   1.73828290994006      -0.425181760904922       -1.18153633759171     
  -1.13262251380782       0.235477794371525       -2.18404844355409     
  0.207497383772698      -0.880361302160960        1.50730814089675     
  0.167565936973702      -0.463483322421309       -2.68232552613279     
 -0.150133189938977       0.862578926251488      -0.626330212131067     
  -1.55687126753984      -0.685655158117291        1.12841870160057     
   1.20579482796806       2.413700294632762E-002  0.407101884684718     
 -8.239774461094241E-003 -0.201717035693047       0.673296504468815     
  4.318857440200846E-002  0.304303422224942        1.06631326066828     
  0.381571848464155       -1.29698039562618       2.031796390291769E-002
  0.103263484361568       0.127366399028217       0.113800198574173     
  0.253144696933470       5.329143902189187E-002  0.304868138124452     
  -1.45966076634707       0.225501103878010       0.361988043241390     
   1.57517749335052       0.924750997522718      -5.454055737687272E-002
   2.36926864953004      -0.634879803317690       -1.48435226448116     
  -1.15162307085010      -0.255969684511672        1.12371188760537     
 -0.465030478250941      -0.159809872869612      -0.611861249829499     
 -0.677045050950933       0.630765011943027       0.572669823181908     
 -4.242807659569191E-002 -0.983898724646870       0.598312165418868     
   1.39451654026423        1.36278526487178      -0.742508583704151     
 -0.168164452602462        1.02031105380053      -0.596069419868227     
  0.452007793522925       0.552305547924715      -0.238160908149583     
 -0.531986089826374      -0.150023229364014       0.445719666775954     
 -0.433934554389259      -0.119947374192367      -0.146142807079424     
  0.307190191651367      -0.799768716578113       0.188149241189097     
   1.24755217269013        1.39106710162681      -0.236902738292257     
 -0.719392740267834      -0.275741841259472       -1.38638045130497     
  0.316178992105743      -0.161137768579736      -0.506641225931333     
 -0.427263841826193       0.357490773277989       0.220475727843596     
 -0.135779034778604       0.656074533975469       0.249166922550457     
  7.085105025359799E-002  9.217708162393784E-002 -0.802569524513964     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.41983440965580       -38.9746540658153       -20.8827780619628     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.38652324329877       -9.01507670559133      -0.185878600252126     
**************************************************
     Configuration num.    812
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.629479326232899E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87253587773986       0.180324422596314       0.108549187089747     
  5.125999957701332E-002   8.28150546678158       0.189275750720868     
 -4.208367311210435E-002 -4.583636827099338E-002   8.10024447571265     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.731278507089027       0.342770129577769        1.24942315761906     
   4.78290570414641       0.437994526160638        1.33732872871925     
  0.866145036295736        4.57925809269474        1.74349331636983     
  0.520904005692302       0.210499744684749        5.34630206048130     
   4.97825231932413        4.48916927116249        1.75117009537275     
   4.25317669665589       0.130365218331819        5.57838375871536     
  0.648647955212260        4.53377721231608        5.76466211630372     
   4.66940969936139        4.41622509238626        5.81946351617895     
   2.75822413802584        2.44773056434954        3.49275971812518     
   6.58861396958692        2.65761528876298        3.75120302800559     
   2.71802145699854        6.57239444508576        3.78542871242395     
   6.60982855334853        6.89910270548175        3.54751913752680     
   2.62047946100133        2.46015613830973        8.02551730796747     
   6.58368275562925        2.47404860624334        7.66269344528616     
   2.69848718525368        6.46859038213244        7.82710739726031     
   6.59234554417356        6.65103644752807        7.71399045806964     
   3.08666505993941        2.93981296257251        1.68854827870059     
   2.82189066556367       0.340862486205893        2.72155003556354     
  0.638537373188852        2.60479734883147        3.31120481643183     
   6.27647380876204        2.23663773125386        1.44513484562275     
   6.24631281013638       0.437183269058346        3.81900737152203     
   4.76798224808587        2.90993201598000        3.85141638546960     
   2.68451001950481        5.88647673324874        1.79907989313031     
   2.16211341038260        4.59924193066672        4.22324332551045     
  0.859903950992759        6.99367404468457        3.29452740600846     
   6.52314199737684        7.09458145924413        1.62741760319462     
   6.77745308592348        4.81475249260494        3.12940432425492     
   4.57413178115645        6.70218516582180        3.83123210552431     
   2.36773507910026        1.39221572729752        5.55429847876908     
   2.90201290853757       0.347726750872275        8.03892891861365     
  0.633773517582667        1.99678461441169        7.68104729396126     
   7.00888698439366        2.88034626263082        5.66181159745988     
   6.36208441212714       0.571906574877278        7.18887348051351     
   4.61348669087867        2.77250490072041        7.36223146896368     
   2.26601188771665        6.58054642577502        5.90631210934690     
   2.49008661352671        4.20141691651408        7.69395060015441     
  0.633125775996767        6.67722272252233        7.97958403287119     
   6.77744288799077        6.33020957282844        5.73963197002207     
   6.85012098830543        4.29533667994689        8.06384077875204     
   4.64483287258856        6.31457309540444        7.78222892917092     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.093079277714     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.501645435695767      -0.716873894242392       0.900966778314145     
  -1.03663854493733      -0.279261434163834       0.960022518255721     
  0.252906320375772      -7.052911896977011E-002 -0.135264323432031     
 -0.935382096769945       0.128281180127645       0.562344500066771     
  -1.12532614715965       0.773972527816243       -1.29535423144210     
  0.945768309769623       0.480509735394043       0.192108825753806     
  4.224064043206041E-002 -0.441359490875120       0.949025544032553     
 -0.147323328245025       0.637004774807788       0.134721368114090     
  -1.11517314826173      -0.884532259745113        1.36552934359275     
   2.20859371373735      -0.515466738962738       -1.08100499373606     
  -1.63384554859697       0.323268517922578       -2.23896275673819     
  0.218122964981556       -1.33874168404888        1.35826920966762     
  0.334892485914403       -1.93788083731152       -2.62483269714756     
  0.430558878307584      -9.768177389572551E-002 -0.726545475392481     
  -1.38275982281977      -0.468906654160513        1.47004250398278     
  0.264877949556021       0.128657441967568       0.658158306686185     
 -5.707506914642176E-002 -0.140232966518486       0.586380957611716     
 -1.684920964004418E-002  0.355497777239047        1.19784023633785     
  5.331643066429853E-002  -1.35697478444412      -0.372842606714564     
  0.405449816641952       0.101072843546479       0.321513248672511     
  0.486327204492899       0.465449352511127       0.317975552863299     
  -1.68454184626727       0.410538629476026       0.638878776931915     
   1.51968901989134       0.674807947930576      -0.869320828336094     
   2.05220653140746      -0.488273588584654      -0.903534766153051     
  -1.45558575536381      -0.196743435601145        1.24044165625711     
 -1.743442215719359E-002 -8.386806021972448E-002 -0.725213246155389     
 -0.441365194875415       0.559459086134632        1.06804815862682     
  0.594793395806825      -0.963807025430766       0.894670577697936     
   1.20363649046605        1.02556441025818       -1.22207217090767     
 -0.256627137981346       0.803625325683924      -0.324981522106704     
  0.265098853950614       0.127337248185237       0.563029675553059     
  -1.18092525147368      -2.519783779959645E-002  0.600006106646195     
 -0.419961675209120       3.658736521704040E-002 -0.105142678194901     
  0.440288209545866      -0.537315562600014       0.105514537496480     
   1.30302617217143        1.32028066028116      -0.694563297368318     
 -0.892586342643607        1.44163791608999       -1.56577301090385     
  0.813050053398887      -0.106130587396681      -0.226387165949567     
 -0.327556222614973       5.900202529820504E-002 -7.939930680583081E-002
 -0.334329543606513       0.856071012753903       2.990298799890841E-002
  0.120949028780166      -4.976636822229684E-002 -0.915299724089028     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.06458245520473       -34.3458837135585       -23.8661737243230     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.66011140398638       -11.8636922289067       9.068112997212474E-002
**************************************************
     Configuration num.    813
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.629479326232899E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87831747046250       0.164513615189871       0.113602254548628     
  5.125914955499499E-002   8.28216466458941       0.190246354676296     
 -4.201983184829680E-002 -4.576683413904815E-002   8.08795634099829     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.728311100432930       0.331187917158810        1.25493264651638     
   4.79934493351024       0.403685441031529        1.32859766554606     
  0.855805661985910        4.55394347626561        1.74410377287060     
  0.524225833508084       0.213259328421365        5.36401803693713     
   4.98978640434106        4.49047505826771        1.74179968957937     
   4.24986995426739       0.123195312777609        5.56593731821635     
  0.666510496439372        4.53266126719915        5.74648759258168     
   4.66276712160637        4.40024581614270        5.83257145281792     
   2.75888249500609        2.42138668565049        3.49016521937748     
   6.58999449448678        2.64403588135742        3.74326262760819     
   2.72463954491026        6.54943832710113        3.77598263174854     
   6.59800949004225        6.89961284779436        3.55783794788980     
   2.62167809748498        2.44768538538191        7.99971291352008     
   6.58818359234363        2.50323857238943        7.64809356594453     
   2.68945139187392        6.45837054477462        7.82717337780676     
   6.63642741892875        6.63297062680619        7.69357946412772     
   3.08312735939216        2.93714733201965        1.70677780386926     
   2.82363466775467       0.366832748035158        2.72136705593155     
  0.672984869701305        2.61143025519890        3.39911405983244     
   6.27185205281675        2.23297297382121        1.43869362943878     
   6.17258036919999       0.390205816010323        3.82620181523362     
   4.75298123105023        2.87289835808100        3.84563999698785     
   2.65595663730209        5.93985687948157        1.84325055869745     
   2.25934150430210        4.55548985777160        4.18734718284702     
  0.853203508589206        7.00960464410159        3.32053115788525     
   6.49780886335412        7.07061104167267        1.61846551173131     
   6.74793423186904        4.82070301190318        3.06715301794611     
   4.53572441369275        6.64275154516032        3.77209754513278     
   2.41246292731334        1.44650372370568        5.62461501168782     
   2.90589490923870       0.414269915775645        8.01538650476670     
  0.658016564882457        2.00975415428194        7.58156770019835     
   7.07856425734428        2.84339218374368        5.64616695846561     
   6.35641024045561       0.569940325194384        7.16472005810728     
   4.62416376937396        2.76009050588720        7.36603433000469     
   2.28225152616342        6.57380333304503        5.92561310116584     
   2.49238090456337        4.11570984374928        7.67341978012252     
  0.608881173417984        6.69894808749328        7.91094923476419     
   6.75771795160450        6.34570962237345        5.74019246339845     
   6.91788192377944        4.29887772415241        8.08289341738450     
   4.66158465519294        6.30002273981907        7.80759982330745     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.712280794476     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.698461371069628      -0.468570014002718       0.594200237779945     
  -1.29561107806923       7.359821837508364E-002  0.811687385668321     
  0.589279019036449      -0.130295170341905      -8.743899109312697E-003
 -0.640132837971801       0.612746241087962       0.658262407901536     
  -1.57604005584829       0.659189415860528       -1.24935392006843     
  0.968727733781827       0.639488200753357       0.302813002519398     
  0.350053687616084      -0.600356173397404       0.511005093485172     
 -0.432048552890324       0.515658329435526      -0.206567013517664     
 -0.872620855754511      -0.683007577591344        1.48126074056803     
   1.96955022319065      -0.538993730251916      -0.869482790458789     
  -2.13922528614777       0.272906217917423       -2.05488445364159     
  0.154133291312583       -1.70897242631279        1.07336439770658     
  0.553939721940242       -3.65156156937619       -2.04517870891037     
  0.817404185609103      -0.955715210360620      -0.812672968175597     
 -0.960943399350780      -0.307432831879658        1.61649693878714     
 -0.854894483383011       0.148683777540119       0.834707889030854     
 -0.232806902045672      -3.699705255190224E-002  0.103533812475005     
 -0.119923335814833       0.185657221675480        1.26169542429265     
 -0.207042323362390       -1.20960602995550      -0.796497855552380     
  0.658175115244703       6.800252285504366E-002  0.512359400991156     
  0.643266166131463       0.735525819292130       0.269942268044996     
  -1.27703896375356       0.466196010032278       0.792464505230533     
   1.16520017860920       0.397428604492244       -1.53088653799613     
   1.39775366845083      -9.950397299942534E-002 -0.181706768969702     
  -1.50517612922709      -0.166846605034854        1.24904937691564     
  0.452012459591591      -2.045226185992883E-002 -0.579232338194912     
  0.111858850596448       0.449091336279720        1.51930992741211     
   1.32310877185173      -0.836208470760521        1.01434368506526     
  0.888934974703480       0.598723650861358       -1.64260668721762     
 -0.280188977051578       1.535545775678833E-002 -3.910355354731897E-002
 -0.123014304386999      -0.187536813417627        1.17586173570284     
  -1.56526636543523       0.209783695096146       0.617790517627838     
 -0.339549174208107       0.104193768496573      -4.251761676316109E-002
  0.632426282772673      -0.220860422529274       3.247127769548652E-002
   1.25611614501367        1.16220593509520       -1.16838004683364     
  -1.07911403320639        3.90692267493782       -1.81360088113001     
   1.36336717105586      -4.873292547462597E-003  6.969938076797745E-002
 -0.108166486539109      -0.245098207783758      -0.317613085030622     
 -0.387113466125550       0.943612568939655      -0.160576283886167     
  9.412905128728968E-003 -9.657565401847912E-002 -0.981902546597429     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.90732975074815       -29.3248676817976       -27.5106008118684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2831368929930       -15.5598503325970        1.19763232587523     
**************************************************
     Configuration num.    814
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.629479326232899E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19943748749339      -0.485311601490946       0.110400217012295     
  5.023202070521848E-002   8.00935440426313       5.580839959982777E-002
 -4.297946288253531E-002 -4.681203761668631E-002   8.27266564530512     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.19178507745753       1.030872143973024E-002   1.79642074497221     
   4.93698381406461        7.56423764004001        1.69415801948524     
  0.972414680486865        3.80137682929314        1.25562797135812     
  0.494520800988777       0.132119891205538        5.91339118689640     
   4.93666634638588        3.64845909736354        1.74379626424580     
   4.95320853642379       0.285496038653279        5.83366028459519     
  0.391287942284857        4.50536005104359        5.69522834331173     
   4.72063866068366        4.12820804681550        5.68353523993777     
   3.05100160862921        1.94146383595406        3.70829482412982     
   7.07052722742502        1.79749911347839        3.61216273658682     
   2.99343322219293        6.04000308193708        3.87386147090402     
   6.88960348029222        5.83270473396665        3.60616567671405     
   2.75606671437267        1.99583806433460        7.81738599233644     
   6.84252606108522        1.78841398311660        7.81986280235561     
   2.85895232537076        5.92625934383442        7.73873658094320     
   6.90342912886130        5.59788434230073        7.95958007717951     
   2.90941887982955        2.42837080833824        1.73036372142072     
   3.27497308011158      -1.644765831433112E-004   3.16373051755195     
  0.664657235468494        1.80603025578776        3.21095939507446     
   6.28813213195803        1.65423794689960        1.31838293469231     
   6.58841505266820      -8.782513147665093E-002   3.79813812674006     
   5.22496443600601        2.50103722585520        3.86855592415651     
   2.47255542578712        5.43129969457443        2.20050904764825     
   2.64753871648078        4.07437412084109        4.32307193681384     
  0.957052739056940        6.58416374947962        4.16660804009243     
   7.08483806937389        6.25930774814386        1.59812950101931     
   7.46365920102629        3.79640666699293        3.30804537480092     
   5.08720437232365        5.53908126091057        3.19145605760302     
   2.70063065685291        1.56860483369769        6.03764076425953     
   3.19855283893078        7.75009853077231       0.363167229219748     
  0.546562390922679        1.72086705557855        8.17305100526321     
   7.35614490779125        1.88454525376681        5.91028804961952     
   6.40498167641815      -0.205327269878763        7.34385847916043     
   4.84079383952338        2.03054713789064        7.35118420144008     
   3.26605912412034        6.04349742610042        5.84401679227631     
   2.39864098666135        3.91857890752572        7.54349543463093     
  0.724829719826579        6.21868729270672        7.42340429160083     
   6.75715710167995        5.55720263679328        5.85627350428384     
   7.45828392505577        3.80302393984067        7.90382788308973     
   4.75282269237322        5.45076536334079        8.15100963306634     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.062550169809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.802343685992514      -0.582482947452094       0.105111450975627     
   2.47798862313262       0.259364760733767      -0.511567924789497     
 -0.325596090938278       0.868541181008584        2.07057292452165     
 -0.118931231613450       0.865233152716268      -0.615050001481579     
  0.149602475147952       0.348173163513436      -0.505368235589877     
 -0.906035775687107      -0.594390341501819       -1.51250170422972     
   2.17503100738899       -1.08977962451821       -1.38089165920485     
 -0.885524501082268      -0.458895966090994       0.539095307207490     
  -1.14209669429119        1.22780688169188       0.816014265047760     
 -0.384945157199255       0.586725458531350      -7.756570898554338E-002
  -1.67719024780176       -1.79792487127035      -7.028595541153095E-002
   1.90389581194374      -1.916012817635645E-003  0.196437792834352     
  0.598328743916488      -0.273865380554349       0.655646791545612     
 -7.752671789660939E-002 -0.779207581883378      -0.467597489592208     
 -0.208038085704623      -0.546015349720967        1.24478059438821     
  -1.03570472006932        2.54442907271922       4.395078026679708E-002
  0.371429056543394      -0.530423487387634       -1.79443218158356     
 -0.582031618250304      -0.540948805454193        1.45716931061398     
  0.602852370109441      -3.951447612477697E-002 -0.110068760723151     
  0.258096400087228       0.473410507361326       0.554011466818808     
 -0.511380061159681      -0.466892612698999       0.813868005815430     
  -1.09066951465341      -0.754238001834877       0.716948625369136     
  8.808782703982164E-002  0.980721714044805       -1.90268511296279     
  0.900507851428364      -0.357957447309648       0.477751044547947     
  -1.12843110991370       0.589645609666450       0.117516115154906     
  0.860988948999539      -0.584443076616017      -0.893903905798419     
  2.486775587589752E-002 -0.108265074608252       0.177667826861990     
 -0.876032759208217       0.116106507270096        1.29867750145417     
 -0.473376958513505       -1.11095499435507       -1.57564362105103     
  -1.70757086626051       0.573645219981012       -1.66053460995536     
  0.554328728926113      -0.503339212613685       9.856168101838517E-002
 -0.284988795331540      -8.934136704935261E-002  1.430236364167940E-002
   1.33611511326481      -0.120736141110175        1.15500531967839     
  0.688461716556294        1.20159687148296       0.295987119516003     
   1.11194026181746        1.67476069447028       -1.31249548654117     
 -1.199607952316068E-002  0.657695841424577       0.110594370694378     
   1.68498500579606        1.30257539871499       0.373790268971021     
 -0.541928966739449      -0.111888372276243      -9.108376753453107E-002
  -1.16621027953169       -2.54840321580482       0.961389066548386     
  0.154278340861507      -0.272918676887755       0.193949346812388     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.9794839412860       -43.1761893225230       -30.3592062863253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.79297520744845       -3.32958143952140      -0.538171144070139     
**************************************************
     Configuration num.    815
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.629479326232899E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20334971541760      -0.487998866728404       0.114325093770910     
  5.002607130143708E-002   7.98835494743351       7.005210988933767E-002
 -4.307604983517482E-002 -4.691723744369971E-002   8.29125665392447     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.21519351348677       6.346384167438875E-003   1.79033986873357     
   4.93723481516831        7.53631965648526        1.70496358912949     
  0.987203733716798        3.81449875062489        1.26441665325939     
  0.477189776408942       0.102521157237046        5.92350099713555     
   4.93934202215690        3.63051468558295        1.75200062323015     
   4.95427875906223       0.281233184121338        5.85658648110043     
  0.410129567752891        4.49478438106282        5.72362204351609     
   4.73466041158316        4.11579067227614        5.72971190064763     
   3.06390668932802        1.94012192415553        3.72594542524082     
   7.04661706151799        1.79094894060824        3.62639035755896     
   2.97166210032687        6.01094907681778        3.88991136085452     
   6.87436959197180        5.79983718339424        3.62286430363644     
   2.75809414053711        1.99408501491847        7.88461951872179     
   6.82826016656151        1.77569759162507        7.80562549138559     
   2.86354389476311        5.89109485431567        7.80985891976449     
   6.91029687208734        5.59219259788722        7.99677829886509     
   2.90110393910558        2.46243755839783        1.70202118037634     
   3.23393206101010      -1.349533098857240E-002   3.17465186998723     
  0.630670203772041        1.80296578854201        3.21606558754783     
   6.28254082201323        1.65001891047491        1.32075675849323     
   6.57375699011109      -0.129861156737739        3.82917855647317     
   5.26628503796405        2.54700018384391        3.84020277863626     
   2.41491343952518        5.42583052100654        2.24831080624234     
   2.62072286362370        4.09654841610437        4.36653708126916     
  0.943480478147838        6.56270648106581        4.21720219477014     
   7.05348888963442        6.28231181052655        1.55988500066836     
   7.46235539429679        3.78512279823315        3.38019971905443     
   5.05211706733253        5.49124796192501        3.22088712387367     
   2.76227586203524        1.53953008022035        6.00742741511008     
   3.18221942450524        7.66339321074902       0.341475466995412     
  0.594515298277335        1.73048541412371        8.23081959842884     
   7.36306641709520        1.81424906364689        5.90819725947123     
   6.47883407826057      -0.181446034260785        7.39589921380880     
   4.88050585589992        2.08764644806208        7.36736381959842     
   3.28868489976047        6.07811017961555        5.87252961953620     
   2.38938328131701        3.90295748985507        7.55350506909173     
  0.720441737320464        6.20212461988240        7.47939879932872     
   6.74290298037955        5.55949765393235        5.88387017845769     
   7.45346974958330        3.84041485988906        7.87744375346542     
   4.75316861484149        5.36000816314853        8.14163201719889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.151967097248     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21930246709818      -0.373008813675483       0.108021987758143     
   2.31059882915799       0.346070830956642      -0.330267264320432     
 -0.840753202253520       0.661973093449518        1.86026696420362     
  0.170570336656400        1.14248791144962      -0.528550992045026     
  0.334078905044211       0.363896723171482      -0.783514067287485     
 -0.816277658335036      -0.828010184680102       -1.19525830326636     
   2.01248738743705       -1.11796192118098       -1.51855485140748     
  -1.02278752819254      -0.179955726742266       0.522074240202970     
  -1.22977536860208        1.16089291502197       0.858626550910827     
  0.116571543374508       0.383939838556943      -0.136636385465639     
  -1.47194063012100       -1.55751399619373       0.641862613840669     
   1.79261901250006       5.806354392751675E-003  0.278613392512305     
  0.539345689960736      -0.610061711496295      -0.643782559648884     
  0.399943524548181      -0.608839565849779       0.292652711036120     
 -0.356857044096634       -1.04954890673424       0.202248370908338     
  -1.08937609083990        2.71742430768529      -0.392524161115434     
  0.473546630161552      -0.880102296709485       -1.27422535758027     
 -0.190282198024798      -0.579058349895248        1.06650317742468     
  0.750092053361317      -9.882236140603090E-002 -0.225817831711083     
  0.246082690590401       0.445547605293027       0.357721257310641     
 -0.625129830119962      -0.268430625456260       0.625992098469894     
  -1.67246676917622       -1.07741678024763        1.01447207241858     
  7.839798860959798E-002  0.936103978894659       -2.25059001202730     
  0.937173274724936      -0.312497619955421       0.408904245772664     
 -0.800330561488155       0.394547464683661      -2.255131361758197E-002
  0.851697319585472      -0.855459142818132      -0.357279593015525     
  0.183877873132697       0.207076912858835      -4.222372827572336E-002
 -0.892427677056208       0.454786346504122        1.16154625485905     
 -0.398390012059971      -0.788100107796875      -0.708102193344771     
  -1.09897629430406       0.943820217128595       -1.05076161112916     
  0.411566651972420      -0.486614800560147      -9.770688539167280E-002
 -0.297764504920581       0.256839501850531       0.109721853689804     
  0.540569060616379      -0.432863729517628       0.724460090161302     
  0.397131087647859       0.713192178580138       0.198935819234601     
   1.01901711936561        1.45718295595149       -1.17945776264191     
 -2.993422371247312E-002   1.26704452460429       0.102513042928654     
   1.69561098468651        1.33120344769634       0.401561458774999     
 -0.337525489754761      -9.759770434787124E-002  7.734647688107475E-002
  -1.17309160083490       -3.03641422250119        1.28386746831555     
  0.305120605456168       4.583588831243958E-002  0.447207692211743     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.4402095698600       -35.8652386023856       -36.7381830400131     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.8010603950242       -4.31545719682533        1.32970227633491     
**************************************************
     Configuration num.    816
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.629479326232899E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20664550429859      -0.489112382604410       0.117201789784030     
  4.980292790843625E-002   7.96758570239843       8.790963522078711E-002
 -4.316966026017736E-002 -4.701919531945339E-002   8.30927474198375     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.23585260405164       5.391851060477188E-004   1.78313826505217     
   4.94319083756039        7.50939639229460        1.71777904364319     
   1.00052153744276        3.83045733359560        1.27693201574451     
  0.461526754924807       7.564998429958758E-002   5.93306963705342     
   4.94306596637588        3.61311324361137        1.76002069470351     
   4.95489509969479       0.277214719195639        5.87712777126173     
  0.432054382535052        4.48207351166762        5.75150872656748     
   4.74703479418436        4.10448315649117        5.77892990955144     
   3.07140160277778        1.94544387536859        3.74972201704577     
   7.02308852296536        1.78836817814376        3.64168051102347     
   2.94371497371728        5.97289173742460        3.91224313110355     
   6.86760935111184        5.76717857545090        3.64440401856640     
   2.76195846192721        1.98893529590678        7.94806043223417     
   6.81696225033231        1.76269910507308        7.79438822594111     
   2.87068607119583        5.85224133908139        7.88573364634121     
   6.91347130601480        5.59479674306105        8.03638346123411     
   2.89129104946420        2.48261591897759        1.65356229460829     
   3.19468457948633      -4.516157395123541E-002   3.19652938232190     
  0.607148629140782        1.80196845888462        3.21860482216752     
   6.28630870810689        1.64959255242362        1.32670481383042     
   6.55082807277627      -0.169477103705719        3.86897570198664     
   5.27875260327024        2.57843769132600        3.82838132463138     
   2.35848668019598        5.43653976444901        2.26187889316913     
   2.60367728764728        4.11032089914943        4.41805001641467     
  0.913074729653762        6.54737253522639        4.26733303912015     
   7.03568798542067        6.30348267989923        1.52466118762946     
   7.45704601947681        3.77582547364103        3.45107531019617     
   4.99670097969346        5.45052502193089        3.26471900868876     
   2.81403401030583        1.50078898775795        5.96961107545206     
   3.14583656118333        7.59592201719125       0.311666853780465     
  0.646402787039173        1.73129841755551        8.29294213828300     
   7.36226225561350        1.74815680522215        5.90476958008931     
   6.55921233306306      -0.155883320639252        7.45344746837088     
   4.92328024609532        2.15692791609267        7.38425927379560     
   3.33298681725037        6.13342354149505        5.88623307717762     
   2.38246648108123        3.90882468594685        7.57281111184431     
  0.739524329795000        6.20878710083952        7.54157056391630     
   6.71650498609255        5.56542330954365        5.90606502629208     
   7.43200527860583        3.83455233066530        7.87166234809393     
   4.75828662029100        5.27113217508198        8.13472337866268     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.383043185037     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.55589256380019      -0.255015430658833       0.101671865077627     
   1.89630980151400       0.369874461616695      -0.111262621077919     
  -1.40059570262413       0.460093894921163        1.59288307779995     
  0.471572473867877        1.30744304918155      -0.477726893774639     
  0.493967227041265       0.503145693601899      -0.974199076429186     
 -0.789303370547976       -1.12615749409573       -1.08525980338038     
   1.67954598518931       -1.02504837048829       -1.34242687035133     
  -1.03950685573981       0.187365568784172       0.409002708795081     
  -1.30540762331031       0.901896172828018       0.816961944574483     
  0.580344821416391       0.122349561409312      -0.167841128648446     
  -1.09536038172880       -1.08727190667537       0.960538503839904     
   1.44552285465522       3.306065681313748E-002  0.411026358158411     
  0.408856636162623      -0.717114702631984       -1.55100112019150     
  0.917380501419727      -0.268273475101778       0.888371025524250     
 -0.578517044871016       -1.49114989589177      -0.850159156370223     
  -1.11926389032651        2.66844314155378      -0.802255156737603     
  0.694422206265725       -1.12575807465413      -0.481413003664178     
  0.191654753291739      -0.308064837130058       0.643903386257550     
  0.737030736658437      -8.280849578947876E-002 -0.254691438351870     
  0.176866070653009       0.344193152103617       0.196840018103649     
 -0.671092068225162       2.376610484025379E-002  0.332756637940469     
  -1.98393789762554       -1.36189007803089        1.16242084369356     
  0.153799979060613       0.870020374514180       -2.10833642227083     
  0.822404172426593      -0.349563547540023       0.230607303423996     
 -0.485554121037964       8.221172998199726E-002 -0.185930577782282     
  0.744744885367841       -1.02164520531113       0.328465989393511     
  0.302948804695531       0.368547725728832      -0.206568444971477     
 -0.633919135395344       0.684498504380568       0.883892950555393     
 -0.308519032210885      -0.434084427865589      -0.197536440181664     
 -0.202133926828470        1.49994385259718      -0.290734208589001     
  0.190689519495730      -0.435106050990215      -0.374586821857191     
 -0.299703452030535       0.613113501021518       0.208084890111873     
 -0.239260151912133      -0.274080548249730       0.361992941414009     
  0.177436582282665       9.860597596111473E-002  0.187523453577374     
  0.812233191664433        1.04164528672015      -0.928943138373049     
 -1.881479503597099E-002   1.43189062052105       1.703046504780134E-002
   1.47583382564559       0.969366626586626       0.343097162674947     
 -3.996797486016478E-002 -0.101110044728932       0.334783980559260     
 -0.901534553123831       -3.54827502380496        1.26405963516315     
  0.281947970617449       0.432441130389952       0.718561194684169     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.9099783695966       -28.7985808920139       -43.6206108121932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.4820606753016       -5.21412994075074        1.30950959568980     
**************************************************
     Configuration num.    817
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.686155216861632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12142443825048       5.825496704829437E-002  0.180720559719258     
  5.032627472439592E-002   8.22071224793205       0.295923017575193     
 -4.111622907490566E-002 -4.478265508783340E-002   7.91403132857099     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.741164056247053        7.08543210821789        1.97894724290917     
   4.71184623065443        7.30026496879153        2.20899159820840     
  0.708700020408902        3.06263655568210        1.72891559444746     
  0.816686196831687        6.99478368876384        5.73538408006555     
   4.89328764392700        3.23678231412356        1.96008116112477     
   4.74556107363663        7.25140566121735        6.29970992978882     
  0.995131121187456        2.63105961930818        5.53518157339022     
   5.05083068279655        3.26681753491251        5.73108519714857     
   2.73559406840723       0.803887216384345        3.65025959082039     
   6.80052373862231       0.916032063663875        3.89628868213250     
   2.83092228979141        5.02520062906754        3.92593475201930     
   6.96550298433553        5.13277979950958        3.95230075279905     
   2.40232048614046       0.989597182231927        7.69347113609020     
   7.01874693622625        1.22739483902221        7.76832571475292     
   2.72611425320658        5.11313970224251        7.79693482113525     
   6.87310917902194        5.23994727540054        7.95094394602295     
   3.27509907979636        1.26622436368800        1.56811818606502     
   2.59346738229536        6.88866489280438        3.67082617869376     
  0.886472542478569        1.07920020212068        3.20485688748569     
   6.64547453702192        1.38236781400485        1.65602497741900     
   7.12627576241924        7.16090461182097        3.96022798044026     
   4.63754413609426       0.496449695150821        4.10118114133498     
   2.44988496997068        5.09253666993906        1.75598832502004     
   3.23364067906213        3.19261084792069        3.75587308889317     
   1.02182142335898        4.60214318393731        4.13552779909742     
   7.15633046481035        4.67227198305138        1.75545743561004     
   6.93189511779205        3.03101821310225        3.94421436267372     
   4.67305185631581        5.28265478324602        3.37169536253856     
   2.35051265003024       0.486109807149000        5.62718486458176     
   3.23301628639055        7.11240209964920        8.11946516080552     
  0.759497253511764       0.974992099413797       0.381861822441460     
   7.57557669361387       0.959707247296331        5.87102141972280     
   6.55785330202544        7.01434968194758       0.446651236034449     
   5.25254312885403        1.35164256852216        6.80808167266127     
   3.03460720509379        5.44996647840438        6.08263009538981     
   2.03081319230648        3.03165614432377        7.56225537186628     
  0.817690690971314        5.88258044844993        7.64355256077803     
   6.56748598460062        5.45434308199953        5.96466032551719     
   7.31368222026865        3.34000783822212        7.21158926012639     
   4.69536168672391        4.60596781582807        7.90307810116358     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.138703684148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.199047323869284      -0.174798010410524      -0.650280418550299     
  0.423987473207527       3.289016662761050E-002 -0.537522056299059     
  0.703058782847083      -0.357094537577018       0.205728336804192     
 -0.638827719069059      -0.363661562177920      -0.746998133368692     
 -9.859056834160865E-002 -0.193044701514612      -0.386965717673134     
  0.601497328628116       0.121851574913169      -0.101636889377185     
  -1.38123923725640        1.38102800785011      -0.602864502410306     
  0.718511979728239       0.422828658610074       0.805305675926967     
  0.813689259987873       0.478841633919579      -0.419464953814341     
  0.364303049087788       0.853867413407805      -0.366609062182931     
  0.326256069639292       0.251983673509309       -1.33239959018828     
 -0.148458281470326      -0.317524728759433       0.340765107475267     
   3.89222191709218      -0.553258986625513      -0.279341779524159     
 -0.869614708898702      -0.192567957191541       -1.84596509680803     
 -0.364132050747245      -0.173096536361074        2.17862623782086     
  0.327731218385675       -2.06148723300930       -2.89566443739233     
 -6.576391341125150E-002 -0.456886739317477       0.734028695158469     
 -0.832531510633319        1.51128851669484      -8.142663160528290E-003
  0.412831713520007      -0.254417300768605       0.528166710771872     
  -1.21836138154464       0.273189742901133        1.02458964569830     
  0.540188148512851      -0.563680850932671       -1.02597513754772     
  0.215689162502882       0.270859683876532       -1.06912070672954     
 -0.602051574666799      -0.800399428565447       0.288092087008101     
  8.101638545403216E-002  -1.46583814571588        1.09009263668715     
 -0.855350361988321       0.762788062103858      -5.037861146205810E-002
 -0.385108037783254       0.670510356148062        1.92392637917528     
  -1.36139490113665       0.330859060755614       0.437688153122146     
   1.18960774648176      -0.151578317203336       0.627469305826725     
  0.277105082299908       0.938497565118713       0.708839340571489     
  0.152078786452637       0.440204256686302       0.509170503350843     
  -1.84041619143486       -1.19506844146740       1.605631873602666E-002
  0.264859576524319       -1.22536058562446       0.222895326357732     
 -0.834141861957407        1.41430050896575       0.515423635407029     
 -0.856083092846664      -0.417898334995576        1.31252441500221     
  0.366481583979467      -9.292526096495235E-002  -3.37476149889309     
   1.38232450713101        1.24569942901755       2.560632091502688E-002
 -0.225359202184391      -0.659230058324754       0.788202964808335     
 -0.437786177155213       0.433773052770519      -0.162656498775295     
 -0.396175262977510       5.882622180874020E-002   1.04852905887973     
  0.146144846243883      -0.239292998313501       0.464739718269277     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.7766792233659       -33.1902893712328       -3.95574994273928     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.67964073941316       -28.9360837659228       -18.2977211067050     
**************************************************
     Configuration num.    818
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.686155216861632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12842356308747       7.390010281821649E-002  0.158576831474135     
  5.027280648467582E-002   8.21258371640779       0.296348731614945     
 -4.104727881215775E-002 -4.470755637609975E-002   7.90075981628025     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.738960041943155        7.07235371627338        1.98437848892161     
   4.69911066562341        7.28385753955707        2.19887747783463     
  0.732992990270291        3.05889920444320        1.72441486621893     
  0.802832410838157        6.98344170006577        5.72261895708554     
   4.89625251170134        3.25391948409371        1.92424215627856     
   4.75305617161938        7.25648444139072        6.27500524813985     
  0.999468562089054        2.61829784010016        5.51301527761657     
   5.06373654456262        3.26770064329224        5.73103085896689     
   2.74266466810264       0.794352339446630        3.62165728054738     
   6.81724974339812       0.944968771804059        3.88235452646598     
   2.83952616989705        5.01760021332347        3.90870277080530     
   6.99664840901177        5.14123099413511        3.89862656222172     
   2.40153480707877        1.00999310185549        7.70695312425123     
   7.01191194316098        1.23332783340062        7.73409903355214     
   2.71328333662170        5.07675600791891        7.80700050029462     
   6.88723553525439        5.24122696975405        7.90530082268688     
   3.34312557724900        1.19686116723848        1.49702427128035     
   2.57004489780722        6.90118713030831        3.68590538071778     
  0.878409008236099        1.09210162050678        3.23151604565911     
   6.68496921280438        1.38700303761806        1.66876963202195     
   7.10615413561227        7.15664904574248        3.99011783695123     
   4.65144109784670       0.566247972709079        4.08069234185206     
   2.49937724778249        5.09446824804335        1.78499380141035     
   3.19075734044775        3.17972826613693        3.76731847031351     
   1.00768196541758        4.62132979967800        4.08214081064188     
   7.16422305554303        4.71601627790165        1.76929282680546     
   6.95283233644038        3.06603723544926        3.94475242199858     
   4.66745655735547        5.28335222556972        3.38733463528998     
   2.33698277766053       0.535976863426501        5.56905873401815     
   3.25726753351583        7.14416996798337        8.11702739383009     
  0.813625183942204       0.993738348485237       0.451180652458476     
   7.56809978169736       0.974249846798598        5.86790817599569     
   6.52186061366772        7.04713489457342       0.458442724160760     
   5.37070824194685        1.27305585403190        6.71186658156550     
   3.03442210424369        5.44057337855656        6.04037989565479     
   2.01417299136645        3.04800124228798        7.49788071441952     
  0.818508742364978        5.88866497426534        7.65537685501234     
   6.53839717503165        5.44763120860818        5.98932278332892     
   7.29997479402445        3.32968658969586        7.16757771556935     
   4.71163231848707        4.60507044475300        7.87783409984576     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.021795062756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.163239251453070      -0.224509069717447      -0.560809474180427     
  0.582171071460367       1.373562001369047E-002 -0.675223701968265     
  0.311812071719816      -3.935031343665118E-002  0.505974519698609     
 -0.225300981545655      -0.304525461434093      -0.680883996669840     
 -5.394566265452094E-002 -0.192773724758885       0.122739890373095     
  0.377199498177061      -0.116193155015753      -8.183493151980648E-002
  -1.37682182629264        1.59850403867012       -1.06732724089433     
  0.605341511159995       0.490097180284081       0.509723115293917     
  0.824075910264917       0.678270665642515      -0.130466815712747     
  0.249951505607373       0.732392558868010      -0.410373097585146     
 -3.766173379883385E-002  0.384960239982103      -0.988375740827568     
 -0.332512560876930      -0.452175263907645       0.743611776995524     
   4.15144288305524      -0.922054908759226       -1.07917630955062     
 -0.114708493045872      -0.381899360073340       -1.29195945363696     
  7.189704471568500E-002  0.361374434286000       0.767135393561661     
  7.782398074447454E-002  -1.41905584455906       -2.02641002455391     
 -0.195571923775702       0.244808399774601        1.21787837061634     
 -0.669079242309143        1.38089822339358      -0.128678271100483     
  0.500531493150080      -0.278900795495502       0.276767603302864     
  -1.26238093812704       0.418204169521277       0.732378611310192     
  0.626047809313093      -0.344463286632761       -1.07634660762716     
  7.704835597008503E-002  9.636399560114439E-002  -1.10764372648771     
 -0.668941876156788      -0.864743220254987       8.688434193075653E-002
  0.303484084311504       -1.44647906747320       0.681166104717125     
 -0.781107903544786       0.738325329191310       8.207457249834646E-002
 -0.258800691729844       0.492758012608625        1.38379342351521     
  -1.38496048162463       0.204483591631373       0.359164712896115     
   1.30135104781437      -0.379838707604955       0.584240272799405     
  0.278191508115644       0.569803693901114        1.18376302878534     
 -6.483976260927146E-003  0.474773240752946       0.235291890892853     
  -2.61723828897079       -1.25355784718136      -7.218812311591837E-002
  0.903338167636589       -1.34519791164855      -8.909986366807651E-002
 -0.448063462709694       0.645210616166872       0.232075420211058     
  -1.79355379599589       0.202245160902448        1.45068581336421     
  0.146650645729298      -0.230134693404016       -2.30366694943233     
   1.51942856770712       0.863780104831361       0.608239564544746     
 -0.507892030635311      -0.593263418027927       0.735879730986347     
 -0.216559616064002       0.506570658077500      -0.640260073032141     
 -0.363191519159413       0.169872370934177        1.28649266720290     
  0.245857827993312      -0.469645211234916       0.618449013716687     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.76319890590546       -32.4355352124994       -4.74329826596311     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.46095886531696       -26.9196205074742       -17.4594964243367     
**************************************************
     Configuration num.    819
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.686155216861632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13286219425988       8.734152869387436E-002  0.133512155782649     
  5.021377388812411E-002   8.20290499645935       0.295957794999273     
 -4.099058669491234E-002 -4.464580889608211E-002   7.88984774574046     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.736500512899597        7.05552954895083        1.98814890409595     
   4.68730502588149        7.26488765319596        2.18587962085284     
  0.757544179662248        3.05364289766283        1.72140297467456     
  0.786874903072609        6.96921759169124        5.71051247125976     
   4.89597241559112        3.26895073673403        1.88808878661965     
   4.75915601739440        7.25828700958977        6.24958883340407     
  0.999341002311805        2.60673103141860        5.49153224028338     
   5.07708183494639        3.26769097041495        5.73009786336196     
   2.75084681870946       0.786445595033879        3.59300951397403     
   6.83523941407839       0.973840016378420        3.86575648834637     
   2.84547425366396        5.01066330856027        3.88648939037862     
   7.02276316275219        5.14395125612543        3.84642961047647     
   2.41746963446991        1.02780994048631        7.71518349045931     
   7.00226472264920        1.23483219646705        7.69306865020111     
   2.70340959645820        5.04346497655212        7.82196280625661     
   6.89933775259200        5.23317400475914        7.84876453717620     
   3.41240543410265        1.12896567469099        1.43932885653790     
   2.53814403848543        6.92962652858054        3.70093641316769     
  0.879759598023694        1.09907453445330        3.26619889302138     
   6.70276332377898        1.39550886271350        1.69260275653380     
   7.09057742642543        7.14791200432735        4.00885157579460     
   4.66283046310217       0.634520349940325        4.04305033348577     
   2.53519825367506        5.08477857745273        1.81166580395025     
   3.15280610907483        3.13629169086857        3.78577448737267     
  0.977353196211091        4.65108835607190        4.02763237127944     
   7.16189202200432        4.76616672217348        1.80156857797765     
   6.95434317878673        3.09850888711939        3.94593017776563     
   4.68415534774088        5.27901761397992        3.41038752607093     
   2.32452413950923       0.597586345438424        5.53154979630112     
   3.28013626494748        7.17979531567811        8.12179994820938     
  0.828849710223156       0.990838286828745       0.518927490738822     
   7.56901201730872       0.968261742768694        5.86068705828008     
   6.48612736902263        7.08971003403663       0.475288686653866     
   5.46616676191194        1.19484690847924        6.63522054384301     
   3.03403158348617        5.42324877885916        5.96330085773354     
   2.01706512480550        3.06685285246661        7.44280530936682     
  0.818142865557470        5.88643991704430        7.68216028197408     
   6.51077517322035        5.45167873297223        6.00041276564296     
   7.28078739310125        3.32261558343570        7.14388082989489     
   4.72504381707964        4.58907094605256        7.86325422729979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.940680023821     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.279988861904211       3.075223210103537E-002 -0.690457979640336     
   1.07852480047627       0.270707224211508      -0.995361273755313     
 -0.360179073284614      -7.139178712713649E-002  0.456059497489493     
 -0.108782893655512       1.540904800289760E-002 -0.381401150839359     
  0.393249476545627      -0.482069055679539       0.304060676388663     
  0.376836740408309      -0.117106516377185       3.385900878308416E-002
  -1.50142917805536        1.51600543808342       -1.05792160188138     
  0.728696635228096       0.339537655741890       0.442636908785451     
  0.873561459268633       0.982152787755172       0.187709265239803     
  7.140158818977115E-002  0.587209745024705      -0.524321547043630     
 -0.465686433412717       0.487736354358647      -0.825703493227498     
 -0.610867589821458      -0.449383048680141        1.04203024542501     
   3.78210383751110       -1.22210117590704       -1.56851598655620     
  0.536477022064685      -0.616895068836332      -0.215496673125726     
  0.467323547696982       0.788827436505353      -0.661189325005988     
 -7.389054948610713E-002 -0.852855195186102      -0.621564840379066     
 -0.374939217843756        1.04253969307159        1.66810027551376     
 -0.314990104363715       0.181310076768297      -0.167349963850988     
  0.459656016721695      -0.163142273979326      -4.797346240089742E-003
  -1.30222564361617       0.603583919576069       0.297101226878036     
  0.722014646417682      -0.286892086565331       -1.11216502210181     
 -5.064090516678399E-002 -0.144960426097969      -0.953657830085879     
 -0.457636940755948      -0.921194483412207        1.13081014991417     
  0.217112053183150      -0.102604651639085       0.489134965182220     
  0.291831019285496       0.787563519892898       0.126731993810758     
 -7.303908146980027E-002  0.246382040091862       0.561175268891411     
  -1.31035411895581       0.215997761775284       0.392811096855405     
  0.455008372697691      -0.733141242569485       0.822290589066706     
  0.355723918388120       0.104206451275725        1.45820748948624     
 -0.120812702935981       0.379008705934231      -0.198566550232925     
  -2.54064941840071       -1.15530139891448      -0.294836310769474     
   1.61132069830424       -1.33951930136458      -0.453687126273511     
 -0.142366699478595       6.963000924466743E-002 -7.764222345316779E-002
  -2.79425144136358       0.889267191004468        1.31460037152690     
 -0.102427012541975      -0.483150892279825       -2.18703401422136     
   1.41017169602612       0.241979501060558        1.00362848450548     
  4.352871524859822E-003 -0.597430345401598       0.494311685733286     
 -9.786570733852240E-002  0.531382493766380       -1.13060991050388     
 -0.299533584025624       9.211722421700873E-002   1.28087036178671     
 -0.426248728807825      -0.642252851617397       0.620594328892623     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.82280314559670       -32.4845821450782       -12.1552172421060     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.72117362449683       -25.0242395726314       -14.6562999016811     
**************************************************
     Configuration num.    820
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  8.686155216861632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13497355576267       9.447436635075750E-002  0.121123262930373     
  5.018574926146959E-002   8.19778399359054       0.295128919720777     
 -4.096102432199485E-002 -4.461361038031567E-002   7.88415759490012     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.735727311438144        7.04761813503433        1.98902673742121     
   4.68298036147646        7.25516613557783        2.17832146097672     
  0.769426931861049        3.05098926358107        1.71979278141660     
  0.778543561436613        6.96152152136979        5.70347696678344     
   4.89517537870363        3.27583192656140        1.87008772909740     
   4.76248034898058        7.25877020334953        6.23621656933560     
  0.998405909990216        2.60138181886301        5.47914114532754     
   5.08481702911202        3.26788409929021        5.72921156732608     
   2.75521150106594       0.784333450788391        3.57913551119755     
   6.84424158810413       0.988834965239840        3.85639405897768     
   2.84774127868478        5.00837526782200        3.87468652094003     
   7.03552588237650        5.14424139374952        3.82212892534109     
   2.43117328982425        1.03567220868503        7.71557698145769     
   6.99691135223838        1.23609012520333        7.67130942629573     
   2.69998116533004        5.02988531555939        7.82840413264027     
   6.90425160177443        5.22801098929164        7.81890936637806     
   3.44751360846355        1.10040832355149        1.41950733350662     
   2.52111884335985        6.94772141622517        3.70640417913891     
  0.883398530511942        1.10035221466912        3.28284727729251     
   6.70540406424580        1.40281682805942        1.70771538855006     
   7.08759159546061        7.14026277443036        4.01342762317780     
   4.66867968537162       0.668651711326039        4.01856366310762     
   2.54899373956334        5.07377126047513        1.82362608849622     
   3.13635064239362        3.10884816117209        3.79748337558667     
  0.957923552463076        4.66988190874071        3.99913378847506     
   7.15719563116189        4.79206214101752        1.81948670012712     
   6.94890695314802        3.11599153741294        3.94814281903019     
   4.69761945268627        5.27491752310430        3.42668352512030     
   2.31867311769975       0.630985863417046        5.52202657785476     
   3.29029763016192        7.19581261907652        8.12327302866174     
  0.822192550247371       0.983037076165707       0.552101781294573     
   7.57488337357691       0.958343028986019        5.85626375645612     
   6.46873146998265        7.11194688193063       0.482952927379979     
   5.50169564456244        1.15968675053854        6.60368347231115     
   3.03281339680373        5.41248546659796        5.91748908524803     
   2.02668133497008        3.07616193206647        7.42127180990698     
  0.818519839023985        5.88090727245934        7.69815890160404     
   6.49749653353463        5.45818036368566        5.99892020749361     
   7.26846546586072        3.32012705681460        7.14033857768359     
   4.73114997307240        4.57522634351687        7.86069282926109     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.920736198037     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.368157188077828       0.146811152888676      -0.732880335733014     
   1.25301516959564       0.264776531364622      -0.948510531632354     
 -0.532073927196177      -0.132668860390145       0.463954529596989     
  7.478933374038532E-002  8.258539618128725E-002 -0.259741254569171     
  0.456261107342306      -0.616174179608681       0.568979023154596     
  0.240672466554566      -0.179973581543919      -2.002413967240120E-002
  -1.45012763560503        1.57451000518331       -1.09168461202224     
  0.556416793348957       0.328921889367658       0.270534678300259     
  0.906460222858575        1.12425425305670       0.339754055303211     
 -3.220794905224895E-002  0.500066635341473      -0.616033009397567     
 -0.529501832432611       0.418091442716493      -0.597366055711359     
 -0.791997222060509      -0.453153797179847        1.22994490032159     
   3.63352034852042       -1.38228285818649       -1.69971746569171     
  0.788371132766928      -0.740175009903140       0.415212469285265     
  0.536942444899737       0.964369140895529       -1.17089450878253     
 -8.986837076968160E-002 -0.589001792847065       0.101782674250412     
 -0.460499145736262        1.46081023893279        1.68928391638476     
 -0.159981422064869      -5.259122854718389E-002 -0.241159021021642     
  0.382898072779901      -9.320533891281171E-002 -0.100762105145197     
  -1.33327598350963       0.676157340014690       0.130687915051379     
  0.730007878666041      -0.368643495893534       -1.13560054305526     
 -7.738578904548653E-002 -0.293040393886098      -0.818463517070730     
 -0.340677598492155      -0.887003049200708        1.20459888931953     
  0.188416948329352       0.257246529356068       0.341722856633178     
  0.503841418414212       0.719291219466375       0.219072026129247     
 -2.017559947663076E-002  0.159670259915485       0.208015688427780     
  -1.22067031857030       0.337684029883090       0.420045102291621     
  0.249535298168766      -0.827057470799061       0.788097626714155     
  0.424454986457931      -0.129077979292088        1.60091989221224     
 -0.255902228984513       0.484176999769230      -0.410924116780484     
  -2.43676758349974       -1.05546036133051      -0.516049895190788     
   1.87485995644534       -1.27503833137010      -0.686504191098223     
  2.928989973017736E-003 -0.143832079735694      -0.260789458536077     
  -3.10136200716062        1.19778431503135        1.23568130509465     
 -0.134700603946064      -0.529566432236312       -1.74633498702214     
   1.35031284521073      -0.227615358068864        1.16032786172000     
  0.160772057947212      -0.599094652377573       0.314683949272938     
 -2.244119666002130E-002  0.460042868055262       -1.39913189329491     
 -0.277712053634476      -3.064838540888653E-002   1.22298360945053     
 -0.666108134716671      -0.556472524130679       0.518859436338684     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.706387651222632       -34.7679622909366       -9.41595934447405     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.25182611680602       -22.9232165879024       -13.6199046651394     
**************************************************
     Configuration num.    821
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.024205085115103E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13857510433830       0.109065531183132       9.692497619473657E-002
  5.010851851544369E-002   8.18611318747232       0.295829686474209     
 -4.090599599092255E-002 -4.455367505013175E-002   7.87356576910547     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.734546402251237        7.03121882047744        1.99161891761153     
   4.67663774505933        7.23493103062579        2.16358017136459     
  0.792938619852890        3.04524326174519        1.71897097143462     
  0.760449922243813        6.94347332881773        5.69176011910873     
   4.89343453479830        3.28861647354044        1.83710298181457     
   4.77001020401135        7.25741195231863        6.21325395914571     
  0.993876233067168        2.59241794815058        5.45241945308674     
   5.09940590361866        3.26824628774490        5.72866750036385     
   2.76610947093432       0.785519499589273        3.55388028845700     
   6.86059632789675        1.01860645866183        3.83487796235375     
   2.85040000479444        5.00477920344176        3.85037901697788     
   7.05765385662077        5.14145844220591        3.78172685515405     
   2.47115764439816        1.05001650151796        7.71198102444141     
   6.98754850142071        1.23654596949145        7.63504553151507     
   2.69648056446839        5.01010912791827        7.84024783304332     
   6.91282264520520        5.21566224185714        7.76236475253190     
   3.51365299013710        1.06130419475997        1.40152987332624     
   2.48666373194917        6.98652201572867        3.71640750594411     
  0.891815042620051        1.10517385870088        3.31024831175935     
   6.69529387608301        1.42932197230186        1.73846108010885     
   7.09174820926948        7.11779163293250        4.01448267092225     
   4.68052088558218       0.734839558564789        3.95839107881677     
   2.57591822757641        5.04245446487905        1.85088160619380     
   3.10618346445347        3.05100141051725        3.82571176196142     
  0.919888627836150        4.71395366479771        3.94907287850238     
   7.14584898130400        4.84337914515864        1.85468937219909     
   6.92563681288519        3.15153295420682        3.95865849818512     
   4.73439546709647        5.25812112427517        3.46809368424617     
   2.31337142557203       0.692016220009761        5.52160424219250     
   3.30197428139747        7.22693533906793        8.12370833050147     
  0.784949408087733       0.956114365187611       0.613325814779664     
   7.60424787334898       0.928266153054370        5.84058911366626     
   6.44156007253828        7.14573807594706       0.492690253148557     
   5.54092761769579        1.10160930792044        6.55389981237951     
   3.03018619750102        5.38584767388166        5.82572544338015     
   2.05383396998548        3.09193073502807        7.39329278812457     
  0.821025497348069        5.86023352575741        7.73233736738742     
   6.46848847866399        5.47486936751777        5.98048007271623     
   7.23363923692316        3.31417215211420        7.14989244273130     
   4.73499305389518        4.54261796430996        7.86717784772502     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.908488669033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.584947883928019       0.248320140370959      -0.611229882317640     
   1.58726342973083       0.226246119355993      -0.691558968616567     
 -0.881681798815185      -0.223918170989553       0.465354316138302     
  0.362452764123305       0.226185439510744      -0.166899740160832     
  0.617296262841246       -1.04189234554927        1.24219267580949     
  2.501043454571967E-002 -0.264334998800460      -0.229005554360776     
  -1.31456988045276        1.64920146872836      -0.947334761139292     
  0.223860619852829       0.333573052250170      -0.167734075482132     
  0.963009175249055        1.45847700216779       0.625275534008665     
 -0.230678420926003       0.303731846789729      -0.763621593692727     
 -0.447347720320038       0.228715969156605      -7.835814375773230E-002
  -1.24109014046901      -0.364319053195205        1.67158979028086     
   2.34139451542093       -1.49314127985923       -1.62570833595935     
   1.13706283471354      -0.968330953629566        1.25215151189233     
  0.590461037277794        1.19597889797201       -1.72089570488483     
 -0.179253017483568      -0.194854575390290        1.17490352874205     
 -0.577528196122008        2.07727677100528        1.72184712037303     
  0.159266324493080      -0.472156050422476      -0.385096017773596     
  0.184677535896653       5.218617869854839E-002 -0.239862017647097     
  -1.28736608372282       0.733806791153198      -0.211341086773213     
  0.725389799978662      -0.363712922947247       -1.18794313824790     
 -3.715405180766338E-002 -0.647984186225390      -0.463698947889713     
 -0.152005421092286      -0.757098683971961        1.07037208185315     
  7.370954455578234E-002  0.864963896849556       4.562889420730847E-002
  0.923220674005016       0.474079387557482       0.392746226587670     
  0.142481507933854      -7.599629611240624E-002 -0.721540047734524     
 -0.956019304440069       0.438910256786296       0.475352261246370     
 -0.249244430292724      -0.823982497551870       0.613646105068822     
  0.637089130953177      -0.547907478431326        1.67110009010404     
 -0.556268295809002       0.326872101069106      -0.798192347529530     
  -1.21444332791324      -0.661619189790305       -1.23954983628682     
   1.93414963314404       -1.01474076688602      -0.788103420524509     
  0.229746553941181      -0.533756196927586      -0.555019935453832     
  -3.34534589832127        1.63958755209937        1.04596908999201     
 -0.152639133720581      -0.515033819884517      -0.917204014087071     
   1.13980717974116      -0.889927044913924        1.33414450800743     
  0.297216688776695      -0.688559836178732      -2.886581626124295E-002
  0.162413617463196       0.289956765396277       -1.41790136585543     
 -0.111499762823497      -6.625393811040484E-002   1.00855008079941     
 -0.924255771715490      -0.143917067500080       0.123614676286465     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.708659209784760       -38.3788471373210      -0.628423261174550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.37463609466347       -20.9186844805764       -8.70798897073071     
**************************************************
     Configuration num.    822
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.024205085115103E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14068038567242       0.126583218123566       7.296839979443979E-002
  5.002950072526381E-002   8.17338179152855       0.295580245439941     
 -4.084843286788681E-002 -4.449097889466202E-002   7.86248604779466     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.732950810287366        7.01411158896468        1.99096534240484     
   4.67345624078732        7.21620326336592        2.14446843498923     
  0.814902365263535        3.04045621406529        1.71917203857946     
  0.743588358105981        6.92438928289236        5.67792351813736     
   4.89330375713245        3.30388541035108        1.80683332260893     
   4.77769643603218        7.25476292746577        6.18926141961286     
  0.987027270344265        2.58549778856590        5.42223874780312     
   5.11180652582884        3.26969030258750        5.72694490615456     
   2.78064254511938       0.795425056429953        3.53052310414934     
   6.87383876703694        1.05186645246184        3.81038207261202     
   2.84914864444398        5.00327460229580        3.82396678801729     
   7.07451956214349        5.13929484025868        3.74946314864290     
   2.52209863432009        1.06293567466030        7.70359422074945     
   6.98081850267722        1.23547616707115        7.60985534232324     
   2.69519694424235        5.00022564739475        7.84339819062051     
   6.91846003970128        5.20332412031459        7.71075525376354     
   3.57121006333156        1.05528844347251        1.40799534467583     
   2.45446638173665        7.02143433663906        3.72509076749401     
  0.902912164842074        1.11341547330821        3.32909712848123     
   6.67088156284838        1.47063382497817        1.76725871657889     
   7.10403856726947        7.09586431387024        4.00246165704012     
   4.68814047928104       0.792489704271438        3.88710563350551     
   2.59815494688393        4.99627025891944        1.87727962709112     
   3.07729300067906        2.99845715404694        3.85600477844411     
  0.882773637254965        4.76182665071866        3.90997779831634     
   7.13932735682883        4.89869522820818        1.87555005861635     
   6.89342797555889        3.19193080317713        3.97063468602389     
   4.77057346861508        5.22819368655875        3.51729197723789     
   2.31379351149737       0.739348894597397        5.54425492230077     
   3.30457944190738        7.25367281609249        8.11194744839531     
  0.734472636079099       0.921359852723421       0.657818801372864     
   7.65908589549109       0.888223118276344        5.81186243136010     
   6.42631357919142        7.16204637110225       0.491033796733000     
   5.52832442617933        1.07748641770716        6.51614613681467     
   3.02395503331947        5.35518914105541        5.73128192048348     
   2.09479829189960        3.09385106971246        7.38598785396058     
  0.823230301399848        5.83350632550230        7.76485253506345     
   6.44394539301680        5.49743763245949        5.94360666003192     
   7.19222888822104        3.30816430820583        7.17361471012366     
   4.72612460297177        4.50987876552661        7.87690468925497     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.999118922780     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.742348325418878       0.193488786325251      -0.450791782011112     
   1.80325786122479       9.652522694387759E-002 -0.379760878710492     
  -1.07782405489053      -0.287921379967607       0.367820629055996     
  0.671850292957727       0.204991341049878      -2.935989289291597E-002
  0.693785291734732       -1.47367435901856        1.91615370960502     
 -0.200843186844141      -0.330549753329661      -0.432248646366653     
  -1.03129768418382        1.69166331429913      -0.542268745482972     
 -0.217423649928292       0.420450213961920      -0.507448785042436     
  0.926283281443382        1.72659669691605       0.882892749900929     
 -0.374678873776688       0.100937573936500      -0.841384737750468     
 -0.216666691641769       3.025713450402216E-002  0.437921158089446     
  -1.71248941121078      -0.168543399996781        2.16247813553457     
   1.23226625974365       -1.51261446013621       -1.46609978917680     
   1.16508350139376       -1.18854546375777        1.35964148690332     
  0.545333076329448        1.23594028594248       -1.92580601946993     
 -0.269452798247910       0.207191302057671        1.71060159452736     
 -0.833432811635123        2.29560229745109        1.43187703084523     
  0.484227665101934      -0.757092463973435      -0.538570926127270     
 -4.975961376998918E-002  0.203495646937042      -0.332344667080611     
  -1.11002170953440       0.671776957587123      -0.492374521828719     
  0.631366397331964      -0.358257378585434       -1.28355724845650     
  0.153690463195762      -0.990057143232464      -8.565748995865753E-002
 -1.431064460530239E-002 -0.562801468971807       0.912975832452744     
 -8.725155299047763E-002   1.26058517856674      -0.209524143084727     
   1.20937099779901       0.179536826631143       0.507351005492065     
  0.249134869797013      -0.360493740077659       -1.48929884966839     
 -0.570669938248080       0.454449908997022       0.463580784213050     
 -0.624470640588560      -0.599672457083575       0.262200386063323     
  0.860956082513989      -0.808448186355624        1.59545887276712     
 -0.710984808772809       8.693734628010587E-002 -0.947221769421386     
 -0.117106402948885      -0.143288951483503       -1.78997341395542     
   1.16623678678646      -0.556309466876974      -0.480164558563175     
  0.281119111689975      -0.692129836337393      -0.721489583391037     
  -2.68826532772855        1.84129772761920        1.01625987181556     
 -0.144845051519393      -0.439649080982226      -0.213536485002454     
  0.802553103276774       -1.27856786564192        1.27414852717900     
  0.220268673304944      -0.755965983519070      -0.396397662806404     
  0.387210222285351       3.177094587757933E-002  -1.01885989862356     
  0.153646391843566      -3.449577162020999E-002  0.724573928148592     
 -0.840265140368987       0.376586686767505      -0.460330764274669     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.34907351119266       -36.3460031618025        10.3731630730008     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.05745960828235       -20.5073783274755       -5.33114206585629     
**************************************************
     Configuration num.    823
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.024205085115103E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14217455210337       0.144715283050746       4.885279217700291E-002
  4.995163146041198E-002   8.16172794022427       0.296425491195589     
 -4.079033995668462E-002 -4.442770570875645E-002   7.85130435313036     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.731368732755583        6.99791350695296        1.99018794654940     
   4.67304032903694        7.19955489334610        2.12411838804758     
  0.836379829719961        3.03570128320087        1.72141775587818     
  0.727902465186042        6.90724290814934        5.66747101240087     
   4.89377913573621        3.31906449747521        1.78083800609007     
   4.78485551519387        7.25238671440055        6.16468943897190     
  0.976875799359046        2.58182579595896        5.39117811694784     
   5.12344700557258        3.27250676090772        5.72404561856130     
   2.79795502838243       0.813611761956774        3.51199307566469     
   6.88238813162084        1.08758843757769        3.78455787827981     
   2.84555043051598        5.00148865547543        3.79988991933211     
   7.08386468543836        5.13676155532968        3.72476168766629     
   2.57922449602082        1.07283522632785        7.69063711307368     
   6.97583014533483        1.23059199870718        7.59171841859841     
   2.69332581810281        4.99691341090955        7.83861710593101     
   6.92270946908105        5.19361714973706        7.67043065336614     
   3.61491764243087        1.08559553160725        1.43612007633000     
   2.42359172246064        7.05281808610458        3.72940795150680     
  0.918705309160439        1.12952172980452        3.34451582420546     
   6.63424358814558        1.52354409735752        1.79226370349927     
   7.12282515368004        7.08506459116477        3.97261883895563     
   4.69611343148818       0.832739257050447        3.80978877509804     
   2.61921049047532        4.94008203256003        1.90710012318937     
   3.05027267242432        2.95436126187531        3.88365952354140     
  0.850364169033663        4.81619020922223        3.87842545276474     
   7.13906413608263        4.94939719896897        1.87760434100416     
   6.85473202360131        3.23543306150047        3.98829398497347     
   4.80055600416577        5.18806103296740        3.57268010113880     
   2.32648735438458       0.774108271991404        5.59393156557184     
   3.29634280396975        7.27694664795410        8.08606192693927     
  0.686728372260646       0.881113074538406       0.674582289741514     
   7.72676696096183       0.842805119379278        5.77192263552703     
   6.41424003324385        7.16007873200021       0.480525220292559     
   5.46979315104685        1.08292227977780        6.48702437873977     
   3.01663147656242        5.31813028611029        5.64961511202843     
   2.14707392647243        3.07999218181372        7.39460709156757     
  0.830052899657078        5.79927663229419        7.79118296361768     
   6.43049809787085        5.52018668235333        5.89218878045041     
   7.15290262258120        3.30591770750675        7.20455761742293     
   4.70532590000368        4.48475491111712        7.88504292676311     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.135673134602     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.883235816443169       8.219120671441554E-002 -0.227505270686590     
   1.87489056950006       8.451912638498728E-002 -0.140466159356924     
  -1.19918830599280      -0.370819256543823       0.193622344064234     
  0.975766912762150      -3.188767632446134E-003  5.477347684936610E-003
  0.761211619906550       -1.90782619472323        2.62079817112849     
 -0.337589898106524      -0.358184634233819      -0.602522654345429     
 -0.628059351450810        1.61257508155943      -1.896493195923931E-003
 -0.671924657095545       0.573639159779809      -0.775265660726581     
  0.862566097681928        1.84348597529611        1.06651318806415     
 -0.467635441521395      -9.795201673344198E-002 -0.865358047888671     
  1.399267483617251E-002 -0.168749041797810       0.939110827313799     
  -2.16318029313168       0.214837079318894        2.48207798859223     
  0.679284823580460       -1.41781000088239       -1.33467129898910     
  0.930954207209128       -1.31285238846847        1.09767021125936     
  0.504161340557820        1.13692458113625       -1.83823859628717     
 -0.365795900761440       0.583840697584160        1.81199078419599     
  -1.15686952664803        2.02300075913858       0.809190835974871     
  0.823645453119334      -0.918500139285554      -0.632432974370248     
 -0.281463776987910       0.343933465551007      -0.438187448256945     
 -0.745482206836324       0.502303995616427      -0.771723698102088     
  0.470014657418192      -0.211651726398587       -1.33201935330219     
  0.348424725991992       -1.27076288241081       0.305632008034998     
  5.163914935870916E-002 -0.307258418628643       0.341484260616184     
 -0.239110350682694        1.47898757298853      -0.381237385191668     
   1.57962886481854      -0.199157848496881       0.569559105150883     
  0.283811861464293      -0.627599624980601       -1.96516623418382     
 -0.111485751076489       0.106485128668472       0.398681810016151     
 -0.962305900940758      -0.242641429143144      -0.215471790333925     
  0.945357892655949      -0.877851973952705        1.34043454184744     
 -0.670240946640052      -0.111846134577628      -0.756971263602722     
  0.401096513624008       0.374207064514511       -1.94725801249514     
 -4.923443162555330E-002  0.108386151954238      -1.964918134630990E-002
  0.221447235176200      -0.677162587771767      -0.804493906941745     
  -1.51297661810412        1.81067986310154        1.16957417661170     
 -0.144237519694929      -0.278463744739133       0.513914423551267     
  0.422743985368920       -1.39277451109236        1.10030517942351     
  0.216880053038300      -0.880520457667788      -0.679940336232372     
  0.634665812763634      -0.225840737030023      -0.336140829155062     
  0.402808994245497      -3.213102277109744E-002  0.438793070643004     
 -0.806853717464492        1.03486255195140       -1.15793551522653     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.73562458500032       -28.7910449544352        21.2251054038110     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.83764318635856       -21.0519750880445       -4.32991157176710     
**************************************************
     Configuration num.    824
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.024205085115103E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14430351031099       0.161756654589476       2.225631992425044E-002
  4.987801486395098E-002   8.15019674842713       0.296596472610389     
 -4.073627100237878E-002 -4.436881530498876E-002   7.84089718768973     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.729066046462935        6.98227981534756        1.98728988606223     
   4.67660097775208        7.18346528679195        2.10210233445734     
  0.854933358283027        3.02960389372095        1.72294018378015     
  0.713971455863893        6.88965782591839        5.65680284630192     
   4.89511796564949        3.33007343386126        1.75706437910998     
   4.79248917713773        7.24977240934377        6.13731543373509     
  0.964302583823954        2.58167522137374        5.35906103483549     
   5.13460741526107        3.27412236343018        5.71992868861133     
   2.81795828445326       0.838899810580713        3.49841787205710     
   6.88920161562383        1.12104844671584        3.75458287867920     
   2.84163871785501        4.99687283543680        3.77775535862388     
   7.08521580391019        5.13356862533940        3.70493941144327     
   2.64243932751543        1.07587317560852        7.66565491081762     
   6.97410334764080        1.22287672500916        7.57996481511739     
   2.69558427156083        4.99831723261210        7.82591346432881     
   6.92761048605710        5.18687470914630        7.63514436234996     
   3.64008813825186        1.14831159935195        1.47551099290733     
   2.40314422326918        7.08273538061973        3.72340860122961     
  0.941760385151400        1.14898365519062        3.35468920426280     
   6.59047533341896        1.57958877202459        1.80136731102473     
   7.14696329680419        7.07879744242062        3.92139554839060     
   4.70727266692623       0.851497674946034        3.73806001504712     
   2.63995534875243        4.88007064399805        1.93258863130691     
   3.02260020206097        2.91527488890680        3.90757591414501     
  0.821889680472326        4.87122739654005        3.85140710140829     
   7.14307038068673        4.98648368598636        1.85417870850892     
   6.81382497196678        3.27056988992357        4.00906822393520     
   4.83265003964489        5.14065941825101        3.61908532337907     
   2.34844103182204       0.795599752856598        5.66871100603635     
   3.27903324104425        7.29285410218555        8.04616653321439     
  0.645294871399517       0.845652280511559       0.662918018624593     
   7.79146995096594       0.796800534440469        5.72764197795675     
   6.40603866135958        7.14300023785676       0.459019143041060     
   5.39037193242914        1.12061804564129        6.46827300928414     
   3.01117760542267        5.27582097087794        5.58769708859440     
   2.19971038953295        3.04508372504773        7.42055908830213     
  0.842816784906986        5.75288171602897        7.80417380856124     
   6.42984460664376        5.53262268602768        5.83656316460488     
   7.11810447834763        3.30740794673882        7.24264491018512     
   4.67462157686142        4.47319218697040        7.87740357141397     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.231730587991     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.947797315740940       5.502969254820418E-002 -0.169111135399823     
   1.78105238149321       0.357813778694906      -8.799505470974893E-002
  -1.18041183068459      -0.538087766691774      -0.155881932244976     
   1.30933270535209      -0.341178986914280       8.791140192556893E-002
  0.803594721338636       -2.21318785644778        2.98080690479049     
 -0.382660654787539      -0.206722030267485      -0.637692439613662     
 -0.162817318560687        1.30320367137736       0.677469151348055     
  -1.13408393812859       0.741066128119465      -0.863207418393027     
  0.871615658998658        1.80312300553497        1.09872804147245     
 -0.564295399023929      -0.318812578283320      -0.757499097246170     
  0.252817137296748      -0.299506576711549        1.31208353819093     
  -2.48439071773558       0.549712037216593        2.20097939327907     
  0.395904505976286       -1.12332068125800       -1.04199237353958     
  0.614574525205639       -1.25439788472617       0.833582611421518     
  0.450207885220652       0.850112879010898       -1.70508747074437     
 -0.344872804747200       0.847865909155518        1.76423520912513     
  -1.43492080862541        1.29077196085405       2.375110808986862E-002
   1.11495466611869       -1.13039335878839      -0.640953086033393     
 -0.488003519784079       0.436822243390856      -0.528449041916731     
 -0.282128517827446       0.262437299052002       -1.11705991423038     
  0.240864646377736      -4.048323614477990E-002  -1.30445733398937     
  0.413700055313312       -1.50447335234075       0.692546162688629     
  7.048680362067629E-002 -5.605318920320536E-002 -0.261253758965071     
 -0.327873821221083        1.70514453217990      -0.438914877051000     
   1.52020182678170      -0.554098660224538       0.562060668673376     
  0.266234744420980      -0.746267282394971       -1.43794450392752     
  0.421603799069988      -0.288758181924599       0.260363545610683     
  -1.03544699474676       0.153304467349487      -0.623532248762252     
  0.823935487174874      -0.777524808515855       0.807574586560751     
 -0.405932542034255      -0.263709264084382      -0.307171221799648     
  0.609794704882033       0.680567776722121       -1.71760691176805     
  -1.15254678380976       0.910708493949368       0.389108585788016     
  8.946067200634777E-002 -0.591912298052725      -0.868045479613510     
 -0.551841190332170        1.31888837854690        1.33665776791729     
 -0.186796509396601      -9.744955712350170E-002   1.06439322571741     
  6.505458319819861E-002  -1.22684116332378       0.839784017475432     
  0.111317106102263      -0.876149629898830      -0.793134963202684     
  0.886556945454052      -0.360179900803380       7.185533032756966E-003
  0.626539768682560       2.250659153327266E-003  0.134860058512805     
 -0.668200186191637        1.56633396377218       -1.62568757222331     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.43478376697910       -17.5719454543925        31.4794759377349     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2806808508958       -22.8500999954960       -3.39728744021337     
**************************************************
     Configuration num.    825
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.024205085115103E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14848785394456       0.179295793499061      -4.738860286245990E-003
  4.981720037296539E-002   8.13953979573093       0.295355010536321     
 -4.069174187557937E-002 -4.432031541646526E-002   7.83232624350448     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.725189250520588        6.96782958900716        1.98353036235612     
   4.68450425449881        7.16952792630455        2.07877774242103     
  0.872659387877000        3.02208425951687        1.72310962203489     
  0.702871672108691        6.86996984149791        5.64436037926926     
   4.89832940086135        3.33757711956840        1.73955957419754     
   4.80021122926273        7.24726362063453        6.10921347455932     
  0.952279646334798        2.58349114060046        5.32822327114117     
   5.14559246608693        3.27642004854397        5.71574814050462     
   2.84109662787294       0.872920600799031        3.49137509396943     
   6.89569620419711        1.15038297942228        3.72352975244213     
   2.83764465318119        4.99190863806825        3.76128526995296     
   7.07909255705503        5.13478037727715        3.69218382236868     
   2.70664664031739        1.07531657430731        7.63403164218414     
   6.97239711412906        1.21076322067452        7.57240738636058     
   2.70140156500456        5.00348710827055        7.80523246275272     
   6.93377987952144        5.18570148984630        7.60803716135706     
   3.64505485044578        1.23144465271792        1.51891823226841     
   2.39965664147807        7.11193571120145        3.70408592387441     
  0.958988052049371        1.17366912948366        3.35464399350931     
   6.54215821844728        1.63832299145797        1.79426585678305     
   7.17675880250501        7.07919371751721        3.85154538253726     
   4.72768833075481       0.843073681601530        3.67666519925811     
   2.65913005443006        4.82405928066644        1.94891000090728     
   2.99394021021655        2.88444561738222        3.92752838289967     
  0.803759454526686        4.91765325761041        3.83132088889514     
   7.15489862677416        5.00775265800381        1.80498660498640     
   6.78249840525823        3.29325301634134        4.03158359684511     
   4.86507600208619        5.09433101282128        3.65419898310264     
   2.37900225106930       0.805269305662242        5.76005749954945     
   3.25651300261122        7.30554935250781        7.99355202199666     
  0.616841814652290       0.822453967419604       0.627518942443155     
   7.84261665340273       0.768565195861010        5.68984113724117     
   6.40260682951606        7.11762275034984       0.426378219715221     
   5.30640827154889        1.18285939074099        6.47125863762321     
   3.00126946308114        5.23457118227992        5.55103977077502     
   2.25279104368654        2.99576126337669        7.46024461115797     
  0.858269487001217        5.69019730754472        7.80166338741575     
   6.45308729364227        5.53876622381701        5.78656194272777     
   7.09291759662492        3.30690930942925        7.28343325975522     
   4.63477358141334        4.48945217620247        7.84864380246305     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.324015501952     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.886224905604509       2.614364032760071E-002 -0.203416153346736     
   1.54864761421463       0.663731220331519      -2.337282132970576E-002
  -1.11574090027537      -0.583946498099306      -0.525221628926526     
   1.63484016297656      -0.757233473512564       0.125740270593181     
  0.772848659202013       -2.08548938662273        2.86371738182949     
 -0.370610299122845      -3.544733416683964E-002 -0.609188157558810     
  0.260153383263166        1.02458363867054        1.29051949440548     
  -1.53234153594871        1.06993425957215      -0.872379236569196     
  0.816585702513338        1.56533908415620       0.927792839197441     
 -0.626348082757724      -0.458988091452432      -0.689608584649734     
  0.354299799920809      -0.335234706829805        1.59565224647151     
  -2.58371246362643       0.743846683924126        1.68352705333849     
  0.222243906235516      -0.625463172408227      -0.307166392071067     
  0.248758399545446      -0.935592625598289       0.613571275246119     
  0.373909557069433       0.447970406245904       -1.53102438481062     
 -0.326063374395980       0.856639895630682        1.68231919435151     
  -1.59254689034694       0.351242335083182      -0.667727417334444     
   1.29145842232585       -1.22760451337677      -0.563904005382275     
 -0.634675566595557       0.404762655761692      -0.493586079230534     
  0.271918774511274      -0.138806255078878       -1.34072105849453     
 -2.712249995579840E-002  9.447578427668070E-002  -1.19762360585433     
  0.474133411577598       -1.63922884659646        1.12417000154843     
  7.997885161760498E-002  0.189986853487087      -0.870532011486398     
 -0.288981407116209        1.76603192015916      -0.403425954450462     
   1.70050129818158      -0.875356177413541       0.549218150318568     
  0.191885555046191      -0.813111075560077      -0.768159698362705     
  0.939690371536549      -0.571543187823078       4.070070702219644E-002
  -1.25802994748723       0.532737614271383      -0.983854323921200     
  0.476521161027696      -0.624935561775201      -0.323643331383419     
  1.917667985766265E-002 -0.713598812441458       0.258720367615339     
  0.565187109277480       0.692044972250409       -1.26723186488180     
  -1.94607494579444        1.55601818930088       0.575666262093804     
 -2.766421288473650E-002 -0.270745576190805      -0.896576162301732     
  0.132586424582906       0.370854948254566        1.49990343061971     
 -0.210082623139055       0.127747258655702        1.42262587823737     
 -0.247340087401529      -0.531397120192404       0.517135296852798     
  0.116096096797977      -0.768789619887940      -0.793467212494687     
  0.989379273007819      -0.264332494857609       0.338310377292463     
  0.713373830260400      -1.133884150399701E-002 -0.143380578148624     
 -0.526213830185942        1.79037993081052       -1.63024610926673     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.83347030987294       -9.06995604047720        39.2353086557119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.7509855880187       -23.8282775440523       -2.35112631594645     
**************************************************
     Configuration num.    826
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.156795605631070E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05308508710215       0.165545892926124       5.493851252749422E-002
  4.926437604832368E-002   8.08079760210463       0.330686914974855     
 -4.068436220451696E-002 -4.431227768188740E-002   7.83090580794543     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120144202046981        6.85829311725680        1.54102341654159     
   4.36289171650531        7.09934574914484        1.27848567949718     
  0.429747502607649        3.05318246372688        1.52619888441980     
  0.350314891861505        6.99683351907080        5.45070931494793     
   4.22786136143519        3.22664739791814        1.09796017239340     
   4.23734355835765        6.86008268096994        5.31440409423036     
  0.198566959150310        2.94286518953350        5.41730938759443     
   4.15430032887116        2.89632347663439        4.91842752254421     
   2.20372505793768        1.03409334195822        3.32400461372568     
   6.26253102140382        1.06303612266342        3.30258339913576     
   2.34164789264478        5.11138025601679        3.43553388022284     
   6.21993745455857        5.03285553248279        3.47576660555977     
   2.28168933744853       0.908486558902480        7.11488440677240     
   6.19216425220042        1.11579007997679        7.16158656259346     
   2.28460959927364        5.03707298216742        7.35996949261050     
   6.40294299577606        5.10019159391618        7.26830116780690     
   2.81469066335641       0.648835770064983        1.25635855430018     
   2.25659296116879        6.94041076560489        4.09790127730548     
  0.314894300755309        1.26591653169816        3.17803298049985     
   6.27537862152052       0.501524180996289        1.33740742192528     
   6.42291488159682        6.83499736908530        3.87426569982687     
   4.28204063415940       0.868319446208950        3.66110457499445     
   2.24171718377813        5.53472559869034        1.68506156201682     
   2.47231449569440        3.15992806037939        3.06261050008786     
  0.305109152757039        4.83936046334273        3.34616467754881     
   6.31778595726775        5.33035416256771        1.58909889923172     
   6.08282288272402        3.30122327414032        2.84490348935314     
   4.20848747759379        5.06234849799100        3.45441880856505     
   1.91024118750649        1.25111495016713        5.21549546785079     
   2.60016446434925        7.03523956873111        6.95801228223373     
  0.534391152637880        1.43608484201079        7.09516871168915     
   6.39196385865389        1.23143135209934        5.12683776874869     
   6.51826645027499        7.06638072179788        7.07254528160944     
   4.35262922198601        1.22760933449808        6.97227528636087     
   1.96290415583610        4.42300579815373        5.33036221329446     
   2.13379283391003        3.08652509479803        7.74083690947973     
  0.536828496872294        5.28054096270937        7.43704290669984     
   6.00009776828254        4.62740755561469        5.34488863315860     
   6.42204844724690        2.97422384078925        7.61344815086507     
   4.20173492705847        4.83679424138541        7.21663048500717     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.082028860641     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.663185892942734      -0.423161445680998       0.285057282593176     
  0.433959277274007      -0.160651213247784       0.360026890702592     
  -1.14777175894922       0.224880040899012      -0.648045539110386     
 -0.735754556355710       0.197196536501378       0.307701130709829     
   1.06089843201834      -0.833395805139404       0.287400784698116     
   1.80478204874570       0.257808930421779       0.249796316124212     
 -0.455593538126079      -3.518922978795726E-002 -0.563895164772819     
  0.439706430310766       0.424045584369297        1.15267324466253     
   1.74882852050607      -0.707914370771278      -0.981626733589325     
  0.326551112163805      -0.322004696645175       -1.33533668413609     
  -2.00754618663228       -2.09827920834066        1.37222172681614     
  0.901357675523083      -6.327227791276113E-002 -0.400436636323791     
   1.47814596746315        1.15951385574878       0.167268241074941     
   2.02790715144687      -0.378028628778596      -0.301388237600366     
   2.05502356886136      -0.368986371004132      -0.851183256899610     
 -0.612471379390013       -1.17436649420385       0.638767986092214     
  -1.38118627375030       0.463626566472358       0.634390537158045     
 -0.443832760350521      -0.183835200334363       -1.06995840596670     
 -0.921875541998133      -0.503017415300431      -0.805237596790630     
 -0.243197297976636       4.963979904937344E-002  6.279685895851947E-002
  0.524437140443902        1.57195189026825       0.332836205592381     
 -0.816365000479206       5.530688565939989E-002 -0.460255709287096     
  0.614210014197887       0.629897014888663       -1.05262714707260     
  0.237613347733258      -0.235778905137954      -0.663328860566824     
  0.338875939240547       0.485220944359051      -0.198024094018575     
  0.200923817720137        1.51249096543523       -1.69414583892500     
 -0.221291539376683       -2.56649992490003       0.793893973115081     
 -0.548145866184294       0.977985542868032       0.161148201479290     
   1.12992988406449       6.241817974469243E-002 -0.497442004745628     
 -0.386690212258647      -0.733090692039355       0.715329215036492     
  -3.02623545436237       -2.29875438080444        2.00961096927169     
  0.636050683656684       0.710997830306097       0.996088176261982     
 -0.579480187796028       0.883050062315031       0.502184086291265     
  -1.65898477800783      -0.188288071226033       9.500258044745660E-003
   1.55890891938153        1.08861162270095      -0.879990711169819     
  0.752478531441825       0.749240572411856       0.533687770020947     
  -3.22028540231902       0.338467129433374       0.106435773551579     
  0.792278485547537      -0.320855001469360      -0.263851468914352     
  0.146962038849942        1.14480196527102       0.229116064637668     
 -0.133467756279953       0.605414682719278       0.756930307961563     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.7571549771282        1.18342123364567        38.5345935152394     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.0773074062922       -19.7569816938430       0.178023496629199     
**************************************************
     Configuration num.    827
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.156795605631070E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05789959653305       0.158145982773710       3.684257266234230E-002
  4.941634415516837E-002   8.08992651915077       0.312393800754945     
 -4.065101518129503E-002 -4.427595703009099E-002   7.82448718949573     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134379633551873        6.85805383523478        1.51061886229643     
   4.35853404841932        7.11565307720049        1.23729741478889     
  0.408474708606203        3.07303331035487        1.52399619184801     
  0.331301241986591        7.00155932972879        5.43988194776461     
   4.23721088384950        3.23473693353892        1.07418647111844     
   4.23712118518795        6.88400842817795        5.28416591544806     
  0.188732553412956        2.93218388870310        5.40227400192845     
   4.13767757929457        2.90631684771704        4.89340203980145     
   2.21473437458924        1.03600014160750        3.29628270941021     
   6.25769304745241        1.07729262730681        3.27672118398446     
   2.33389298676743        5.12175026069562        3.41914062431165     
   6.21377322572662        5.03243652383228        3.42879792542753     
   2.30975853629348       0.925256461150087        7.09062588375408     
   6.22245433636752        1.10642323199789        7.10750241974786     
   2.32124596965439        5.02469076572705        7.33549237969892     
   6.41535471558281        5.08843825702460        7.23861152193492     
   2.83484634230249       0.653680359163686        1.28196247671678     
   2.20749656625086        6.94572722099566        4.10664369626833     
  0.328237713957575        1.21450087058888        3.12996143087799     
   6.28036764049389       0.503660845585609        1.36809407623403     
   6.41776230222253        6.83178356858137        3.86645533982948     
   4.32282704427263       0.849903320074939        3.67291978248279     
   2.22086012256120        5.51349953725459        1.59675099791562     
   2.54659427077091        3.20229832284564        3.06684269489454     
  0.331148670864613        4.80633032836399        3.28158950406965     
   6.32268612979233        5.36486206365902        1.54531040585618     
   6.08817249713872        3.25973350013272        2.87518635871351     
   4.21438213446570        5.04449647055852        3.43372845631931     
   1.88086834635092        1.19916792395330        5.19077452489466     
   2.60853409292066        7.05602168195243        6.94085081462136     
  0.533983127787165        1.45858090314567        7.03219125832029     
   6.39485092334309        1.25697912004906        5.05595029505019     
   6.45920588853010        7.08077031998494        7.12165257758917     
   4.32758565165738        1.20638138187153        6.93762989106794     
   1.96468456592833        4.39507269715081        5.30097287549634     
   2.15190457477177        3.08305692558780        7.74453808457358     
  0.479760370957393        5.26426018610592        7.41850842410572     
   5.95422598498059        4.61158808465100        5.32439918348389     
   6.45350754234583        3.01703213415189        7.64914361499059     
   4.17982579633850        4.85924263418583        7.14448729999555     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.273837899222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.782797381037809      -0.226165783258359       0.342452341239621     
  0.702831171401097      -0.100896826548614       0.265882618780451     
 -0.989075128234953       3.458142430732325E-002 -0.785092125123456     
 -0.693132996475209       0.343263750394573       0.338222039435629     
   1.12689036195106      -0.870934069014548       0.428534412362826     
   1.73067608048235       0.155155405890726       0.271738268041950     
 -0.525628318249827       0.161965704242816      -0.760763178068092     
  0.662198275674714       0.471530424192197        1.20857951924867     
   1.69010860299894      -0.784147308803193      -0.782966022439853     
  0.510117510564461      -0.482708816136313       -1.82859009318081     
  -1.72482725154512       -2.13207107510193       0.606337561265427     
  0.833254712140876      -0.153875197016010       7.964718735166879E-002
   1.02022986459358        1.30672227476090       0.297659226744310     
   1.33611971877858      -5.970279875257933E-002  0.191537952298456     
 -0.221325410166146       0.100141779994561      -0.954107393851528     
 -0.749443630078225      -0.979302836790905       0.593539229735522     
  -1.38174219855471       0.540389278498017       0.521296776116776     
 -0.167939114054072      -0.413840543702628       -1.32621743693815     
 -0.913856117318089      -0.221133823857806      -0.815101549164044     
 -0.294510080810170       9.664200473137055E-002 -0.245525874529878     
  0.671623393779222        1.29053320743378       0.370800564744303     
  -1.33970812205202       5.440747629481105E-002 -0.609904992186429     
  0.852549110671319       0.610820293946346       0.188117893985379     
 -0.231438279368020      -0.785530263405516      -0.925936146466017     
  0.179533410009431       0.656982715834596       1.554602431312198E-002
  4.596164115642273E-002   1.01851187812854       -1.36934768843351     
 -0.152212321680427       -1.95846828641566       0.410795914484478     
 -0.818041645941271        1.37699212039492       5.481755757484238E-002
   1.22621124463334       0.237872713717532      -0.895649383891009     
 -0.513169606367348      -0.865930580594024       0.766335993621510     
  -2.64167068255068       -2.55644549811337        2.32614373862510     
  0.859610866400529       0.616987044810519        1.81501184676148     
 -0.355573923893726       0.433806546117736       2.241268977213139E-002
  -1.23548714459103      -0.121731331030346       7.569320128375279E-002
   1.46311881221013        1.26242204786694      -0.769589379186883     
  0.764436863467711       0.546865801493690       0.392150374545654     
  -1.47521482899779       0.206058038316713      -0.189200231732090     
   1.16531028366429      -0.106732984829295      -0.231310333315225     
  3.561319691920356E-002  0.962213583495421      -3.029182646176082E-002
  0.353703147242836       0.321262922504455       0.949237835057652     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.42916383992295       -5.06417622533883        39.6688026028125     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.2539959784617       -15.3496441920528        1.71084494136990     
**************************************************
     Configuration num.    828
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.156795605631070E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25910266390105      -7.567062589069608E-002  3.826160164843195E-002
  4.906902220786113E-002   7.98706771505654       0.253965128496125     
 -4.155178441447557E-002 -4.525704986880934E-002   7.99786680371957     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.347075894349036        7.96121955841967        1.00935307771077     
   4.56538202796862        7.62939420077273       0.604780920810054     
  0.141000445290809        4.10303207113529       0.646674209913058     
  0.396133327122270       0.103629762393549        4.86634588887293     
   4.44291712598814        3.61465782742455       0.700568222533957     
   4.49739578967616        7.75787169322159        4.53777191921887     
  0.166182679431207        4.11318319745284        5.08559786147196     
   4.30266740615782        3.65793452906409        4.73302597199626     
   2.32235506951569        1.85577573753561        2.72046465015599     
   6.75206279632959        1.92794730147255        2.79661478196852     
   2.28431909418973        5.84958411391201        2.88707296413908     
   6.72988184625838        5.81721423056153        2.79743858642147     
   2.42975197679574        1.87374900887947        6.80204192883187     
   6.49902897897448        1.73390399562402        6.84460805114495     
   2.36680257853048        5.95580664662375        6.86061360670850     
   6.36490560960291        5.81613422017401        6.78230626690139     
   2.64032318082191        1.47028916947948       0.871052420038795     
   2.02301764205079        7.70767176080180        3.38309311519755     
  0.391055301806651        1.98786974281944        2.32343162082198     
   5.98674290120339        1.26122661565048       0.644296711918807     
   6.76510391818073        7.84605722555644        3.37981627535094     
   4.14900077923252        1.73574506096341        3.05602887123663     
   1.97889115015682        6.54820891233292       0.822648946793935     
   3.22441962037558        4.22742094001949        2.30435912755183     
  0.417226868033478        5.21989988847805        3.11805175514210     
   7.10184753874190        6.10501366000732       0.721296698619288     
   6.35317433730934        3.76820623400466        2.12768485154854     
   5.07334646858332        6.47269613815653        2.53602680134823     
   2.04585264978434        2.23810178009723        4.65469807303024     
   2.59358455364222        7.79310997110339        6.54881620709949     
  6.563628861675884E-003   1.65461458974421        6.70806673402235     
   6.77434128192450        2.20570568289257        4.65620145066705     
   6.17197058610615        7.75352052604879        6.48835985204133     
   4.53307218378217        2.40689631041121        6.60266963260274     
   2.57477375100370        5.59388653321361        4.75729793646126     
   1.87144064139492        3.91560598798065        7.00592323942378     
  0.177203655195128        6.19110732441683        6.57931877111508     
   6.26183840257725        5.57692215795169        4.87179796233083     
   6.70864297545137        3.87960314140568        6.97957938633022     
   4.54567795444625        5.54277735151111        6.96386482082296     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.837396862858     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.131742064813318        1.57624556310378       0.216363447509317     
 -0.965289237555398       0.409747464745536       0.272790048832880     
  0.717215034947502       2.699529604194822E-003   1.00342167931078     
 -0.835029326136428       0.140113113803300      -0.810453171467799     
   1.00999426994587      -0.623170452841360      -0.390342400102123     
  0.515490519880262      -0.534579039540593       0.331206691505374     
  0.717743437779812       -1.00565313930684      -0.150686100120405     
  3.680709267215575E-002  0.716563080451427      -0.920316666630929     
 -0.878467690966069       2.504352822172150E-002  9.506187875389210E-002
  -1.73777898054230       -1.10522459915983      -0.683878021503011     
  0.756207366175199       0.726205650706544      -0.553861535454286     
  0.421275051399968      -4.171990699956191E-002  0.761700056681224     
 -0.440163961244881       4.552654865739588E-002 -0.316814411846063     
  -2.81652517104851        1.12869050767533       -1.99764126783619     
 -0.801157295694720      -0.858792727448307      -0.666716039870561     
   2.28995326308694       0.489977937929991      -0.917461654120675     
  0.347289347197632       0.167648194757587       -1.21200449201130     
  0.197653148418760       1.067309748602872E-002 -0.589345647508829     
  0.611716078844548       0.406157352866307      -0.821257915917443     
   1.43142727900080        1.03902929141268        1.12236917239791     
   1.83771658430110        1.23076804027628       0.273425624564549     
   1.60888523902539      -0.129055188036359       0.723657705677687     
   1.54805917079186       -2.15252372818371       7.512990801573786E-002
  -1.89414405752847       0.586975767003840        1.50731531312068     
  -2.24194417699820       0.559031468325988       -1.34608946498474     
  -1.04562969836280      -0.132321245014022       0.463925442228673     
  0.285325677194051      -0.114686977632429       0.768484601632091     
  -2.39825809908564      -0.653505089091713      -0.430756321138669     
 -0.135715863273519       0.199004971521685       8.608984036197276E-002
  0.511004797452079      -5.080222534187707E-002 -0.176505291702444     
   2.35338707569028      -0.500652967482479        1.57056736715173     
 -0.378699161897547       0.384109553173287       0.265391110905906     
 -0.702889992288036      -0.645008977488846       0.282465040794242     
 -0.306946767815461       -1.44298110147982      -0.259744379735951     
  0.971224060271543      -0.819557251371570        1.18208168334128     
  0.501066102526368        1.37613092756863       0.487007078598218     
 -3.705410228019489E-002 -0.349302130453119      -0.580066985923944     
 -0.243974690450730      -0.784734507007216      -0.214297360955242     
  0.522403816510056       0.598420910732139       0.545666432371946     
  -1.18072726819135       0.108309792289835        1.00297538006389     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.88479984792338       -24.4934069225889       -3.38272740772797     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.4634202287912       -2.30201505709951       -7.19670877243192     
**************************************************
     Configuration num.    829
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.156795605631070E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25793804341133      -7.716227136699132E-002  3.949927675028162E-002
  4.911331011331962E-002   7.98881021339683       0.247511825682244     
 -4.152975720443135E-002 -4.523305844317197E-002   7.99362701728345     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.361825475201316        7.97219468930736        1.00316992845009     
   4.57217891842812        7.62752906617590       0.595149551036246     
  0.137686560240515        4.10785911053557       0.619793913918502     
  0.412945593358718       0.114021985424507        4.85242712054387     
   4.44341910053605        3.61781608210238       0.716264646036115     
   4.48184199187688        7.77290417983762        4.49357530345596     
  0.155269972462809        4.14389414676552        5.05773845464045     
   4.29819232172877        3.70249314689911        4.74109632031563     
   2.31438944387036        1.86332696162811        2.74581476744893     
   6.74107212081599        1.91517008814116        2.76194762038185     
   2.27013308102526        5.86707221412836        2.88313322357556     
   6.76115785031840        5.80834773094707        2.78044605293525     
   2.45234777235972        1.87947792121836        6.77647511472952     
   6.48668326802917        1.76051204834369        6.83050878385931     
   2.35560595020633        5.97650340415050        6.83766984692802     
   6.34858306587181        5.80974962203441        6.79137585067054     
   2.69834514227097        1.51133145914407       0.848524044974084     
   2.06464053157224        7.71120293922647        3.43603362020848     
  0.369166526540932        1.95372885194059        2.32069425396441     
   5.96944976258114        1.28767025246027       0.664447475653166     
   6.75778111262859        7.84965807297179        3.38923711594172     
   4.15116893064122        1.74901403628856        3.03507153025406     
   2.01745992316744        6.47988776260947       0.848660188531067     
   3.28025490302315        4.27038991821993        2.23398555508833     
  0.418654813294630        5.20632074199101        3.07722123164593     
   7.11206308055117        6.10117846482598       0.758266186406990     
   6.33696233849497        3.75845886922300        2.06896195617559     
   5.10230452775367        6.49781399846724        2.56997694854322     
   2.07525005174595        2.19307946494749        4.62565768960398     
   2.64243652506673        7.72436445913209        6.57500001830421     
  2.142069929591558E-002   1.61016663172694        6.69618548512152     
   6.74606568767862        2.23410773671712        4.67714372866383     
   6.17113084893242        7.76708461735087        6.47127876208754     
   4.52982406897737        2.38384493396127        6.52375574900670     
   2.56010134873277        5.52174953619518        4.74900884147188     
   1.81018248463148        3.88317742596461        7.05378840045326     
  0.192875643113204        6.17450995402075        6.56280598975471     
   6.23476727853537        5.58794257239672        4.83538534179894     
   6.64641312943430        3.88852789932342        7.00477494741964     
   4.47314464640627        5.55414650784231        6.97900366510083     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.551823801317     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.181585227825548        1.22830472660262      -7.021059806712646E-002
 -0.992487103342939       0.467619029046994       0.334060089631475     
  0.744132209958401      -9.983007382567397E-002   1.12623397869236     
  -1.28600193293480       0.239540715283386      -0.552134537648708     
   1.25250995918520       -1.23910505140523       -1.55843491272879     
  0.819838123277840      -0.358507151546929       0.735488303337969     
  0.530466264494720       -1.28948055343298       0.164942757200716     
  0.371603353524195       0.498145368716202       -1.09917320409081     
 -0.384544899644616      -0.142416697170537      -0.932094665392059     
  -2.05642471626465      -0.882550406849449      -0.202230612975715     
   1.21317258938317       0.210525754912305      -0.757494988872211     
 -0.187202236784486       6.896743661203504E-002  0.833452108681851     
 -0.483300175890340      -1.044129173036682E-002 -0.162959736706431     
  -2.37325166265058       0.706732813561005       -2.04770416483012     
 -0.745968116446168       -2.27863850793032      -6.226861937894745E-002
   1.62108565603101       0.743429499193202       -1.15548074078742     
 -8.803435540876828E-002 -6.766070911851402E-002 -0.758726783780931     
  0.169923709940942      -2.095047575437756E-002 -0.827929187306013     
  0.999986613745553       0.350929236601987      -0.781682082363201     
   1.53872917630038       0.881602844613971       0.761559001499918     
   2.11755843032640        1.56860246918603       0.231371139386959     
   1.49079399442144      -2.654439231798504E-002  0.742291949672349     
  0.780192582343997       -1.18075257894360       0.256320831486626     
  -2.77040304173783        1.15896152267766        2.75568847724042     
  -2.16786804140490       0.521092568615367       -1.14664357543603     
 -0.920064933830451       0.140257235997277       0.192300549678984     
  0.705779472825678      -0.236963016970643        1.24866029563335     
  -2.41664979578908      -0.800920427590708      -0.785104420213552     
 -0.433482377077168       0.419093957507857       0.628508020325938     
  0.349699735819488        1.34147655831269      -0.450236667243740     
   1.82302238001205      -0.346864997259577        1.63921977465882     
 -0.129775868359249       0.382004370123523      -0.151319930361633     
 -0.699995297681841      -0.949534035404969       0.463184063720559     
 -0.326423063309897       -1.39919323366723       0.179401260572621     
  0.647015582822418      -0.575101644897992       0.808391041040483     
  0.736885230853099        1.35822150145129      -0.174251945278071     
 -8.433728720315559E-002 -0.246555300925321      -0.486051342147131     
  1.766517669777370E-002 -0.936460244976816       7.906232440460303E-002
  0.774261551307100       0.691719376667048       0.272567041764502     
 -0.359317316401668       9.594943918609281E-002  0.735843217782589     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.32490748665511       -14.3346925416668        1.35215679934976     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.5174255614751       0.812490693923551       -9.12585863560181     
**************************************************
     Configuration num.    830
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.156795605631070E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25732098250410      -8.055387974565886E-002  4.214876595113579E-002
  4.916430039731595E-002   7.99139087922632       0.240784176507915     
 -4.151064603924695E-002 -4.521224309256668E-002   7.98994850971300     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.327759771483047      -5.436377638366306E-003  0.757112654393044     
   4.57722509015218        7.62746011766667       0.586188885545032     
  0.134198982694381        4.11232471828837       0.594685358902843     
  0.427069068398850       0.123846698747141        4.83845650704733     
   4.44542949568302        3.61876344223694       0.730023833267279     
   4.46637809095052        7.78505324816567        4.45220898917483     
  0.145391438821889        4.17226111783050        5.03058767017851     
   4.29572013979651        3.74794287142441        4.74679845178911     
   2.30358813493494        1.86976944576698        2.76698319035383     
   6.72383557835135        1.89923971978368        2.72991345618496     
   2.26109243168167        5.88772559195359        2.87514232786715     
   6.79149924392918        5.79780885851269        2.77039450062574     
   2.47356748605347        1.88240198403360        6.75029294836621     
   6.46327667224652        1.78722764525534        6.80713717805192     
   2.33997750313089        5.98919399057088        6.81606702351283     
   6.33971444027912        5.80753418331637        6.79864057794196     
   2.75171529038837        1.55380678378941       0.807459377096053     
   2.10469695213536        7.71764308521455        3.48377358040185     
  0.362257524815085        1.93028322291852        2.30914116310662     
   5.97098051359515        1.33073482059501       0.686332990320790     
   6.78279958453732        7.87279776417820        3.39325817215488     
   4.17020282598162        1.76818200630836        3.01897552577693     
   2.06817493299632        6.39758137338021       0.888640450923283     
   3.29472924810008        4.32462415105017        2.20881510991083     
  0.402496895220102        5.20311378726665        3.01819890315412     
   7.11660212620158        6.09920174364890       0.805551209901852     
   6.32443330286491        3.73930491865088        2.02351959199693     
   5.09492760576049        6.52018112580883        2.60183646976319     
   2.09743006211440        2.15982847088990        4.60402963393225     
   2.70021905139374        7.69087336370213        6.59686767222050     
  6.252833604974173E-002   1.55951861737525        6.70734069103007     
   6.71936688782141        2.26743859678652        4.70146409954471     
   6.16068421575493        7.77056794014992        6.46429906764852     
   4.51741203924227        2.33941986543936        6.45128397478953     
   2.55383583315964        5.43999318507071        4.74813781715171     
   1.75812394759997        3.86925031783257        7.09974089066380     
  0.208288755282989        6.15923811283075        6.53898603609845     
   6.20909053950523        5.58193112351402        4.79725294550550     
   6.59471958505144        3.89140610201087        7.03315661546188     
   4.38967324129015        5.56479534237776        7.00130850873902     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.513940187782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.332423135704979       0.677117498133850      -0.335741901987985     
 -0.925540468455283       0.343960680864174       0.360089245985684     
  0.575511859824824      -6.090089157473456E-002   1.43240556309038     
  -1.65548169740885       0.210146763421176      -0.248017543523257     
   1.08855598815578       -1.38858964045078       -2.07144471756012     
   1.14014565758545      -0.330910154055687        1.15572451759703     
  0.334894642637985       -1.26313903510307       0.268725919652923     
  0.721355645772171       0.488759830608153       -1.26593945694453     
  0.327730987567915      -0.170769076359388       -1.78179114238198     
  -1.89416209825237      -0.731038050572898       5.128031578805772E-002
   1.48300209943494      -0.437566319873309      -0.780917289768969     
  -1.08169904247181       0.218538090819589       0.874453951002786     
 -0.678896487032167       2.858952036720855E-002 -1.905042624328623E-002
  -1.45523121580445       0.140118436327629       -1.97822165115340     
 -0.592740438475461       -3.23680958267477       0.390058167180536     
  0.837159520340477       0.885483818513311       -1.07277053616314     
 -0.429770421408229      -0.248881622254164      -0.347387002883671     
  8.436953644821883E-002  3.615582744059515E-002  -1.01284133324886     
  0.794219794752869       0.377761796891553      -0.578468597164789     
   1.52404826177484       0.621134712039718       0.222084849118560     
   2.02470743827610        1.92537969484594       9.302558792286719E-002
   1.16692807657956       8.191712254433695E-002  0.594211989048833     
  8.632184764239145E-003 -7.317064720776563E-002  0.285842296579966     
  -2.91443589093108        1.10364455845396        3.19677903186078     
  -1.74611981827403       0.406973524246377      -0.686343059050644     
 -0.597102278223179       0.433754328746207       0.171303367941341     
  0.997269013821220      -0.464565694830632        1.61888089088934     
  -1.95801303115479      -0.798226471345979       -1.03712080111169     
 -0.615406585985998       0.570723445995940        1.26069952072371     
  0.151713403262826        2.26524789447347      -0.615183886674911     
  0.857190522105612      -0.106293110312090        1.55035980754970     
  0.167645776998893       0.261079112429179      -0.267458801491292     
 -0.604128020465081      -0.824002832867137       0.616018153494026     
 -0.303945127274639       -1.26601856122235       0.596817085327067     
  0.181385865142276      -0.129247864867642       0.297942617827672     
   1.14598381511715        1.02068697867326      -0.889124654572719     
  0.288793875285038      -4.701710335189979E-002 -0.364617002197540     
  0.366667697088107       -1.04921517679048      -0.274233396613149     
  0.838081711665602       0.547082726438680       3.829081352834232E-002
  1.375773718898938E-002 -5.430583084665592E-002  0.573615447312018     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.9980017883524       -7.06120964951726        3.27429122960779     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.1490940890221        5.64830464527798       -8.28743529487791     
**************************************************
     Configuration num.    831
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.474032157589096E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25504597820312      -8.296076629972544E-002  4.157648795772420E-002
  4.921237080211234E-002   7.99459193079831       0.235380845161754     
 -4.149121222466538E-002 -4.519107632132153E-002   7.98620789874521     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.342634108073895       5.938812347393850E-003  0.758380045152759     
   4.57902787849603        7.62914047457172       0.576563413561719     
  0.131321794259973        4.11561690211403       0.572876348351849     
  0.438390094184523       0.134161566759727        4.82353099680508     
   4.44833057157701        3.61941503775315       0.739293759957613     
   4.45214528097705        7.79611365631860        4.41357438197953     
  0.136110769100980        4.19775382982982        5.00398780025309     
   4.29300191141355        3.79406799862006        4.74810800927669     
   2.29285647828580        1.87491008139745        2.78329045510070     
   6.69921246335641        1.88056455960067        2.69830508916510     
   2.25818267240175        5.90762737854383        2.86371519251365     
   6.81364849262280        5.79064368236188        2.76390358594010     
   2.49421536110838        1.88408287871627        6.72265620673151     
   6.43218914037896        1.81644318834354        6.77404011260407     
   2.31922988940713        5.98813738385806        6.79389959161620     
   6.33463347562979        5.81001839915537        6.79948012194789     
   2.79991900257367        1.59379712507386       0.756249009667001     
   2.14115207041467        7.72446731270236        3.52144590276697     
  0.374488339990744        1.91379154706666        2.28835704144789     
   5.99336320929283        1.38591767709467       0.709578432833081     
   6.78755350315116      -7.241945856565926E-002   3.15656277163543     
   4.19873815175007        1.79192856861431        3.00603124489535     
   2.11962371205788        6.31723610595293       0.940384440541187     
   3.27076841379091        4.39435458770435        2.22975806213197     
  0.367595286007929        5.20519976156795        2.95328281998238     
   7.11715013564873        6.10283668612768       0.854069582625821     
   6.31842850594745        3.71954973929141        2.00030663747685     
   5.05796974694178        6.53699339903869        2.62371115272967     
   2.10434496779474        2.13405965000201        4.59803211916875     
   2.75874924132546        7.70270414046650        6.61209526692213     
  0.116581954841505        1.50586742577999        6.74103469747662     
   6.69480052031086        2.30891349387492        4.72073502102621     
   6.14302404506101        7.77218768531450        6.46709693185867     
   4.49887061233149        2.27794712747782        6.39010249162861     
   2.55178795031821        5.35744207772483        4.74887589094818     
   1.72365673323029        3.87391308806183        7.12950061669900     
  0.232088574492461        6.14240860197507        6.51248105980129     
   6.18709085918624        5.55937699517827        4.75109019567393     
   6.55870397371872        3.89254488134090        7.05678639626731     
   4.30635064768781        5.57244142829958        7.02965988588434     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.782329282585     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.365725603893701       0.319775170103255      -0.426689261455920     
 -0.838665212787550       0.331465101324914       0.408891746494785     
  0.363185931578148      -0.103742965911962        1.93374223153426     
  -1.84631450177508       0.246032362753614      -3.661702705479677E-002
  0.485169449888401       -1.04751544514806       -1.49386413716800     
   1.38689643226071      -0.266541927765347        1.50877252219320     
  0.280615959809288       -1.25276204407073       0.150851282225128     
  0.967652664116261       0.388944741498829       -1.48306600147362     
  0.915913174151939      -7.622635195528865E-002  -2.29504081738662     
  -1.53801633751312      -0.446855320923486       0.203106236334075     
   1.47863567518846      -0.979006280962418      -0.557774455875614     
  -2.08379237767281       0.475146241726119       0.876406097921304     
 -0.925853959794019      -8.095332380897425E-003  9.630207750752667E-002
 -0.550852567151094      -0.392572758024912       -1.66980902479225     
 -0.222862947388772       -2.93462165399400       0.611237290401193     
  0.348649974993808       0.966906147106705       -1.05241205403065     
 -0.550715521237112      -0.319232562522844      -0.212280705072983     
 -7.197418965137221E-002  0.143040224896747       -1.11732733061799     
  0.582862854787589       0.476043286465976      -0.353624554391305     
   1.28635869051336       0.217834182929000      -0.304434595293837     
   1.61246329561539        1.73087038670085      -2.833303228152331E-002
  0.683627115566697       0.175305164736540       0.403754693727217     
 -0.611925880690078       0.967691096092800      -3.060533726137745E-002
  -2.07964354448986       0.113092073464889        2.58900893774023     
  -1.01569068404287       0.285158631368157      -9.799164168736509E-002
 -0.470826983756725       0.622400833028203      -0.329393380841360     
  0.974229602479415      -0.524165102884754        1.72304756377220     
  -1.29133512766144      -0.673647558637026       -1.20307057348774     
 -0.650655800052604       0.681240615821875        1.82663181782173     
 -0.224667574795423        1.90248898502537      -0.587185686044989     
  0.191898564718623       0.143944949059567        1.25701852268821     
  0.404612582943271       0.102952422187657      -0.254024031589392     
 -0.452312498623241      -0.894198970510786       0.663411589385174     
 -0.378789498448800      -0.971161455817402       0.894570117578123     
 -0.336033701441250       0.378850434474715      -6.348015214286774E-002
   1.58670391885520       0.642078655812891       -1.47059353060229     
  0.467283799062009       0.161768018638861      -0.222642697328759     
  0.659540074701846      -0.951608553209083      -4.786602613318545E-002
  0.672197730200014       0.589574301366746      -0.194598517411187     
  0.428096753398672      -0.255967436032212       0.392162373484976     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.2665565386591       -1.43490934926603       0.782786978258557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2492289826071        8.84057057929347       -8.01113236717237     
**************************************************
     Configuration num.    832
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.474032157589096E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25243673092558      -8.358340246885901E-002  4.054664292290867E-002
  4.925849914617111E-002   7.99785399953466       0.230428499203140     
 -4.146983808498264E-002 -4.516779620184713E-002   7.98209381496679     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.358009316124033       1.721454897320847E-002  0.760283805515779     
   4.57950336559695        7.63033098955859       0.567140825252717     
  0.129758321323342        4.11828265402032       0.556112754523700     
  0.447339132000331       0.144635853248171        4.80848131986648     
   4.45044434015296        3.61968957166552       0.746296962859878     
   4.44010433721384        7.80809491928914        4.37853587336051     
  0.127459878029820        4.22121727756335        4.97793682717866     
   4.29041004534310        3.84160898502956        4.74740349696353     
   2.28402160919630        1.87801030653361        2.79192346218808     
   6.66872136811554        1.86102063353978        2.67139981616113     
   2.26097187370260        5.92417223391774        2.85052374473574     
   6.82757656172573        5.78894880112408        2.75977263254639     
   2.51072189524451        1.88390399937867        6.69589816247163     
   6.39995417263924        1.84591001275610        6.73314193690903     
   2.29716665842360        5.97493838310964        6.77394486769456     
   6.33193791145721        5.81795354603917        6.79388501253561     
   2.84501548459209        1.62909208857789       0.704705260750257     
   2.17391055945471        7.72523506028561        3.53983209864980     
  0.402166731754195        1.90769391258233        2.25932013581310     
   6.03266280917861        1.44641299387429       0.726599171147997     
   6.86806308065998       5.928740904217162E-005   3.15712496488215     
   4.23480818233207        1.81755285493136        2.99479548270260     
   2.15822247225828        6.25138867037495       0.993757077391930     
   3.21779044901236        4.46383990949667        2.28332748708145     
  0.323344644510427        5.21092688864083        2.88498784419311     
   7.11218568645066        6.12096537031025       0.901167203162373     
   6.32179450112854        3.69732876581182        1.99989303088404     
   5.00105221180936        6.54636636372154        2.62753136969760     
   2.10047148536880        2.12508221477263        4.61709533996266     
   2.81125073042586        7.74919358058379        6.62014383263741     
  0.167815011001660        1.44846154900415        6.79592084982926     
   6.67842136264355        2.35884069399989        4.73477590336340     
   6.11621902385609        7.76977451581142        6.48305067946047     
   4.47117573105148        2.20493466640926        6.34288427221483     
   2.54550164272348        5.27983999176398        4.75067417221755     
   1.71330896467531        3.89695838679441        7.13707914640302     
  0.266779921367812        6.12557692951231        6.48213688333925     
   6.17960197418388        5.51863528081132        4.70150802747612     
   6.53909989178287        3.90033774435981        7.07710186269019     
   4.22666116177362        5.57625817263078        7.06724591044471     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.954243376516     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.338551523162392       0.116951346178266      -0.454991571258096     
 -0.802410985269675       0.465183286529960       0.326880650425057     
  0.234058559300114      -0.192243396550243        2.28833106889030     
  -1.78706890080179       0.349660532289886       0.241095925575853     
 -5.766386225064084E-002 -0.547308827866783      -0.627829897728675     
   1.51455109377994      -0.140550350152621        1.90253884015488     
  0.370062218675727       -1.31263988918204      -3.729725987708639E-002
   1.08706590838569       4.812898058713121E-002  -1.52668112563251     
   1.35913980726192       9.037267547725814E-002  -2.25815377784472     
  -1.03087604694084       0.204190740993830       0.269710898735000     
   1.05452221349772       -1.05860990777655       9.060251953073967E-002
  -3.07501721110373       0.768507303710658       0.869510896994745     
  -1.16398155921444      -0.123435924991225       0.193472472677140     
  0.102185080980344      -0.758548044544087       -1.17618313838000     
  0.238338776064329       -1.97752659703336       0.694210185488415     
  9.361745245758496E-002  0.992988001462050      -0.990109648023208     
 -0.565370231170695      -0.299724413323498      -0.175439028453756     
 -0.267512936214174       0.440500972332216       -1.08299647557671     
  0.337707328738245       0.642262835819447      -0.118632414184370     
  0.897542937904050      -0.228714545607523      -0.766379439479752     
  0.951007569181963       0.807079839076392      -7.991273750811258E-002
  0.208318362872224       0.207682742045233       0.237523632278193     
  -1.01666788609019        1.78986710497372      -0.767711481351586     
 -0.670449357620591       -1.65297093323539        1.51324296096494     
 -0.118090237556944       0.135513276895569       0.504172390373978     
 -0.420588901827313       0.673596886727137       -1.02638759447659     
  0.704952445969224      -0.348010080190720        1.60791992035133     
 -0.502259747466151      -0.517606766983279       -1.15873652027489     
 -0.618987282294184       0.643925515111606        1.83238598679653     
 -0.652524099324731       0.955172046809157      -0.507377665517749     
 -6.281148014258138E-002  0.339796199803863       0.750300873048630     
  0.533628954695793      -0.139602421982164      -0.169006559005040     
 -0.282276622792184       -1.06044168712665       0.527748344851252     
 -0.379038363414874      -0.427043900366600       0.952873597496445     
 -0.794168910832593       0.876802648659202      -0.238496934730755     
   1.78766877213675       0.193149075873884       -1.69732254234071     
  0.398499828302071       0.392360678170392      -8.554455397213466E-002
  0.835080629556486      -0.630418127691300       0.331640321121024     
  0.414149800460435       0.685600513518310      -0.357701722478560     
  0.813537606117512      -0.455113525516105       0.178084995720534     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.6002460789300        6.38108807331914        1.19097574962245     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7894536993778        10.1899192769223       -8.69521962545764     
**************************************************
     Configuration num.    833
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.474032157589096E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24876309815491      -8.392327938791562E-002  3.890499871888538E-002
  4.928604984631257E-002   8.00054078790605       0.228373432601173     
 -4.144987101639989E-002 -4.514604862514646E-002   7.97825056353398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.373993976092715       3.078606960834105E-002  0.760871321800504     
   4.57791024831594        7.63180998689827       0.561652557687193     
  0.128862794953113        4.12016465698011       0.544834981207488     
  0.453464290453981       0.155389495626859        4.79551477501750     
   4.45020572943323        3.61767642002181       0.754114252271102     
   4.42936522549955        7.81839500347111        4.35001418759336     
  0.118887553213765        4.24150121515434        4.95370360867939     
   4.29099603192268        3.88945381100960        4.74582459121065     
   2.28234429597501        1.87633599053456        2.79017738345737     
   6.63020062844155        1.84149732272990        2.64783873765232     
   2.26971206317735        5.93765610916809        2.83984576329881     
   6.82633003231609        5.79084600914624        2.76062520302291     
   2.52121062122383        1.88427471744223        6.66979265951940     
   6.36338664730467        1.87162937333274        6.68833245665302     
   2.27444604780189        5.95149313275756        6.76001759493469     
   6.32879013142595        5.83063371489226        6.78493691145485     
   2.87990974260497        1.66285993046814       0.655038989635538     
   2.20621728607422        7.72554744048018        3.54341923816448     
  0.443606336944178        1.90920106394151        2.22786292157227     
   6.08594208583008        1.50873060306587       0.727954500149571     
   6.96757515960069       8.201682877612901E-002   3.15355183694196     
   4.27259415529883        1.84380566971698        2.98692147151438     
   2.17925197609065        6.21355392654148        1.03529452273662     
   3.15249236527273        4.50631602541499        2.35485423105697     
  0.285447429471879        5.21856324383893        2.82552758275864     
   7.10129368017910        6.15014287150607       0.941827264963798     
   6.33485781875430        3.67237079872777        2.02650848001682     
   4.93760739813303        6.54546841715927        2.61902039095438     
   2.08033261266742        2.13336553487591        4.65795377609980     
   2.85589786058444        7.81182862768515        6.62659666791857     
  0.215698360763569        1.39138470046340        6.86128811915161     
   6.67359951879669        2.40794619583586        4.74144667811899     
   6.08082409853400        7.76421032320790        6.51076223034434     
   4.43471371332925        2.12891174010489        6.31387473545928     
   2.52455356484460        5.21683056259374        4.74845514797307     
   1.72845300095747        3.92640268573025        7.12165142170536     
  0.312370580087628        6.11335962404328        6.45343057049265     
   6.18134998333190        5.46415322493272        4.65081811835947     
   6.52672642717715        3.91083710773299        7.09530628610500     
   4.15293436095120        5.57404993696964        7.10548918667767     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.660187941059     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.297038878273118       1.410112883404733E-002 -0.399397019511920     
 -0.824045288400839       0.728940135147360       9.815088633675954E-002
  0.281154981387258      -0.348512044748860        2.36260979220866     
  -1.50025619912999       0.545799738387079       0.564370058514615     
 -0.258977682544067      -0.214775583737095      -4.290882707370206E-002
   1.53147706602574       0.101121336931542        2.31805528029757     
  0.561642656719285       -1.50907115256884      -0.212607535197836     
   1.02267984422298      -0.531939952746604       -1.39133465519397     
   1.58784732495766       0.329242317383426       -1.80047234900444     
 -0.517223705402541        1.23624694478299       0.291535432951844     
  0.217904909066820      -0.519924292424752       0.998538494293358     
  -3.64400853260699       0.882654049484055       0.738237860562216     
  -1.42992451733529      -0.242160811609013       0.299273548996461     
  0.611167253986003      -0.941070623084130      -0.683583723589559     
  0.663123816080358       -1.05748547234253       0.706093216897186     
 -2.701475636713330E-003  0.894167449321997      -0.826214882477628     
 -0.488516571913755      -0.293912473842597       5.490093457684492E-003
 -0.446143162085074       0.727182478060405      -0.990561092079809     
  0.134518517094757       0.856727557495300       6.868547722706099E-002
  0.413581186598305      -0.681345943706933       -1.02133611603429     
  0.223272715095495      -0.616290273504859      -8.799038404891241E-003
 -0.171661333134099       0.138178401342318       0.159904948166231     
  -1.16213261298821        2.24196230561822       -1.67900357949249     
  0.776347910556436       -3.57923522442375       0.447031693809006     
  0.655271913628401       3.991364662065655E-002  0.950666751885907     
 -0.456198188579942       0.598185163984727       -1.64663762536691     
  0.307849463338075       4.611130042588422E-002   1.30385543280147     
  0.129591220726416      -0.392237501194461      -0.961277546248381     
 -0.553645761820240       0.482623983823064        1.22788386441494     
 -0.963919397436971      -9.506951577889770E-002 -0.498756645642691     
 -0.105124314871906       0.558952275286399       0.100993371860450     
  0.510600845418995      -0.414444878771293      -0.102058851605145     
 -6.942390083966279E-002  -1.24687372360923       0.263369552201855     
 -0.189589138809745       0.252730206339045       0.729251883705506     
  -1.05367660290647        1.39022215396169      -0.151511477859684     
   1.59304500089178      -0.149843218186790       -1.47328345736752     
 -8.316699832936987E-002  0.595181437163353       2.568116057365756E-002
  0.899365038912837      -0.122064525722503       0.726244258519423     
  0.169960549104848       0.853517907930152      -0.460080261682208     
   1.32371309942390      -0.598903297753400      -2.413644416495299E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.9981643812457        18.7059313313198        7.14870993500196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.38997579036376        8.72892937456240       -9.25965868281916     
**************************************************
     Configuration num.    834
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.474032157589096E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24669122251717      -8.312256563060237E-002  3.814647682377986E-002
  4.932163157027531E-002   8.00437430699466       0.226163727907554     
 -4.142712679266396E-002 -4.512127624808126E-002   7.97387276665963     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.390177613388603       4.595253407627450E-002  0.760892780754591     
   4.57593429954649        7.63735249885820       0.556598138382230     
  0.128532894157489        4.12138014659510       0.537047358538362     
  0.456423191130775       0.166475926763342        4.78456276342448     
   4.44808994851902        3.61674769915234       0.761500656302858     
   4.41964785526455        7.83014958284257        4.32588539404823     
  0.110830642231477        4.25950677097446        4.93000128943774     
   4.29239620377882        3.93814090184537        4.74262836721896     
   2.28811759443076        1.87514065746116        2.78125355898533     
   6.58946137501641        1.82748933763944        2.62442101924220     
   2.28253388592516        5.95243813204187        2.83217815355794     
   6.80866054855438        5.79899293880124        2.76478166523807     
   2.52518555553293        1.88297689455928        6.64620407992931     
   6.32932454261203        1.89386828204309        6.64218595983772     
   2.25680205979448        5.92314600566250        6.75043399879973     
   6.32432681069622        5.84921896577031        6.77082889187974     
   2.90445080431779        1.69515942836447       0.611572664012816     
   2.23334546201032        7.73809773201155        3.52913822846545     
  0.490168578759016        1.91781473820340        2.19689508853116     
   6.15202491457448        1.56146957928025       0.715964788281736     
   7.08066293656487       0.154826726209444        3.14549556898763     
   4.30908405710498        1.87539043373971        2.98312297206865     
   2.18004516871804        6.20966223376976        1.04491162420085     
   3.09499100380352        4.49956610893645        2.43328440760601     
  0.258703365152556        5.22515509080605        2.78188958062361     
   7.08402850141516        6.19247631804156       0.968409777897846     
   6.35809251882551        3.64928236900263        2.07039159764176     
   4.87518489546290        6.53930180303695        2.59410422288302     
   2.04957504524695        2.15463783013737        4.71337049465690     
   2.88510313471299        7.87362720213403        6.62335668927464     
  0.264308193179265        1.33556662014547        6.92431940442422     
   6.67912256654781        2.45460810477436        4.74267134844143     
   6.04923366420574        7.75337894137838        6.54085595606785     
   4.39777724225208        2.06217955868295        6.29258192966510     
   2.48248834190407        5.17374055914869        4.73748210347253     
   1.76594397950014        3.96127397522087        7.08572671751089     
  0.359835089810052        6.10915673330097        6.42888237425449     
   6.19697141543765        5.40571153331129        4.60502992814109     
   6.51540898301674        3.92923154331072        7.10354622292484     
   4.09737569634706        5.56600752256899        7.14116813218489     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.125213900646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.223680050914748      -0.283671251559128      -0.136685912660187     
 -0.835978216307776       0.898704038863028      -0.161187986596299     
  0.346333764936989      -0.399852069974120        2.31194317603705     
  -1.10618334332135       0.638543419989386       0.850933432795300     
 -0.210730163416702       2.310114932907944E-002  0.315032790424678     
   1.48891095853487       0.333412971130622        2.57114995285662     
  0.748204156491633       -1.65840201455803      -0.410574032640883     
  0.826517063993566       -1.03991849614379       -1.24321605659051     
   1.62276374060061       0.641496253226222       -1.22828327022213     
 -0.118288679492082        2.15530448420467       0.361255271270625     
 -0.392186808562221      -3.221421442720761E-002   1.40173915321092     
  -3.48104038545147       0.777500655824282       0.377830733487247     
  -1.66642058662243      -0.352880758314477       0.438555244968687     
  0.904866557256208      -0.978737296329533      -0.251164263578637     
  0.954418406781570      -0.442976872157981       0.708281331032246     
  5.030281509562482E-002  0.611705854458334      -0.510163399453049     
 -0.359131777846713      -0.301676678230160       0.215202124454180     
 -0.537784262293309       0.909308532015547      -0.818114515187335     
 -5.191445138124481E-002   1.12996133995561       0.153673659335960     
 -3.817221735346581E-002 -0.962516896913737       -1.11042078450678     
 -0.448384991433341       -1.83762857860811       8.498056168024559E-002
 -0.335319622050048      -9.629377340777732E-002  0.127306963350292     
  -1.01957065164426        2.15273640322415       -2.04504297176682     
   1.56813349051205       -4.66724921584017      -0.392681388675639     
  0.981603700959493       4.999005260507264E-002   1.14409379387302     
 -0.511172820245632       0.394620042279739       -1.91673902121758     
 -0.139079241171435       0.447059121067885       0.827440328261848     
  0.493729131883924      -0.276324400529951      -0.552627560507172     
 -0.434358222400552       0.240567650703480       0.417757451582785     
  -1.02066870246173      -0.695192798601478      -0.558187079286656     
 -5.483785654044303E-002  0.951173014158780      -0.667801080981200     
  0.351500647189642      -0.762543246426265      -7.590984840600033E-002
  9.153946193555892E-002 -0.858466833699878      -0.105253527323764     
  9.233781286263705E-002  0.828724089882693       0.456336842095726     
 -0.965040369115428        1.87552986670448       5.322716783717445E-002
   1.17690124182437      -0.645314994775405      -0.965161283568901     
 -0.697229916868447       0.739842295079846       8.415620679498138E-002
  0.759904899635596       0.444372003971706       0.983390376704073     
  3.976822714201754E-002  0.600191756276324      -0.483555453583711     
   1.70057697102797      -0.582375590147189      -0.245733391202463     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.34446763291982        30.2893543558927        15.4874046670042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.98986905047341        4.13538771167875       -8.89412732674982     
**************************************************
     Configuration num.    835
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.474032157589096E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24612684716203      -8.440175634989151E-002  3.642998857865292E-002
  4.937259619549116E-002   8.01069151540973       0.224008924077888     
 -4.139265013525238E-002 -4.508372522987925E-002   7.96723671678752     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.407196842861230       5.958425020186416E-002  0.761592777495683     
   4.57361399302131        7.64524473186858       0.549592541381070     
  0.128889215756670        4.12259643860128       0.532584511623212     
  0.458949558271294       0.178130031631360        4.77387537124584     
   4.44607779714260        3.61578813582465       0.768994892359582     
   4.41195186427680        7.84579825970048        4.30549775475112     
  0.103568595995686        4.27537524309984        4.90567277067051     
   4.29660457940513        3.98616836235980        4.73400231913021     
   2.30218371244166        1.87836543100603        2.76500596243270     
   6.54832543150661        1.81954623371381        2.59938115697410     
   2.29431216668065        5.96928386132899        2.82495901536517     
   6.77546572829074        5.81011405491150        2.76905095209372     
   2.52356818119344        1.88084053355348        6.62265006581053     
   6.29983988107340        1.90963590355849        6.59418495141250     
   2.24514232030605        5.89139289718303        6.74316584338094     
   6.31899683671850        5.86701865662813        6.74927658909173     
   2.91995116318925        1.72205377983310       0.575944328512917     
   2.24895402145013        7.76717183484149        3.49874557428283     
  0.542799172097066        1.94216407434146        2.16241417905224     
   6.22068450321802        1.60131276916323       0.685710006812173     
   7.19006367694972       0.198542228154131        3.13314149179908     
   4.33379334323553        1.90436535154081        2.97978272778539     
   2.16361782510632        6.24195281387137        1.02235000811866     
   3.05458207636041        4.43345449494035        2.50687349779550     
  0.255871770376054        5.24152405235334        2.75484668313129     
   7.05768794924228        6.24756921451342       0.972039293100281     
   6.38215099634387        3.64216909699262        2.12395107092285     
   4.82199457529198        6.53185787760275        2.55671640001699     
   2.00723623371915        2.18166725315016        4.76784898129314     
   2.89451574763369        7.91705192267276        6.60903166241073     
  0.313719952099766        1.29160769953161        6.98008661384883     
   6.69336475032404        2.49145113751416        4.73791276831469     
   6.01937502926493        7.74163327832324        6.56149944127038     
   4.36727372169521        2.01011355609643        6.27193901777292     
   2.42448158324780        5.15835877309858        4.72892443393456     
   1.81997029254860        3.99510900237120        7.03742423010774     
  0.397445459422936        6.11496700465328        6.40464923574603     
   6.21938132648289        5.35356475745646        4.57173309099872     
   6.50582970074179        3.95609562051171        7.09646503801806     
   4.06900697145725        5.55010380222534        7.17029840640856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.844348209110     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.104501428638599      -0.678195539461914       0.325526928351306     
 -0.814318368986019        1.01622485995781      -0.465928455355827     
  0.367682788323444      -0.386404898427177        2.19100113169330     
 -0.743088158178887       0.647416759588480        1.16232748509016     
 -0.102304030255910       0.167849556042019       0.405624295588161     
   1.37475831389647       0.531017069580046        2.69497859323577     
  0.918964581837206       -1.78127864433648      -0.545946346554246     
  0.477126590194296       -1.46892012568145       -1.06495442641636     
   1.54401193312082       0.990326045034817      -0.829008112886143     
  0.297393111504134        2.40838372006289       0.532947806871825     
 -0.302378684030198      -0.610629956323331       0.973016188232152     
  -2.57611664494941       0.603158137648678      -0.320760454221704     
  -1.79277220872715      -0.508606551860179       0.669890646117929     
   1.07188401121951      -0.929866442680107       0.110533820444395     
   1.21953925981589       0.101283970450652       0.704350240160553     
  0.153701066821092       0.323475641602112      -0.163209413412372     
 -0.193957556270869      -0.323688387248233       0.374446475390948     
 -0.453588083457308       0.857735636183628      -0.700263226408029     
 -0.222744042345166        1.35007162080148       0.180576258099003     
 -0.406039191725438       -1.00013599462457      -0.913228184478086     
  -1.11096639007600       -2.21736223276848      -4.018314931676256E-002
 -0.346445198146354      -0.425598659671623       0.143253277117742     
 -0.643419192886940        1.60302161851800       -1.55688579395998     
   1.29508783835429       -3.90493508242943      -0.765953550704131     
  0.640891737907411       0.241668142798068        1.08580240949777     
 -0.588505448846098       4.647932517882811E-002  -1.69421135641322     
 -0.466244736015439       0.655967126506844       0.318525596108513     
  0.642939709805538      -0.273655389935176       2.673879869751360E-002
 -0.290934770605264       6.523783375361358E-003 -0.300883485784548     
 -0.940545838845697      -0.926631763188342      -0.648053082738266     
  2.123196242102479E-002   1.47231966138346       -1.52881958327998     
  0.115261105713175       -1.11045282110199      -0.128566059974788     
  0.174832529778750      -0.405831759443626      -0.487809063696294     
  0.326085073101030        1.25082802403553       0.150735457237489     
 -0.474189089904858        2.22207110215128       5.059542263391480E-002
  0.611432335674932       -1.20855795110515      -0.330163895400849     
  -1.25116254192180       0.784838041613091       0.137581825965384     
  0.433258176934575       0.976798396619440        1.11363753108587     
  5.120919472113186E-002  0.295223277863004      -0.392043064310733     
   1.86347964236669      -0.428813652440843      -0.458109073833493     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.67488506160169        31.6262005232395        19.6716431833678     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.62694508953575       -1.17081272267643       -8.25552057797642     
**************************************************
     Configuration num.    836
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.525018642706777E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04010741219872       5.606039762079248E-002 -5.436359320581217E-002
  4.956462285263692E-002   7.84699652924926      -1.332284420026751E-002
 -4.208739238970903E-002 -4.584041920226398E-002   8.10096036070428     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.31789813844768        1.61728238625785        2.45413168216166     
  0.344164217305696        1.73683495833332        2.67224365426375     
   4.44908886847818        5.50962924710838        2.38703543762280     
   4.53421332225309        1.98631519743485        6.49685421208773     
  0.530974789775672        6.10178109185866        2.45759583476931     
  0.412399241231511        2.23970858478204        6.79547329572465     
   4.21928217840478        5.81477668057346        6.49875429227455     
  0.121247974759404        6.19317257987948        6.78347897985304     
   6.46666895045983        3.87249429110207        4.68191900311792     
   2.37558023838087        3.77922461922118        4.28803549037508     
   6.25620628642024        7.82606465528608        4.55719525206858     
   2.48337383521356        7.75422367645880        4.60249754058015     
   6.50432246417915        3.79793037637873       0.626570736248091     
   2.53316091150886        3.94708752133947       0.467298163717125     
   6.27527098263934       9.967530127965309E-002  0.729423907581232     
   2.40415894248498       0.110581144295047       0.350270043591449     
   6.87576983661904        4.06027335806126        2.84922446217043     
   6.17149396497360        1.92690773210228        4.19307613333892     
   4.32226504298196        3.86549773590908        4.15319581534201     
   2.47387613456061        4.52107915504143        2.30478039557299     
   2.68487071660579        1.76424835740635        4.26692028723607     
  0.274530230215475        3.49249274854095        4.85819292843688     
   5.91376764667365        7.63689670184837        2.56882827252158     
   6.30184673103267        5.81541019202746        4.93022752970397     
   4.12011727717501        7.65502399386151        5.36652996243636     
   2.77390608577172        7.45450679777638        2.10548369733888     
   1.91603513919510        5.92854772540151        4.79281832188114     
  0.756643603798110        7.61425992346602        3.97214551733166     
   6.21769713039549        3.47966815032776        6.54356606937925     
   6.78350277649240        1.92015504020873       0.826644886738400     
   4.66332715403647        3.71745150684893        1.03026475559365     
   2.74619145599992        3.45281088213195        6.54083865652176     
   2.13121038713901        2.12223021923117        1.00227936512278     
  0.170033005358453        4.14777927394144       0.249310581906773     
   6.54059657751936       0.290939673883978        6.39087438294248     
   6.42511940249535        6.00296032178804       0.601637143729646     
   4.45547027699047       0.541492605978274       3.499269505586838E-002
   1.52616370323291       0.153375546354045        6.49727898143808     
   2.64050441519661        5.84300476292394      -1.274356242030667E-002
  0.316725068852419        7.70519423026917       0.826783533766139     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.748190621292     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.333472358987861        1.56840985991490       0.386697622236736     
 -7.308271625142196E-002   1.29668351132499       0.362093768136621     
   1.76610646703379        1.61838778553697        1.03745777205521     
 -0.481833043467515      -0.453480940557881       -1.48106212822381     
 -0.176968418047720       -3.12389407074936      -0.103778776827208     
 -0.143983396143031      -0.949097485414112       0.106502514927469     
  0.518850879725954       -1.32018405750288      -0.183539570957133     
  0.239185281334076      -0.471636083702644      -0.686034592770304     
 -0.524160305398987      -0.203034848882995       -2.65849476219981     
 -0.422221111651617       0.773113404737123        1.61285534341169     
  0.123374498967345      -0.284869980477764      -0.386612118112229     
  -2.04175610030552      -0.571637395086253      -5.800750497595054E-002
 -0.763129276645274        1.88298212401540       0.618462955223330     
 -0.663523070341806      -6.353139706650852E-002 -0.570558129132773     
   1.32879719003994       -1.02576405282761       -2.46128565823707     
 -0.752383396492169      -0.653596325271294      -0.436612327000195     
 -0.169685524508637       0.619592614189646      -0.812284626552966     
 -4.578901973970873E-003 -0.655731717495129       0.310777039964187     
   1.07398407948803       0.682046137336751       0.715422017478537     
  -2.13341826458926      -0.910972263658372       0.339110868868243     
 -0.451388572575637       0.167016191707541      -0.915739443308063     
   1.29186401676440      -3.396774768230061E-002  7.505853987444074E-002
 -0.116082156364808      -8.615358459569190E-003   2.23146412208957     
  0.372068525503030       7.326830841845559E-002  0.272159003058758     
   1.62853760746723       0.365432272225614      -0.949424180539538     
  0.668674123020340       0.618133082460150        1.07156200010149     
   2.07608639168478       -2.30899203734781       0.693840173058438     
  -3.05344420270515        3.20964246296343      -0.655690393408314     
  6.162948927781101E-002   1.03169491074951       0.140048144709379     
 -0.316130325211246       9.792258028362834E-002  9.755518354128614E-002
 -0.492267394164927       -1.05901115880334       -1.20443015953516     
 -0.758654623360229       0.695055247987410        1.50063916600064     
  3.052597451088775E-002 -0.315969740454680      -0.416501017678928     
   2.34833864419519       6.765909980636936E-002 -0.412958292315991     
   1.07572079718486      -3.538281424387867E-002  0.666545079446464     
  -1.24654178290337      -0.260802200807501      -0.978509451972035     
 -0.624359748786688       -1.14254877296732        1.50117945956038     
   1.02826331241133       0.768234962151489        1.88874763454442     
 -0.237005332883319       0.107000401863760      -7.376515895343527E-002
  0.339772718279704       0.221726866752288      -0.188233474636939     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.0801921287466        56.8981863179854        31.8269378583872     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.6185219124919      -0.277206449462190        2.35989729221611     
**************************************************
     Configuration num.    837
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.525018642706777E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05104804513537       3.978889719782474E-002 -3.710295050308840E-002
  4.971644880821511E-002   7.85675857946396      -3.081441126975203E-002
 -4.209487170445678E-002 -4.584856546421483E-002   8.10239997548820     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.31339451501035        1.61918213569721        2.47464707446878     
  0.339814308965903        1.72161660986147        2.70195801279477     
   4.44039306726720        5.50501052656347        2.38234327663144     
   4.55455206530152        1.99227877815804        6.53086157342770     
  0.544591168027257        6.10363283235487        2.43399134088983     
  0.429038376640207        2.24964740453439        6.79040616469825     
   4.25131449987786        5.83667632891079        6.48834607038840     
  0.114966055617770        6.21724057922908        6.77291172886616     
   6.47613482912683        3.83744004290913        4.69857772821134     
   2.40525712770772        3.78008110974893        4.29308406916678     
   6.28623754395093        7.83744879014357        4.58330807336791     
   2.49970416660566        7.78719909974090        4.57751777697561     
   6.51973326488867        3.78598631321591       0.603127530347248     
   2.55765059699320        3.92757531327938       0.461162183811219     
   6.29312595127580       9.518426134532978E-002  0.722904213227499     
   2.40024291139243       0.109276065368383       0.360008603335043     
   6.92722548164679        4.00323687469119        2.83937328315438     
   6.16147168345724        1.90214072108771        4.23333270904838     
   4.26104071191424        3.79975265251189        4.08608796423679     
   2.40081779811344        4.53206282032492        2.32244849450039     
   2.71455066346660        1.68559456083902        4.25202544267267     
  0.299725136886887        3.47111785500450        4.87054156375087     
   5.92148017782606        7.64524347002053        2.61954238583687     
   6.32370084245357        5.77559141617895        4.95054434200978     
   4.18965740747233        7.65931240639257        5.37427022671644     
   2.76209427313236        7.47989018245745        2.01944767066946     
   1.88772638418216        6.00654982580072        4.74191788516343     
  0.764482420382737        7.64710924926241        3.95631753544259     
   6.23820079011426        3.51908994353235        6.52179119320093     
   6.81914597939196        1.86409461072776       0.845617067008113     
   4.65405469483370        3.70279760683568        1.01106049908068     
   2.73013525212809        3.44793913098004        6.55857640577723     
   2.16640345387572        2.08444934591409        1.03232395351122     
  0.229159752760723        4.18894870247828       0.162339481523711     
   6.52614234658436       0.243135766528327        6.37695148159379     
   6.38232268457126        6.02748939984087       0.693748746464088     
   4.43809933101450       0.484427604373594       5.275871166846592E-002
   1.51221059522656       0.169041206265571        6.52374196195908     
   2.53818921753163        5.77134871822410        8.06497016552776     
  0.275043062930187        7.68995126976668       0.776500426599415     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.315887137251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.165074251034182E-002   1.18558342564334       0.202624392009912     
 -0.100139283252058        1.45101406735921       0.145016229693331     
   1.59907795292989        1.69641377868212       0.877212270030997     
 -0.611434257927922      -0.836736078186372       -1.28554551726218     
 -0.450299097278269       -2.88074955256992      -3.816471988307519E-003
 -2.285027506054281E-002  -1.02278845659713       0.192886557084466     
  0.181748613341353       -1.10315907677191       0.295408708022339     
  0.573645829606813      -0.700155342056554      -0.740284795018950     
  0.143975431400447       6.491254127611851E-002  -3.27543799579991     
  -1.41363953234340       0.513515513129841        1.53674523075451     
 -0.242781233628858      -0.734821761080794       -1.51105866921062     
  -1.51529548591877       -1.73095473093369       0.750899508316710     
  6.414450430144762E-002   1.80589929350691       0.799304167003914     
  -1.15126742617431       0.111494248021795      -0.298117076043980     
  0.793883338179830       -1.51474655085182       -1.52875529287474     
 -0.984017147810604      -0.558508612074907       -1.41524366559618     
 -0.358329986820118       0.567545226757859      -0.657592390099708     
  4.541148833215895E-002 -0.360070132615023       0.429019640841066     
   1.84400430820357       0.844667311218872       0.715795397406742     
  -1.31261334160595      -0.975969583710464       9.978103181598565E-002
 -0.389399735829170        1.87160224505654      -0.873349164163728     
   1.22601041890122       6.537620336883735E-003 -0.224315060205601     
 -0.160640564471530       6.323217957850021E-002   1.63075117881297     
  0.170025708049768       0.266277018772334       9.840728467976229E-002
  0.479506331595205       0.484209362635532       -1.31887891525188     
  0.811693627744388       7.397674387345629E-002   2.17780774933188     
   2.36829417925034       -3.17998449018346       0.942645270826800     
  -3.21857507090763        3.36599032961821      -0.865247991395274     
 -0.307598038062842       0.608204077375178       0.881784221400542     
 -0.464945053211769        1.44666832670011      -0.196944647548881     
 -0.136799077094264      -0.926637628701079       -1.18559854097039     
 -0.334948395332893       0.416936301490433        1.02910865142629     
 -8.507794800696854E-002  2.471789966213893E-002 -0.524956489303937     
  0.901732416769639      -0.206194014400091       0.110655907682211     
   1.25342290461236       0.326000354767804        1.71144963319863     
  -1.10169195724490      -0.995632140122363       -1.31962877435503     
 -0.180018243430167      -0.736242554265954        1.10358259326607     
   1.23925268665271       0.761473577701748        1.72377836973266     
  0.225506193115702       0.332015085393184      -0.221654429111019     
  0.584817259955523       0.182949264849121      -2.666196765660877E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.5071354710693        66.2422119916700        38.6764413687115     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1691578913760       -2.07386300694669        3.64286414508837     
**************************************************
     Configuration num.    838
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.525018642706777E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06380245469119       2.084763213532205E-002 -2.079423387373232E-002
  4.991804400495705E-002   7.86962181968420      -5.416064226643968E-002
 -4.211559964320037E-002 -4.587114175957543E-002   8.10638967883206     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.31263158864212        1.62184747711308        2.49164245894089     
  0.335062477005003        1.70856261327687        2.73029583443056     
   4.43486230285461        5.50448506218580        2.37800361955244     
   4.57504432008810        1.99519459816072        6.56232855323355     
  0.555784464693908        6.10261638199977        2.40629845786186     
  0.445357683644518        2.25810606808512        6.78747452847735     
   4.28322803227533        5.85904205460758        6.47492302372065     
  0.108491441031360        6.24063302684189        6.75813753643583     
   6.48887343244277        3.80289592676675        4.70314581301864     
   2.43017810306150        3.78652010879324        4.29968288933022     
   6.31766895782210        7.84624852366723        4.59909127757014     
   2.50764044302364        7.81316603849329        4.55263100025572     
   6.53607404832692        3.78260032369348       0.579333098939897     
   2.57683175396334        3.90765763692214       0.451469781611767     
   6.31637175855192       8.032252099923372E-002  0.709661962523278     
   2.39144835335059       0.105029258840966       0.365338808449117     
   6.96610531661882        3.95765122004992        2.81161640049564     
   6.14875393328562        1.86907414888926        4.27495123597726     
   4.21783288905735        3.74719558362024        4.02565429422611     
   2.30374250790734        4.53187450683784        2.33648102355233     
   2.74452659797078        1.62997351108901        4.22193101708007     
  0.349568806537676        3.44982693527150        4.88931098714606     
   5.92972835230432        7.65424143089818        2.68700645771793     
   6.34993281647099        5.74526955968911        4.97002723722933     
   4.27733944037073        7.67147212209255        5.35952194453102     
   2.76221135684005        7.50351381618809        1.95575905560056     
   1.88335635253654        6.04646923150678        4.69923240464270     
  0.729752651283202        7.72037607680800        3.92010408411729     
   6.25376808703580        3.57357259652104        6.51770913777120     
   6.85287267903334        1.82084663220407       0.860499819809179     
   4.64212703781217        3.67354054434931       0.976833377909855     
   2.71116051603304        3.45642163041528        6.59104945353075     
   2.19883245306095        2.04611524041512        1.05880005373283     
  0.308910807514225        4.22984643237679       7.432511781252681E-002
   6.53468324679107       0.194644301270791        6.38753418490808     
   6.32343182481007        6.04003297517410       0.765827352632955     
   4.41729787978931       0.417117758504468       8.073845686054976E-002
   1.51755889723693       0.196621751162143        6.57859882974552     
   2.48429215373093        5.75348698972054        8.03748474096208     
  0.245191150098987        7.68064183608024       0.719665150438066     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.026662830911     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.428541603641553       0.774285454359870      -0.157672171447619     
 -0.140269051225215        1.84529168029445      -0.300263713317207     
   1.31500752765896        1.60619262777583       0.553986829483391     
 -0.656150684476032       -1.09000733738705      -0.948351524174885     
 -0.750721753013707       -2.46303894698699       6.665914535041377E-002
 -5.198677349272558E-002 -0.985819233483655       0.422473309965842     
 -5.073036656739783E-002 -0.925981574763445       0.737776664417358     
  0.953380463183475      -0.993598282637484      -0.782546577515063     
  0.690407475339080       0.333800386118454       -3.44281935477882     
  -2.46000725347190       0.350670350471008        1.49478434996227     
 -0.440527704607853       -1.06428348874148       -2.22719008905745     
  -1.45832233059159       -2.83685213366878        1.29588721771155     
  0.631012432781071        1.62920505328796       0.896945257139579     
  -1.60743089781890       0.364793349297464      -2.224335842502793E-003
  0.213154088687513       -1.70835134275299      -0.738049797809301     
  -1.08337642466575      -0.414471045314756       -2.10516549022856     
 -0.490150861756177       0.511069455799915      -0.279347822348958     
  0.121184079013461       0.228440057861624       0.573644130389251     
   2.42440132947279       0.999906586872305       0.638156365891438     
 -0.226028525362293       -1.06994732129418      -3.893167936035818E-002
 -0.336669451721546        3.18621693662801      -0.688298577893075     
  0.984804048133298       0.117709025466822      -0.735926571740642     
 -0.186965969894735      -2.194148522418811E-002  0.761627212367042     
  1.522398418466840E-002  0.284402895574815      -0.116455236944987     
 -0.712162123283273       0.546230482068418       -1.55657634845087     
  0.849487289062172      -0.520744748505004        3.22878152311028     
   2.26010621690442       -3.03418633631727       0.912110286148643     
  -2.44116968195099        2.58817389159896      -0.369599486497029     
 -0.618931343759049       0.157466562224802        1.21065548758921     
 -0.591574991576890        2.10886297342561      -0.394953064695216     
 -3.543089081919407E-002 -0.595245797834253      -0.973689929007908     
  0.235927537691970       1.228056220158717E-002  0.435435759995671     
 -0.180468300281325       0.403294610386039      -0.653531276612817     
 -0.241015819166937      -0.360524873152053       0.578904041131150     
   1.31482702015558       0.633354278264793        2.47699439844362     
 -0.858380515325667       -1.33020738109224       -1.50456163465909     
  0.344283904759695      -0.279495224769684       0.560865750080233     
   1.42791875544966       0.544150832742019        1.13590367239968     
  0.673472217240576       0.461544022431189      -0.203435520905224     
  0.722403263322720      -4.148187807728247E-003  0.201722038798324     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8151057937423        69.5212070650673        41.1038141110172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3082481420074       -3.07465844061962        2.29122001996982     
**************************************************
     Configuration num.    839
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.525018642706777E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91018261281433      -0.220600459681674       0.177857655483254     
  5.148375743338109E-002   8.02634495790462      -0.166021228286713     
 -4.289625898366104E-002 -4.672141423797277E-002   8.25665060056567     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.57048720023506        2.32664103955384        2.89214061277388     
  0.434435973512319        2.34580918381430        3.05323591413899     
   4.82332007732148        6.14395162908890        2.76899024889446     
   4.49864484541251        2.24352429217426        7.15397036506463     
  0.794453055977423        6.39806377043943        2.74352561639231     
  0.766687755472724        2.02511500318039        6.97969619473420     
   4.71030582926443        6.11634950664910        6.50457997275047     
  0.529323919705446        6.56778822483992        6.40039885073532     
   6.44779665460344        4.24523648449352        4.84591480998163     
   2.44952359493615        4.41801094003842        4.87412221473307     
   6.46390176585963       0.234147510436371        5.05895276779386     
   2.61657833962699       0.425247798073506        4.96823953587586     
   6.67092626335061        4.03702437519671       0.706039418164407     
   2.71777160051203        4.27892140448180       0.643405144086452     
   6.63526270097952       8.924622522513960E-002  0.983475491727696     
   2.53509179853249       0.439751914428851        1.01684875820460     
   6.85143014043200        3.80498982633460        2.73522474226151     
   6.31637407734878        2.34441506198372        5.09839719942408     
   4.41622323733820        4.56751986974290        4.68614072655545     
   2.67776302472734        4.72824677662417        2.55129581657381     
   2.39062468960165        2.48964181425652        4.47851586314193     
  0.550043967866568        4.44200419867957        4.99305409319845     
   6.24545770541055       0.385174155038705        3.21973409055900     
   6.70270853996939        6.24923083141226        4.66871665298585     
   4.37893692117047      -1.990943167400613E-002   5.35495690756159     
   2.69280601668921       0.389781452365810        3.09326680890765     
   2.67809157931094        6.19259338897218        4.98077476255441     
  0.559660727344835       0.467844903355689        4.77935806766345     
   6.10863756402627        4.29749521462513        7.07090652908046     
   6.83419352109168        1.94666872583904       0.559759176350285     
   4.76337620269413        3.90428372881200       0.853645981811589     
   2.71669817762944        4.06321335289535        7.15558651111969     
   1.90092743559774        2.35279917473797       0.904763682626310     
  0.533983591539422        4.37205619325486        8.13881511356325     
   6.54214098771480      -0.211433794178190        7.15475367210804     
   6.58934868694752        6.37408449753848        1.65552155745061     
   4.21711858620081       0.964774843121605       0.749406632602441     
   2.55819028958158       0.758070682049639        6.97674499154726     
   3.19046312833635        6.79473817095437       0.523499196513050     
  0.719043701952427        7.87860062508200       0.612651037361629     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.356618271864     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.579407797912063      -0.132020225186181      -0.428434725749573     
   1.14092156362646      -7.949680605420878E-002 -0.766807286656534     
  -2.83227120833228       0.538664482512481       0.456197321054191     
  0.968044121092537       0.269153847434367      -2.395350158487559E-002
  0.236565263386831      -0.129158609371810      -0.943815538151005     
  -1.57652112922485        3.25368145296794        1.25010287000285     
  -1.75779621601568       0.435438853609379        2.08524890887529     
  0.613964979004709       -2.09730115563331        1.69231487101486     
  0.772709831180524      -0.616653769018173       0.898559886825689     
  0.773329270915396       -2.44113538510973      -0.559585627457616     
  -1.40797592953345       0.505506427303428       0.632715366104648     
 -0.475683170508163       0.118137592552802       0.323582770241988     
  0.877437154306147       0.564717110075132      -0.962639762851960     
  -1.29228869871827       0.856815630304715        2.14374501536436     
 -1.082051460997408E-002  0.960021739988650       7.891637889143036E-002
 -0.960303943466168       0.186228878639646       -1.00897482854488     
 -0.400755258244058       0.608359733104557       0.281819865279106     
 -0.257184241187767      -0.849212739821500      -9.780230998557506E-002
   1.63426873124710       -1.22927047553542      -0.466441580687806     
  -1.07496638114948       0.111903579196538      -5.783254290380357E-002
  0.658897934285005       0.854619731579537       0.491582712532695     
 -0.236929545441419       0.344628159349106      -0.459590294956323     
 -0.141399426268757        1.31861129933284      -0.920330296641055     
 -6.763737857011939E-002  -1.14923490603503       9.355395687776966E-002
   2.10515546232869       0.952454962990299      -0.727995049695888     
  0.135210923786127      -0.920837894203499       -1.49950985037542     
  -1.97268802795386        2.27139294030468       0.632683198411901     
  0.581042033893353      -0.545571940459112       0.516914856129796     
  0.184527626718584       0.770188031935463      -0.818768376950971     
 -6.553195256166882E-003  -1.05837174153289       0.225074845027302     
  -1.29207363693924      -0.255512668199434        1.45984806734622     
   1.57527222490170      -0.780160959418853       -3.38003465308512     
  0.349213316809482      -0.643130048983453        1.08052205663621     
 -0.449550066676907        1.11161119825246        1.02575050594402     
  0.228501982777389      -0.260659757307545       -1.10460216411009     
   1.05112369602368      -0.692766283154957       -1.95505419959195     
   3.10473729336950        1.01828173633889        1.32430998111322     
 -0.559025080083630      -0.809693275683622      -0.943405721147029     
  0.350705199433597       -2.48120899099314       7.365834224623018E-002
  2.113187258497949E-003  8.958324247874112E-002  0.349357019756494     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.6199338898361        11.5671224321520       -30.9595050103196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -1.093643084028913E-002   19.9783963913327       -19.3466855488920     
**************************************************
     Configuration num.    840
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.525018642706777E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89291186031387      -0.223154668873865       0.179679296597076     
  5.155928910988694E-002   8.03886830601527      -0.165350475708839     
 -4.291740904062933E-002 -4.674445029277615E-002   8.26072155301497     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.56798302075799        2.32089262279463        2.89932135920515     
  0.434678297639538        2.35879449884888        3.05951901852820     
   4.81120202699244        6.14492284571547        2.78038700334245     
   4.50191496975739        2.25489897556476        7.14835514979720     
  0.800406105468890        6.43960457927948        2.74782693188236     
  0.745067822175312        2.02263538208328        6.97405194292427     
   4.72138718111974        6.12102743523523        6.52149089745815     
  0.519809281151507        6.57557043891780        6.39815871350382     
   6.41173141918490        4.28407851789067        4.84290290947943     
   2.44095161379914        4.45107687620558        4.87714068515380     
   6.46875394644258       0.216749610062814        5.04041263045323     
   2.62653518623199       0.431652474677009        4.97602710233131     
   6.69195879291829        4.05740755962545       0.706532791365616     
   2.70924904450581        4.29462875942919       0.649443722562883     
   6.63644984054075       8.476912097763360E-002  0.976377973990292     
   2.51553050625365       0.454079374437274        1.02308814673044     
   6.89316300370890        3.78748308377674        2.73804828253910     
   6.27679621310062        2.35333073015898        5.05778367453149     
   4.38684965101147        4.53898548733356        4.70389749023008     
   2.65580599698854        4.72493998213345        2.59227622462742     
   2.39669861539258        2.62373824474639        4.45449782675882     
  0.517374344377064        4.39356264076540        4.99633947632640     
   6.26568777527787       0.368196246879310        3.15947413608062     
   6.67267242547576        6.27801575463529        4.73723649735784     
   4.34633679622756       5.027332987388826E-002   5.35835785786756     
   2.66074835267638       0.379146174986380        3.15616177858232     
   2.62869435745080        6.21011897514826        4.98517916497427     
  0.521536273271836       0.485604751593813        4.77686819572313     
   6.09334745682890        4.25613017449315        7.14484057089031     
   6.81763045406947        1.94766097072876       0.576316552848091     
   4.71989949890852        3.88558537356947       0.881105980106701     
   2.72422096701260        4.01801789314231        7.13818131557409     
   1.91857630425002        2.30451452314011       0.933916368741514     
  0.611868788010579        4.43063019348598        8.11706204565984     
   6.60937207591777      -0.212018076493869        7.19687382652323     
   6.58765432784902        6.41392002228507        1.61375194299367     
   4.22347413381092       0.953500012425865       0.767060483689740     
   2.54399870313058       0.727000915152496        6.97559358284704     
   3.15799175844536        6.80517853352004       0.545008209802873     
  0.732205967842137        7.89330018012340       0.666759907667089     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.185374856635     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.564119666477267      -0.186822004001082      -0.502312890707275     
   1.32170293713766      -0.243876982254390      -0.672978009407319     
  -2.54076398047838       0.657519901289125      -0.113951875870777     
  0.730761338779149       7.268339051709881E-002  0.227603625694060     
  0.414147134528593      -0.120111925612594       -1.10481297649440     
  -1.23063754877875        3.18354471950599        1.28369029167496     
  -2.01132032975972       0.660907237762825        1.91498819376688     
   1.10469096594809       -2.16603698395078        1.88858447961731     
   1.08607578658000       -1.41299562902844       0.805538800593316     
  0.238095640955583       -2.64171679712809      -0.555760832659594     
  -1.92290673450355        1.20875442159539       0.336396378920577     
  -1.43809166988051       0.306027514983431       0.973467158359836     
  0.550626721084054       0.289360276319343      -0.365186924695973     
  -1.29044174992222       0.707302653999202        1.58440070322699     
 -0.228129039549526        1.38910834437203       0.364543474180619     
 -0.292726015585072      -6.417284874963024E-002  -1.02008252106579     
 -0.815456866899325        1.27159052495777      -0.117111747681052     
 -0.292558976475374       -1.02073686893964       1.772481908256513E-002
   2.11624272625628      -0.551639214625083      -0.336284800977541     
 -0.961048945829822       0.405293344526980      -0.448715251246226     
  0.657742842597648      -0.940675251891766       0.403875204537669     
 -0.267114649774357       0.677794344904400      -0.302899263822566     
 -0.314430677871371        1.21963561707554      -0.643677105130482     
 -0.273275533363541       -1.12280672697339      -0.178934444063350     
   2.69867932509055       0.272631822027322      -0.337370488951463     
  0.234462108529670      -0.769451555450611       -2.61840147258948     
  -1.51581885155585        2.80924047679161       0.739140362898039     
   1.80641738056102      -0.446296214630855       0.674644307042307     
  0.108839864447384        1.12689390204441       -1.38552769692154     
  0.116528282003718      -0.916041385753253       4.049727312342434E-002
 -0.688742356149759      -2.226956706105809E-002   1.49368875853198     
   1.72532558824769      -0.629152084590241       -2.67892510022061     
  7.172505757213329E-002 -0.100347817740757       0.849938014657344     
 -0.949314382659375       0.894596106577791        1.23879419212395     
 -0.299694693056955      -0.291220013484510       -1.00305742415630     
  0.395492568558623       -1.47944830803642       -1.48619854841035     
   2.65391769324824       0.942832971649818        1.17541035030680     
 -0.787192719360110      -0.572145925623277      -0.673396038383817     
  0.478169167471487       -2.45050899660174       0.154194232799354     
  0.151017467772626       6.938218582166555E-002  0.368213088631519     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8853129482345        15.2172585066892       -34.7659017456479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.29924404987298        20.9634054978314       -20.9144434533160     
**************************************************
     Configuration num.    841
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.546881219876524E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03609850730533       4.102724367357755E-002  7.407212707449799E-002
  4.931975067445659E-002   7.95143771295532       0.161814001881636     
 -4.160331017425973E-002 -4.531317029247339E-002   8.00778445629065     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.42468308156548        4.11500279394356        3.00937821005651     
   1.43825571756833        3.91107458708303        2.82246354442836     
   5.82000276394240       8.534928199283441E-002   2.61138675562576     
   5.24084531271468        3.51971220619747        6.76798089757651     
   1.64481824999143        7.62238211553084        2.64314422635217     
   1.26499153423876        3.74790634971082        6.73015031691506     
   5.30608985240797        7.58980683637688        7.03359943658651     
   1.36291906010231        7.71908606293333        6.82544735350671     
   7.63126996309709        5.77898187142420        4.79581712371803     
   3.57765069869964        5.66260439645783        4.94042588202969     
   7.64323782323186        1.91147919133294        4.79512597676147     
   3.64998668344887        1.57348099026494        4.97050902773176     
   7.54789681313526        5.67585184682255       0.794983352625832     
   3.50073578803126        5.61797300483814       0.842654729787629     
   7.67323522526912        1.80977235236024       0.764566899904769     
   3.46266110436773        1.55367229560728       0.781574229628477     
   7.81749086328788        5.20359712369249        2.93916531632705     
   7.46405096280085        3.75817096881913        5.22191696179637     
   5.51008966393682        6.16873031134228        4.48957965514679     
   3.09127635696052        5.76111328260907        3.01236659417440     
   3.99736402565033        3.57092557950193        4.70709142541730     
   1.69788660087508        5.56486475185747        5.17014049597354     
   7.06109163792907        2.11311341751720        3.03012248928588     
  4.416303901140598E-002   7.58218492313467        4.24951571091367     
   5.82964467461873        1.37376027582185        5.17581149222578     
   3.52617649545937        1.17936188954375        2.39383963467362     
   3.24101580501001        7.63232056017835        5.34344014881450     
   1.49307446738606        1.99299328409311        4.67546378502998     
   7.40104212694636        6.32090904725858        6.82398578831614     
   7.23688906454685        3.82732001760508       0.511923919352555     
   5.59882905024708        6.05519176802892       0.934420506683321     
   3.95084361000734        5.40749962019657        6.81299848844729     
   3.57129129087929        3.53193738400195        1.12518472829968     
   1.46647349411590        5.40875795070155       0.400067745991716     
   7.99066284649309        1.57407367595335        6.91913496293789     
   7.92545340543700        7.71094130688508        1.23865333952740     
   5.77041353211696        1.72691413397578       0.819321908800056     
   3.45924199914180        2.08700147182269        6.95077302175258     
   3.58213563127161        7.67357116559948       0.479918579348500     
   1.57264086121975        1.74921817382933        1.08147307153639     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.258581294809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.815699518156507      -0.602683365049015       -1.68363832916446     
   2.52981642985933       -2.72124752313017      -5.488084464028364E-002
  0.100692939720938      -0.583125080824950       0.997223021524135     
   1.93121573779062      -3.852746361948662E-002   1.66292429494787     
  0.498212816685998       0.399107560363690        1.38181187377303     
  0.674592770480832      -0.665320565788474       0.183770118027192     
   1.33660549275751      -0.564386367355662       -1.27228419766066     
  0.403897793780323       -1.29508823241301      -0.599342665138525     
 -0.461505192608905       0.834971158029164        1.79910804995145     
 -0.225298264649714        1.32964558846730      -0.405718397477293     
 -0.581857047514549       -2.38810400964425       0.991522422376263     
 -0.843401848229764       0.342953939459691       -1.30337612271504     
 -0.404003307707937        1.06247472424641      -0.365782781428315     
  0.326777285339388      -0.435606579677622      -0.175972800736394     
 -0.578892812205673       0.409940210462681        1.34576234927352     
 -8.418815664823062E-002   3.51255337849190       -2.46451326999895     
  -1.65697437799951        1.47052298424908      -0.508865333944575     
 -0.750984731850165        1.89149719217017       0.181081233124139     
 -0.141128185635326      -0.930998412230229      -0.304162106776067     
  0.714186051158728      -0.554241809313139      -0.987051799169603     
 -0.177284691590730       0.554279671342641      -0.562336031144663     
  -1.01484140075994       -1.30199803604301       0.289132766991866     
  0.758317636194514       0.566025466448249      -0.960853909660386     
 -0.807329489053417       0.462288507639830       0.451871739025770     
 -0.976582694813310       8.933820585833002E-002  0.119269341191129     
   1.38135015577528       -1.00345064572002        4.78597173175694     
  0.611027472404539       0.283648844896587       4.310634380609792E-002
  0.248606942150607       0.664644846517972      -0.685469089636540     
  8.480681987041461E-002 -0.400500186468476       -1.09901103158499     
  0.713155622958517       0.124006320937027      -0.347953654304406     
  0.664792283157093      -0.351468234833839        1.44619231366240     
 -0.214267836146040       9.749963567827889E-002 -0.115027567560605     
  0.588595681901593       0.387207618609277       0.539151747018095     
 -0.208321497883521       0.622229574979843        1.04007894137720     
 -0.301319177508504       0.503534678447164       -1.97643944715334     
 -0.829455235410951      -0.585721626998848      -3.948903604094432E-004
  -1.30179555210479       -1.15923271644633       -1.10944425429724     
 -0.686859820880636      -0.863493472402116       3.835546191795705E-002
  -1.50009443043408       0.360359822826144       0.108386829653836     
 -0.629050499851136       0.476570328812392      -0.423307626406936     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.07859702790161        30.2265564793597        46.5780184498106     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9366368081935       -14.6401077957657       -3.56660131955677     
**************************************************
     Configuration num.    842
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.546881219876524E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04966483659527       5.168589672727603E-002  6.498131641627375E-002
  4.938572271820988E-002   7.95149139615070       0.149093521018809     
 -4.157336628619344E-002 -4.528055624100397E-002   8.00202087160396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43562194758020        4.12887360705399        3.00441035588066     
   1.42600727441277        3.90551871547194        2.80793244910397     
   5.81816932543515       7.459011164375208E-002   2.58341755576737     
   5.24894214723807        3.52690535610901        6.75832429529545     
   1.67119942528843        7.63587037056123        2.63794983974301     
   1.28141770721967        3.75563659238483        6.71253344368139     
   5.32777147069404        7.61106635217539        7.01016878222154     
   1.37701004145058        7.73398040205853        6.79668553183855     
   7.62607518318006        5.81579320194561        4.75654582934761     
   3.59490954556436        5.70544946651450        4.92984626242222     
   7.63835502154682        1.92690496393260        4.78998308963861     
   3.66797256224929        1.59368305729232        4.95710886200349     
   7.54476520141070        5.71020193217501       0.813228825186917     
   3.52359547387941        5.63160239879813       0.812424060206872     
   7.64958138072619        1.85731134527115       0.754691091129139     
   3.40510197026823        1.58634652075123       0.744672430627040     
   7.80317070800907        5.28490699974439        2.90565154500324     
   7.46037348580633        3.81878723927388        5.20120464167143     
   5.55862889906330        6.16305692880396        4.41718320070585     
   3.08231344441267        5.75477778891240        3.00416783432453     
   4.00306439789252        3.56986987826289        4.69710715337133     
   1.70718222055353        5.56001924235445        5.24868788078974     
   7.06911124044719        2.09338500016057        3.01787712970607     
   8.07572267037090        7.62836340760042        4.27043282308235     
   5.82409538570921        1.38165727545003        5.23328532178664     
   3.53687855907251        1.16412359929744        2.35635284142915     
   3.24375336825835        7.62757810904768        5.26513335968908     
   1.46984645647751        1.97669233863319        4.58791309960332     
   7.38139423297723        6.37948949566052        6.75810418991375     
   7.24067076878223        3.80026878573840       0.548717197015865     
   5.62422473844112        6.09677376925444       0.897154950925649     
   3.99771788329588        5.35973716842346        6.75371397317151     
   3.57231944896453        3.52159757907855        1.11829283480764     
   1.46540578797511        5.36328742333633       0.369845675002319     
  2.545630666451246E-002   1.50040629680716        6.86254625962217     
   7.94148734675782        7.76395937513136        1.25221300143369     
   5.76184414683240        1.71235322393755       0.815858264417061     
   3.50097050416630        2.03860114359891        6.90570941447042     
   3.55313311905824        7.71395759715045       0.405371414903552     
   1.58622438634993        1.74105083129433        1.05128068558564     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.333117722410     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.862496907946943      -0.834997722447161       -1.58069974041265     
   2.01065324885217       -2.39775115805262      -3.863533827458740E-002
  0.274008724523487      -0.276356121547620        1.01987156942518     
   2.25859381229807      -0.444625514213658        1.54549401611308     
  0.209526662888653       0.629953086045878        1.43574203486539     
  0.484893174328511      -0.850695630516525       1.093366790052620E-002
   1.31360983410398      -0.307439555965763       -1.27509896175607     
  0.412999721658171       -1.64416059517602      -0.563717809735390     
 -0.228276079184859       0.785569485810248        2.01528599003540     
 -0.479395294065076       0.734269815694897      -0.709850141596713     
 -0.498189363883289       -2.33021890409038       0.935810457969932     
 -0.916481486210957      -6.648940341378982E-003  -1.59859257853718     
  5.694508228198562E-002  0.754703881865444       -1.03124848962967     
  7.222822739645766E-002 -0.378227912584473      -0.172498124304836     
 -0.614012318123058      -6.024735543071496E-002   1.58417737451534     
  0.559716123058237        3.04422082257416       -1.78090535012723     
 -0.928556294420445       0.772150625599501      -0.518336543267905     
 -0.645374976033451        1.64313777691401       0.190910351720682     
 -0.708130719305331      -0.853362522208028      -0.138172241464255     
  0.723267559941376      -0.591664012205997      -0.802659074479821     
 -0.181693137681175       0.756051614628523      -0.670234289916305     
 -0.749465824420009       -1.04046188924523      -0.231138120938600     
  0.483233099372846       0.794601942542829      -0.702953290011067     
 -0.695273095351502       0.274024213270267       0.550605525440078     
 -0.734953555908293       0.264083185049458      -9.093880355286202E-002
   1.43952145430848      -0.948377063020042        4.39810136927039     
  0.704239769997784       0.422284594512985       3.837413015851254E-002
  0.491766412945301       0.789290224819895      -0.589455979631061     
  0.248046648941084      -0.537712491006391      -0.611889476092078     
  0.684443549113098       0.272045875678724      -0.339455654137583     
  0.406502167016708      -0.468951590037012        1.54658819703477     
 -0.434269396511258       0.810018991635070       0.221183668752111     
  0.471809847186081       0.517493796655543       0.377401821330150     
 -0.381683519909756       0.973014583146362        1.36846428906939     
 -0.670415783879077        1.06665322764907       -2.52549230224725     
 -0.914957505967282      -0.363503374756972      -0.310108165468294     
 -0.918205022687183       -1.00972005324683       -1.25342150438232     
 -0.940865977254832      -0.480569798903426       0.292315803177259     
  -1.48052377638441      -0.142144141538075       0.266129781138178     
  -1.03552636341141       0.702584809778985      -0.254731018479651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.44172131975393        32.9849966290913        54.1244706403737     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7276811664382       -11.6908643133554       -2.87757445611280     
